Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3876. 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 17-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------------- Pop analysis of S2NP -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.71487 -1.50936 -0.00471 N -1.99786 0.13589 0.00387 S -0.44869 0.75576 0.0118 P 0.38227 -1.19356 0.00291 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.714873 -1.509360 -0.004715 2 7 0 -1.997863 0.135890 0.003874 3 16 0 -0.448687 0.755756 0.011799 4 15 0 0.382266 -1.193565 0.002915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.669433 0.000000 3 S 2.595044 1.668606 0.000000 4 P 2.120796 2.726255 2.119060 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6302119 4.6944660 2.5599673 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 263.4230035667 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 8.15D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383148. 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) = -1192.42316111 A.U. after 16 cycles NFock= 16 Conv=0.19D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95641 -88.95632 -77.12675 -14.39407 -8.01690 Alpha occ. eigenvalues -- -8.01679 -6.59872 -5.98100 -5.98089 -5.97668 Alpha occ. eigenvalues -- -5.97658 -5.97412 -5.97399 -4.76210 -4.75887 Alpha occ. eigenvalues -- -4.75583 -0.97422 -0.75556 -0.70807 -0.51666 Alpha occ. eigenvalues -- -0.47873 -0.42022 -0.41328 -0.32657 -0.29246 Alpha occ. eigenvalues -- -0.28765 -0.24620 Alpha virt. eigenvalues -- -0.10257 -0.07912 -0.07357 0.05800 0.06037 Alpha virt. eigenvalues -- 0.23200 0.25648 0.25842 0.28914 0.30198 Alpha virt. eigenvalues -- 0.31684 0.34240 0.35186 0.35241 0.37406 Alpha virt. eigenvalues -- 0.42996 0.44559 0.49984 0.55622 0.56915 Alpha virt. eigenvalues -- 0.59611 0.63813 0.68860 0.71745 0.76265 Alpha virt. eigenvalues -- 0.79035 0.81527 0.81827 0.85792 0.90352 Alpha virt. eigenvalues -- 0.96120 0.97341 1.01688 1.08807 1.14316 Alpha virt. eigenvalues -- 1.27979 1.82301 1.82616 1.91549 2.21246 Alpha virt. eigenvalues -- 2.38583 3.36126 3.62247 3.86225 3.94716 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.95641 -88.95632 -77.12675 -14.39407 -8.01690 1 1 S 1S -0.02427 0.99581 0.00001 0.00000 0.02610 2 2S -0.00036 0.01485 0.00001 -0.00002 -0.09545 3 2PX -0.00001 0.00005 -0.00002 0.00001 -0.00033 4 2PY 0.00000 0.00007 0.00001 -0.00005 -0.00067 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00061 -0.02422 0.00018 0.00007 -0.00799 7 3PX 0.00002 -0.00012 0.00024 -0.00007 -0.00017 8 3PY -0.00005 -0.00009 -0.00002 0.00033 0.00026 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00035 0.00333 -0.00090 -0.00001 0.00372 11 4PX -0.00008 0.00034 -0.00036 0.00028 0.00100 12 4PY -0.00015 0.00013 -0.00004 -0.00014 0.00130 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 14 5XX -0.00018 0.00848 0.00013 -0.00001 0.00160 15 5YY -0.00023 0.00849 -0.00001 0.00021 0.00196 16 5ZZ -0.00021 0.00848 0.00000 -0.00001 0.00168 17 5XY 0.00002 -0.00001 0.00002 0.00000 0.00020 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 N 1S 0.00001 0.00001 -0.00001 0.99284 -0.00006 21 2S 0.00008 0.00008 -0.00007 0.03441 0.00018 22 2PX 0.00003 -0.00002 -0.00003 0.00143 -0.00029 23 2PY 0.00004 -0.00004 0.00002 -0.00080 -0.00030 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00008 0.00008 0.00028 0.00289 -0.00005 26 3PX 0.00014 0.00018 0.00012 -0.00077 -0.00133 27 3PY -0.00011 -0.00007 -0.00007 0.00043 0.00035 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00011 0.00005 0.00000 -0.00802 -0.00060 30 4YY 0.00004 -0.00012 -0.00002 -0.00801 -0.00017 31 4ZZ 0.00000 0.00000 -0.00007 -0.00797 0.00026 32 4XY -0.00007 0.00004 -0.00001 0.00001 -0.00024 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.99581 0.02428 0.00001 0.00000 -0.27851 36 2S 0.01485 0.00036 0.00001 -0.00002 1.01772 37 2PX -0.00003 -0.00001 -0.00002 0.00005 -0.00366 38 2PY -0.00008 0.00000 0.00002 0.00001 -0.00655 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 40 3S -0.02422 -0.00057 0.00019 0.00007 0.07876 41 3PX 0.00001 0.00006 0.00014 -0.00032 -0.00091 42 3PY 0.00015 0.00002 -0.00019 -0.00011 -0.00197 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 44 4S 0.00335 -0.00019 -0.00090 -0.00001 -0.02058 45 4PX 0.00006 0.00009 -0.00015 0.00027 -0.00033 46 4PY -0.00037 0.00013 0.00033 -0.00017 0.00435 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 48 5XX 0.00850 0.00018 0.00001 0.00015 -0.01662 49 5YY 0.00847 0.00023 0.00011 0.00005 -0.01733 50 5ZZ 0.00848 0.00020 -0.00001 -0.00001 -0.01751 51 5XY 0.00000 -0.00001 -0.00006 0.00011 0.00028 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 P 1S 0.00000 0.00000 0.99625 0.00000 -0.00002 55 2S -0.00001 -0.00001 0.01415 0.00000 -0.00003 56 2PX 0.00001 0.00002 -0.00009 0.00000 -0.00006 57 2PY -0.00002 0.00000 0.00005 0.00000 0.00014 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00012 0.00013 -0.02687 0.00012 -0.00031 60 3PX -0.00006 -0.00018 0.00015 0.00003 0.00028 61 3PY 0.00016 -0.00002 -0.00009 -0.00002 -0.00062 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4S -0.00051 -0.00054 0.00482 -0.00032 0.00464 64 4PX 0.00007 0.00033 -0.00062 0.00008 -0.00075 65 4PY -0.00034 0.00011 0.00034 -0.00005 0.00323 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 67 5XX 0.00001 0.00011 0.00933 -0.00004 -0.00026 68 5YY 0.00009 0.00000 0.00934 -0.00005 -0.00078 69 5ZZ -0.00002 -0.00002 0.00932 -0.00002 -0.00011 70 5XY -0.00005 0.00002 0.00001 -0.00001 0.00031 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -8.01679 -6.59872 -5.98100 -5.98089 -5.97668 1 1 S 1S -0.27851 -0.00001 -0.00010 0.00087 -0.00013 2 2S 1.01772 -0.00009 0.00038 -0.00344 0.00047 3 2PX 0.00366 0.00021 0.06234 -0.59672 -0.05418 4 2PY 0.00654 0.00000 -0.08505 0.78349 -0.03848 5 2PZ 0.00005 0.00000 -0.00031 0.00280 -0.00037 6 3S 0.07864 -0.00034 0.00033 -0.00131 0.00047 7 3PX 0.00119 -0.00093 0.00197 -0.01907 -0.00188 8 3PY 0.00189 0.00009 -0.00377 0.02627 -0.00226 9 3PZ 0.00001 0.00000 -0.00002 0.00010 -0.00002 10 4S -0.02023 0.00492 -0.00330 0.00765 -0.00344 11 4PX -0.00375 0.00205 -0.00226 0.00777 -0.00052 12 4PY -0.00179 0.00025 -0.00036 -0.00465 -0.00095 13 4PZ -0.00002 0.00001 -0.00001 0.00000 -0.00001 14 5XX -0.01736 -0.00097 0.00008 -0.00078 -0.00025 15 5YY -0.01652 -0.00009 -0.00090 0.00270 -0.00069 16 5ZZ -0.01751 -0.00004 -0.00003 -0.00051 -0.00024 17 5XY -0.00021 -0.00019 -0.00014 -0.00047 -0.00023 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00001 0.00000 -0.00001 0.00002 0.00000 20 2 N 1S -0.00007 0.00005 -0.00011 0.00009 -0.00016 21 2S 0.00022 0.00020 -0.00157 0.00127 -0.00107 22 2PX 0.00006 0.00012 0.00022 0.00029 0.00018 23 2PY 0.00035 -0.00007 0.00042 0.00050 0.00019 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00005 -0.00118 0.00725 -0.00585 0.00509 26 3PX -0.00127 -0.00044 0.00605 -0.00226 0.00277 27 3PY 0.00103 0.00025 -0.00037 0.00499 -0.00096 28 3PZ 0.00000 0.00000 0.00001 0.00002 0.00000 29 4XX -0.00022 0.00010 0.00085 0.00064 0.00051 30 4YY -0.00072 0.00004 0.00002 -0.00135 -0.00058 31 4ZZ 0.00032 0.00020 -0.00107 0.00087 -0.00091 32 4XY 0.00007 -0.00005 0.00090 0.00022 -0.00031 33 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 35 3 S 1S -0.02613 -0.00001 -0.00087 -0.00009 -0.00212 36 2S 0.09543 -0.00009 0.00344 0.00036 0.00786 37 2PX -0.00029 0.00010 0.97994 0.10490 0.09812 38 2PY -0.00060 -0.00018 -0.09800 -0.01254 0.98365 39 2PZ 0.00000 0.00000 0.00219 0.00022 0.00598 40 3S 0.00677 -0.00035 0.00136 -0.00005 -0.00097 41 3PX -0.00049 -0.00057 0.03253 0.00271 0.00400 42 3PY -0.00036 0.00074 -0.00238 -0.00082 0.03072 43 3PZ 0.00000 0.00000 0.00008 0.00000 0.00019 44 4S -0.00010 0.00493 -0.00820 0.00161 -0.00109 45 4PX -0.00065 0.00086 -0.00804 -0.00084 -0.00029 46 4PY -0.00074 -0.00188 0.00455 -0.00118 -0.00833 47 4PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00005 48 5XX -0.00141 -0.00019 -0.00217 0.00006 -0.00039 49 5YY -0.00139 -0.00087 0.00013 0.00033 -0.00124 50 5ZZ -0.00161 -0.00004 0.00050 0.00014 0.00059 51 5XY 0.00034 0.00037 -0.00167 0.00022 -0.00068 52 5XZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 53 5YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 54 4 P 1S -0.00003 -0.27412 0.00000 0.00000 -0.00005 55 2S -0.00004 1.02339 -0.00011 0.00008 -0.00008 56 2PX -0.00016 -0.00745 0.00000 0.00016 0.00021 57 2PY 0.00000 0.00417 0.00018 0.00013 -0.00031 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.00037 0.07919 0.00007 -0.00005 -0.00221 60 3PX 0.00073 -0.00147 -0.00017 -0.00045 -0.00085 61 3PY -0.00003 0.00082 -0.00058 -0.00059 0.00121 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4S 0.00558 -0.02155 0.00658 -0.00530 0.00084 64 4PX -0.00334 0.00400 -0.00135 0.00268 -0.00076 65 4PY -0.00046 -0.00224 0.00259 0.00077 -0.00012 66 4PZ -0.00001 0.00000 0.00001 0.00001 0.00000 67 5XX -0.00094 -0.01919 -0.00017 0.00101 0.00084 68 5YY -0.00031 -0.01912 -0.00107 -0.00001 0.00184 69 5ZZ -0.00013 -0.01949 -0.00017 0.00014 -0.00011 70 5XY -0.00007 0.00006 0.00027 0.00041 -0.00102 71 5XZ 0.00000 0.00000 0.00000 0.00001 0.00000 72 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -5.97658 -5.97412 -5.97399 -4.76210 -4.75887 1 1 S 1S 0.00212 0.00000 0.00000 -0.00002 -0.00003 2 2S -0.00787 0.00000 0.00000 -0.00004 -0.00002 3 2PX 0.78667 0.00006 -0.00273 -0.00002 -0.00002 4 2PY 0.59865 0.00012 -0.00562 0.00006 -0.00008 5 2PZ 0.00556 -0.02176 0.99102 0.00000 0.00000 6 3S 0.00104 0.00000 0.00000 -0.00096 -0.00123 7 3PX 0.02404 0.00000 -0.00008 0.00081 0.00102 8 3PY 0.01936 0.00000 -0.00016 -0.00017 0.00048 9 3PZ 0.00018 -0.00071 0.02911 0.00000 0.00001 10 4S 0.00062 0.00000 0.00000 0.00097 0.00126 11 4PX -0.00709 0.00000 0.00002 0.00036 0.00115 12 4PY -0.00478 0.00000 0.00005 0.00229 0.00058 13 4PZ -0.00005 0.00061 -0.00868 0.00001 0.00001 14 5XX 0.00044 0.00000 0.00000 0.00119 0.00143 15 5YY 0.00107 0.00000 -0.00001 0.00004 0.00023 16 5ZZ -0.00063 0.00000 0.00001 -0.00025 -0.00024 17 5XY 0.00072 0.00000 0.00000 0.00002 0.00049 18 5XZ 0.00001 0.00004 0.00026 0.00000 0.00001 19 5YZ 0.00001 0.00011 0.00054 0.00000 0.00000 20 2 N 1S 0.00014 0.00000 0.00000 0.00000 0.00006 21 2S 0.00093 0.00000 0.00000 0.00000 0.00031 22 2PX 0.00010 0.00000 0.00000 -0.00008 -0.00014 23 2PY 0.00028 0.00000 0.00000 -0.00014 0.00008 24 2PZ 0.00000 -0.00016 -0.00017 0.00000 0.00000 25 3S -0.00444 0.00000 0.00000 0.00000 -0.00239 26 3PX -0.00191 0.00000 0.00000 0.00055 -0.00081 27 3PY 0.00174 0.00000 0.00000 0.00098 0.00045 28 3PZ 0.00000 0.00020 0.00021 0.00001 0.00000 29 4XX 0.00011 0.00000 0.00000 0.00002 -0.00001 30 4YY -0.00005 0.00000 -0.00001 -0.00002 0.00014 31 4ZZ 0.00080 0.00000 0.00001 0.00000 -0.00002 32 4XY 0.00067 0.00000 0.00000 0.00002 0.00013 33 4XZ 0.00000 -0.00061 -0.00018 0.00000 0.00000 34 4YZ 0.00000 -0.00019 0.00061 0.00000 0.00000 35 3 S 1S -0.00015 0.00000 0.00000 0.00002 -0.00003 36 2S 0.00059 0.00000 0.00000 0.00004 -0.00002 37 2PX 0.00869 -0.00279 -0.00006 0.00006 0.00006 38 2PY 0.06607 -0.00574 -0.00013 0.00001 0.00005 39 2PZ 0.00041 0.99102 0.02178 0.00000 0.00000 40 3S -0.00060 0.00000 0.00000 0.00096 -0.00123 41 3PX -0.00041 -0.00008 0.00000 -0.00057 0.00012 42 3PY 0.00134 -0.00017 0.00000 0.00060 -0.00113 43 3PZ 0.00001 0.02911 0.00057 0.00000 -0.00001 44 4S 0.00333 0.00000 0.00000 -0.00098 0.00126 45 4PX -0.00058 0.00002 0.00000 0.00177 0.00011 46 4PY -0.00207 0.00005 0.00000 0.00151 -0.00128 47 4PZ -0.00001 -0.00870 0.00023 0.00001 -0.00001 48 5XX 0.00034 0.00000 0.00000 -0.00034 0.00018 49 5YY 0.00039 0.00001 0.00000 -0.00089 0.00149 50 5ZZ 0.00032 -0.00001 0.00000 0.00025 -0.00024 51 5XY 0.00024 0.00000 0.00000 0.00058 -0.00040 52 5XZ 0.00000 -0.00032 -0.00009 0.00000 0.00000 53 5YZ 0.00000 -0.00050 -0.00012 -0.00001 0.00001 54 4 P 1S 0.00004 0.00000 0.00000 0.00000 -0.00253 55 2S 0.00007 0.00000 0.00000 0.00000 0.00974 56 2PX -0.00035 0.00000 0.00000 0.48416 0.86546 57 2PY -0.00002 0.00000 0.00000 0.86549 -0.48414 58 2PZ 0.00000 0.00008 0.00008 0.00631 -0.00044 59 3S 0.00193 0.00000 0.00000 0.00000 -0.00155 60 3PX 0.00137 0.00000 0.00000 0.01427 0.02552 61 3PY 0.00007 0.00000 0.00000 0.02552 -0.01428 62 3PZ 0.00000 -0.00034 -0.00035 0.00019 -0.00001 63 4S -0.00073 0.00000 0.00000 0.00001 -0.00197 64 4PX 0.00019 0.00000 0.00000 -0.00443 -0.00638 65 4PY -0.00074 -0.00001 -0.00001 -0.00792 0.00357 66 4PZ 0.00000 0.00118 0.00123 -0.00006 0.00000 67 5XX -0.00226 0.00000 0.00000 -0.00106 -0.00082 68 5YY -0.00008 0.00000 0.00000 0.00106 0.00020 69 5ZZ 0.00010 0.00000 0.00000 0.00000 0.00126 70 5XY -0.00020 0.00000 0.00000 -0.00075 0.00097 71 5XZ -0.00001 0.00010 0.00016 -0.00001 0.00000 72 5YZ 0.00000 -0.00012 -0.00003 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -4.75583 -0.97422 -0.75556 -0.70807 -0.51666 1 1 S 1S 0.00000 0.03463 0.05528 0.02203 -0.03941 2 2S 0.00000 -0.15714 -0.25047 -0.09965 0.17903 3 2PX 0.00000 -0.01146 -0.00299 -0.06910 -0.05874 4 2PY 0.00000 -0.05942 -0.02186 0.04485 -0.07293 5 2PZ 0.00007 -0.00037 -0.00013 0.00006 -0.00058 6 3S 0.00000 0.30808 0.53133 0.21435 -0.40693 7 3PX 0.00000 0.02913 0.01055 0.16823 0.14977 8 3PY 0.00000 0.13056 0.05496 -0.10296 0.18032 9 3PZ -0.00032 0.00083 0.00034 -0.00012 0.00144 10 4S 0.00000 0.03894 0.18242 0.10243 -0.24523 11 4PX 0.00000 0.00084 0.01543 0.02185 0.02584 12 4PY -0.00001 -0.01617 -0.00591 0.00311 0.04533 13 4PZ 0.00095 -0.00009 0.00001 0.00008 0.00033 14 5XX 0.00000 -0.00645 0.00088 0.03744 0.01579 15 5YY 0.00000 0.03463 0.00651 -0.03789 0.01771 16 5ZZ 0.00000 -0.02083 -0.01671 -0.00210 -0.01008 17 5XY 0.00000 0.00328 -0.01235 0.01809 0.00734 18 5XZ -0.00026 0.00007 -0.00001 0.00023 0.00012 19 5YZ -0.00006 0.00037 0.00012 -0.00019 0.00020 20 2 N 1S 0.00000 -0.14827 -0.00027 0.12258 -0.06522 21 2S 0.00000 0.30751 0.00056 -0.26776 0.14357 22 2PX 0.00000 0.11730 -0.09343 -0.01995 0.01760 23 2PY 0.00000 -0.06535 -0.16732 0.01053 -0.01044 24 2PZ 0.00004 -0.00004 -0.00122 0.00000 -0.00002 25 3S 0.00000 0.31542 0.00077 -0.34642 0.22529 26 3PX 0.00000 0.05927 -0.03433 -0.01880 0.01801 27 3PY 0.00000 -0.03310 -0.06166 0.01031 -0.01036 28 3PZ -0.00011 -0.00002 -0.00045 0.00001 -0.00001 29 4XX 0.00000 0.00847 -0.01586 0.00456 0.00058 30 4YY 0.00000 0.00445 0.01587 -0.00123 -0.00623 31 4ZZ 0.00000 -0.01498 -0.00002 0.00668 -0.00466 32 4XY 0.00000 -0.00373 -0.01126 -0.00552 -0.00647 33 4XZ 0.00005 0.00006 -0.00012 -0.00004 -0.00002 34 4YZ -0.00003 0.00012 0.00007 -0.00007 -0.00003 35 3 S 1S 0.00000 0.03473 -0.05527 0.02188 -0.03941 36 2S 0.00000 -0.15758 0.25040 -0.09894 0.17902 37 2PX 0.00000 0.04471 -0.01675 -0.07479 0.03102 38 2PY 0.00000 0.04097 -0.01402 0.03547 0.08843 39 2PZ 0.00007 0.00036 -0.00013 -0.00001 0.00060 40 3S 0.00000 0.30900 -0.53124 0.21286 -0.40693 41 3PX 0.00000 -0.09616 0.04059 0.17676 -0.07432 42 3PY 0.00000 -0.09338 0.03785 -0.08961 -0.22251 43 3PZ -0.00032 -0.00081 0.00033 -0.00002 -0.00150 44 4S 0.00000 0.03903 -0.18249 0.10186 -0.24530 45 4PX 0.00000 0.01426 -0.01315 0.00880 -0.02498 46 4PY -0.00001 0.00779 0.01008 -0.02022 -0.04586 47 4PZ 0.00095 0.00009 0.00002 -0.00009 -0.00034 48 5XX 0.00000 0.02088 -0.01442 -0.03133 0.01143 49 5YY 0.00000 0.00733 0.00708 0.03086 0.02208 50 5ZZ 0.00000 -0.02088 0.01667 -0.00203 -0.01010 51 5XY 0.00000 0.02266 0.00284 -0.03077 0.00421 52 5XZ -0.00009 0.00027 -0.00008 -0.00027 0.00009 53 5YZ 0.00026 0.00025 -0.00006 0.00013 0.00023 54 4 P 1S 0.00000 0.01227 -0.00008 0.04656 0.04565 55 2S 0.00000 -0.05534 0.00036 -0.21106 -0.20772 56 2PX -0.00270 0.02650 0.02039 0.04856 -0.00204 57 2PY -0.00572 -0.01485 0.03675 -0.02718 0.00110 58 2PZ 0.99220 -0.00001 0.00027 -0.00002 0.00000 59 3S 0.00000 0.10458 -0.00075 0.43436 0.45634 60 3PX -0.00007 -0.05856 -0.04734 -0.11982 -0.00269 61 3PY -0.00016 0.03280 -0.08529 0.06705 0.00160 62 3PZ 0.02735 0.00003 -0.00062 0.00005 0.00000 63 4S 0.00000 0.02584 -0.00011 0.13220 0.24823 64 4PX 0.00002 -0.00467 0.00453 -0.00109 -0.00508 65 4PY 0.00005 0.00259 0.00820 0.00064 0.00290 66 4PZ -0.00843 0.00000 0.00006 0.00000 0.00000 67 5XX 0.00000 0.01302 0.02475 0.01786 0.00180 68 5YY 0.00000 0.00300 -0.02479 0.01276 -0.00731 69 5ZZ 0.00000 -0.01049 0.00005 -0.02383 -0.00763 70 5XY 0.00000 -0.00946 0.01763 -0.00484 -0.00860 71 5XZ -0.00060 0.00002 0.00018 0.00011 -0.00002 72 5YZ 0.00034 0.00006 -0.00012 0.00023 -0.00002 21 22 23 24 25 O O O O O Eigenvalues -- -0.47873 -0.42022 -0.41328 -0.32657 -0.29246 1 1 S 1S -0.00811 0.00000 0.00104 -0.01106 0.00000 2 2S 0.03900 0.00000 -0.00596 0.05227 0.00000 3 2PX 0.10439 0.00038 0.07714 -0.12951 0.00054 4 2PY -0.11273 0.00079 0.07903 -0.12106 0.00112 5 2PZ -0.00035 -0.14159 0.00065 -0.00103 -0.19934 6 3S -0.07445 -0.00001 0.00784 -0.11608 0.00000 7 3PX -0.27008 -0.00099 -0.20304 0.34844 -0.00146 8 3PY 0.28879 -0.00205 -0.20681 0.32156 -0.00302 9 3PZ 0.00089 0.36696 -0.00169 0.00276 0.53465 10 4S -0.11215 -0.00001 0.03061 -0.11028 0.00000 11 4PX -0.07568 -0.00041 -0.08616 0.16892 -0.00081 12 4PY 0.04739 -0.00085 -0.06611 0.14420 -0.00168 13 4PZ 0.00006 0.15137 -0.00060 0.00127 0.29800 14 5XX -0.03486 -0.00008 0.00683 0.02606 -0.00004 15 5YY 0.04374 -0.00041 -0.02052 0.00869 -0.00005 16 5ZZ -0.00758 0.00048 0.00841 -0.01757 0.00009 17 5XY -0.01887 -0.00020 -0.04758 -0.02082 -0.00007 18 5XZ -0.00019 0.01550 -0.00027 0.00002 0.00869 19 5YZ 0.00028 0.04142 -0.00032 0.00011 0.00521 20 2 N 1S -0.00010 0.00001 -0.06921 0.00008 0.00000 21 2S 0.00018 -0.00002 0.15432 -0.00019 0.00000 22 2PX -0.17241 -0.00087 -0.27001 -0.09762 -0.00001 23 2PY -0.30789 -0.00188 0.15107 -0.17504 -0.00002 24 2PZ -0.00225 0.32467 0.00016 -0.00128 0.00050 25 3S 0.00050 -0.00004 0.25916 -0.00032 0.00000 26 3PX -0.08776 -0.00058 -0.17969 -0.05700 0.00000 27 3PY -0.15685 -0.00125 0.10058 -0.10237 -0.00001 28 3PZ -0.00114 0.21613 0.00011 -0.00075 0.00046 29 4XX -0.01671 -0.00013 -0.02566 -0.01398 0.00004 30 4YY 0.01669 0.00015 0.00478 0.01400 0.00017 31 4ZZ 0.00000 -0.00002 0.00549 0.00000 -0.00021 32 4XY -0.01183 -0.00012 0.02858 -0.00995 0.00010 33 4XZ -0.00012 0.02714 0.00007 -0.00010 -0.00942 34 4YZ 0.00008 -0.01513 0.00007 0.00007 -0.01693 35 3 S 1S 0.00815 0.00000 0.00102 0.01107 0.00000 36 2S -0.03920 0.00000 -0.00584 -0.05233 0.00000 37 2PX -0.15077 0.00041 -0.02689 -0.03517 -0.00056 38 2PY 0.02960 0.00083 -0.10730 -0.17370 -0.00116 39 2PZ -0.00025 -0.14200 -0.00071 -0.00111 0.19902 40 3S 0.07493 -0.00001 0.00756 0.11610 0.00001 41 3PX 0.38768 -0.00105 0.06976 0.09109 0.00151 42 3PY -0.07810 -0.00216 0.28180 0.46518 0.00311 43 3PZ 0.00064 0.36804 0.00187 0.00297 -0.53383 44 4S 0.11249 -0.00001 0.03028 0.11062 0.00000 45 4PX 0.08004 -0.00043 0.01117 0.03430 0.00084 46 4PY -0.03937 -0.00089 0.10830 0.21930 0.00173 47 4PZ 0.00000 0.15177 0.00068 0.00138 -0.29754 48 5XX -0.03668 0.00013 0.02384 -0.02966 0.00000 49 5YY 0.02775 0.00035 -0.03750 -0.00512 -0.00010 50 5ZZ 0.00762 -0.00048 0.00843 0.01760 0.00010 51 5XY -0.03197 0.00026 -0.03559 0.01847 -0.00002 52 5XZ -0.00033 -0.02719 -0.00016 -0.00005 -0.00028 53 5YZ 0.00004 -0.03497 -0.00041 -0.00010 0.01012 54 4 P 1S -0.00009 0.00000 0.03202 0.00000 0.00000 55 2S 0.00041 0.00002 -0.15134 -0.00001 0.00000 56 2PX -0.04745 0.00020 -0.08903 0.05890 0.00000 57 2PY -0.08507 0.00038 0.04975 0.10567 0.00001 58 2PZ -0.00062 -0.06753 0.00003 0.00077 0.00019 59 3S -0.00083 -0.00003 0.31472 -0.00008 0.00000 60 3PX 0.11965 -0.00051 0.22672 -0.15725 -0.00001 61 3PY 0.21443 -0.00097 -0.12665 -0.28211 -0.00002 62 3PZ 0.00156 0.17161 -0.00007 -0.00205 -0.00051 63 4S -0.00063 -0.00004 0.28997 0.00019 0.00000 64 4PX 0.02063 -0.00019 0.04333 -0.04265 0.00000 65 4PY 0.03685 -0.00039 -0.02410 -0.07634 0.00000 66 4PZ 0.00027 0.06866 -0.00001 -0.00056 -0.00020 67 5XX -0.03765 0.00016 -0.03324 0.04099 0.00010 68 5YY 0.03762 -0.00018 0.00315 -0.04098 0.00035 69 5ZZ -0.00001 0.00002 0.00864 0.00002 -0.00044 70 5XY -0.02674 0.00013 0.03411 0.02919 0.00021 71 5XZ -0.00027 -0.03179 0.00006 0.00030 -0.01952 72 5YZ 0.00018 0.01782 0.00006 -0.00019 -0.03507 26 27 28 29 30 O O V V V Eigenvalues -- -0.28765 -0.24620 -0.10257 -0.07912 -0.07357 1 1 S 1S 0.00542 0.00000 0.00000 -0.00114 0.01946 2 2S -0.02344 0.00000 0.00000 0.00143 -0.08906 3 2PX 0.09588 0.00008 -0.00037 -0.10674 -0.09650 4 2PY -0.05086 0.00014 -0.00077 0.08984 -0.03549 5 2PZ -0.00002 -0.02531 0.13384 0.00022 -0.00047 6 3S 0.06665 0.00000 0.00000 -0.02227 0.21880 7 3PX -0.26434 -0.00021 0.00105 0.29201 0.27454 8 3PY 0.14051 -0.00040 0.00214 -0.25231 0.10463 9 3PZ 0.00005 0.07080 -0.37434 -0.00063 0.00136 10 4S 0.01077 0.00000 -0.00001 0.10825 0.48974 11 4PX -0.07499 -0.00011 0.00083 0.45519 0.36342 12 4PY 0.01454 -0.00023 0.00170 -0.36473 0.19109 13 4PZ -0.00013 0.03922 -0.29877 -0.00081 0.00210 14 5XX -0.04046 -0.00023 -0.00004 -0.07326 -0.02149 15 5YY 0.03176 0.00040 -0.00047 0.08090 -0.01254 16 5ZZ 0.00031 -0.00017 0.00051 -0.01669 0.02561 17 5XY 0.01012 -0.00015 -0.00019 -0.03204 0.03458 18 5XZ -0.00008 0.04609 0.00881 -0.00037 0.00005 19 5YZ 0.00024 -0.03989 0.04748 0.00056 -0.00016 20 2 N 1S 0.06524 0.00000 0.00000 -0.07773 0.00203 21 2S -0.13460 0.00000 0.00000 0.14196 -0.00371 22 2PX 0.34946 0.00112 -0.00108 0.16324 0.06081 23 2PY -0.19535 0.00220 -0.00219 -0.08795 0.11867 24 2PZ -0.00011 -0.38780 0.38358 -0.00003 0.00085 25 3S -0.26868 0.00000 0.00000 0.76675 -0.02008 26 3PX 0.24988 0.00097 -0.00110 0.18915 0.08987 27 3PY -0.13977 0.00192 -0.00223 -0.10072 0.17226 28 3PZ -0.00008 -0.33715 0.38997 -0.00003 0.00124 29 4XX 0.02274 0.00009 -0.00006 -0.00634 -0.00523 30 4YY 0.01025 -0.00010 0.00007 -0.02385 0.00603 31 4ZZ -0.00319 0.00001 -0.00001 -0.01697 0.00044 32 4XY -0.01171 0.00008 -0.00005 -0.01681 -0.00339 33 4XZ 0.00002 -0.01902 0.01274 -0.00006 -0.00004 34 4YZ 0.00006 0.01058 -0.00712 -0.00009 0.00003 35 3 S 1S 0.00542 0.00000 0.00000 -0.00208 -0.01937 36 2S -0.02344 0.00000 0.00000 0.00577 0.08880 37 2PX 0.09345 0.00007 -0.00038 -0.13098 0.02707 38 2PY -0.05484 0.00014 -0.00077 0.03869 -0.10250 39 2PZ -0.00005 -0.02494 0.13402 -0.00015 -0.00052 40 3S 0.06659 0.00000 0.00000 -0.03290 -0.21722 41 3PX -0.25792 -0.00021 0.00105 0.36395 -0.07350 42 3PY 0.15106 -0.00039 0.00215 -0.10183 0.29320 43 3PZ 0.00014 0.06978 -0.37486 0.00044 0.00149 44 4S 0.01097 0.00000 -0.00001 0.08466 -0.49544 45 4PX -0.05140 -0.00011 0.00084 0.54687 -0.05644 46 4PY 0.05584 -0.00022 0.00172 -0.17641 0.41850 47 4PZ 0.00017 0.03859 -0.29939 0.00052 0.00225 48 5XX 0.00413 -0.00028 0.00018 0.06535 0.03851 49 5YY -0.01285 0.00018 0.00032 -0.05605 -0.00497 50 5ZZ 0.00029 0.00010 -0.00050 -0.01791 -0.02471 51 5XY 0.04183 -0.00028 0.00030 0.06394 -0.02362 52 5XZ 0.00025 0.05830 -0.03588 0.00064 0.00007 53 5YZ 0.00003 -0.01843 -0.03243 -0.00007 0.00006 54 4 P 1S 0.01635 0.00000 0.00000 -0.01953 0.00048 55 2S -0.07851 0.00000 0.00000 0.08820 -0.00220 56 2PX -0.13446 0.00053 0.00041 -0.09506 -0.08750 57 2PY 0.07501 0.00112 0.00084 0.04761 -0.16195 58 2PZ 0.00007 -0.19456 -0.14707 0.00001 -0.00117 59 3S 0.17276 0.00001 0.00000 -0.21909 0.00535 60 3PX 0.36158 -0.00141 -0.00113 0.27840 0.23618 61 3PY -0.20174 -0.00299 -0.00231 -0.14068 0.43851 62 3PZ -0.00019 0.51809 0.40352 -0.00005 0.00317 63 4S 0.17948 0.00002 -0.00001 -0.50218 0.01367 64 4PX 0.15379 -0.00095 -0.00102 0.40167 0.37430 65 4PY -0.08569 -0.00199 -0.00211 -0.20208 0.69415 66 4PZ -0.00009 0.34651 0.36805 -0.00006 0.00502 67 5XX -0.02539 0.00012 -0.00011 -0.01535 0.06168 68 5YY -0.02584 -0.00015 0.00013 0.02987 -0.06207 69 5ZZ 0.01588 0.00002 -0.00002 -0.02287 0.00057 70 5XY -0.00042 0.00011 -0.00009 0.04619 0.04252 71 5XZ -0.00013 -0.02636 0.02243 0.00029 0.00044 72 5YZ -0.00028 0.01475 -0.01260 0.00048 -0.00030 31 32 33 34 35 V V V V V Eigenvalues -- 0.05800 0.06037 0.23200 0.25648 0.25842 1 1 S 1S -0.02040 0.01149 -0.02980 -0.01347 -0.01870 2 2S 0.10538 -0.05848 0.04125 0.03630 0.05395 3 2PX 0.07071 0.05780 -0.01811 -0.00592 -0.06349 4 2PY 0.06005 -0.09262 -0.02510 -0.02628 0.06780 5 2PZ 0.00054 -0.00037 -0.00019 -0.00017 0.00021 6 3S -0.20104 0.11220 -0.64809 -0.25200 -0.33897 7 3PX -0.20359 -0.15844 0.02317 0.09105 0.30564 8 3PY -0.16983 0.26417 0.08605 0.12194 -0.24130 9 3PZ -0.00153 0.00107 0.00055 0.00094 -0.00054 10 4S -0.97363 0.49998 0.40045 0.61625 0.41755 11 4PX -0.52018 -0.32266 -0.26372 -0.06410 -0.35746 12 4PY -0.64967 0.80324 0.07299 -0.17717 -0.05737 13 4PZ -0.00515 0.00368 -0.00031 -0.00118 -0.00131 14 5XX 0.01586 0.07160 -0.14329 0.11490 0.16614 15 5YY 0.06548 -0.12189 -0.03349 0.00403 -0.04077 16 5ZZ -0.06019 0.04654 0.08319 -0.10618 -0.10379 17 5XY 0.00883 0.06272 -0.00984 0.08774 0.00763 18 5XZ 0.00029 0.00043 -0.00078 0.00121 0.00091 19 5YZ 0.00085 -0.00093 -0.00079 0.00097 0.00043 20 2 N 1S -0.06842 -0.00010 0.02418 -0.01365 -0.00048 21 2S 0.09773 0.00013 -0.02729 -0.00828 0.00009 22 2PX 0.24546 0.22040 0.04859 0.00889 -0.09013 23 2PY -0.13734 0.39420 -0.02819 0.00020 -0.16027 24 2PZ -0.00009 0.00287 -0.00002 0.00002 -0.00117 25 3S 0.99499 0.00190 -0.48420 0.20113 0.00678 26 3PX 0.41753 0.37472 -0.13751 0.16077 -0.06423 27 3PY -0.23336 0.66993 0.07542 -0.08553 -0.12543 28 3PZ -0.00016 0.00488 0.00004 -0.00004 -0.00090 29 4XX -0.00788 0.01011 -0.00269 0.00208 0.02784 30 4YY -0.01393 -0.01018 -0.01882 -0.01063 -0.02797 31 4ZZ -0.02884 -0.00005 0.03562 -0.02487 -0.00077 32 4XY -0.00569 0.00722 -0.01479 -0.01366 0.01935 33 4XZ 0.00004 0.00007 -0.00021 0.00001 0.00020 34 4YZ 0.00008 -0.00005 -0.00040 0.00006 -0.00012 35 3 S 1S -0.02044 -0.01147 -0.02962 -0.01445 0.01835 36 2S 0.10559 0.05841 0.04043 0.03943 -0.05266 37 2PX -0.01397 -0.10926 0.01284 0.01487 0.09150 38 2PY -0.09180 0.00085 0.02847 0.02057 -0.01825 39 2PZ -0.00057 -0.00030 0.00020 0.00016 0.00015 40 3S -0.20136 -0.11186 -0.64569 -0.26893 0.33306 41 3PX 0.03760 0.30830 -0.06513 -0.03840 -0.36653 42 3PY 0.26278 0.00306 -0.06342 -0.15164 0.12856 43 3PZ 0.00162 0.00088 -0.00056 -0.00098 -0.00028 44 4S -0.97789 -0.50046 0.39962 0.63205 -0.38727 45 4PX 0.28086 0.85560 -0.20000 0.11152 0.14594 46 4PY 0.78569 0.14505 0.17986 0.17242 -0.33208 47 4PZ 0.00532 0.00324 0.00048 0.00131 -0.00151 48 5XX 0.04517 0.11757 -0.05622 -0.03295 -0.01188 49 5YY 0.03625 -0.06722 -0.12257 0.15874 -0.10531 50 5ZZ -0.06031 -0.04666 0.08464 -0.11160 0.09733 51 5XY 0.02955 0.07146 0.05363 -0.02270 0.10210 52 5XZ 0.00051 0.00095 -0.00015 0.00012 0.00023 53 5YZ 0.00073 0.00006 -0.00123 0.00173 -0.00106 54 4 P 1S 0.02518 -0.00003 -0.04744 -0.01472 -0.00009 55 2S -0.12633 0.00012 0.00930 0.07494 0.00186 56 2PX 0.10121 0.04521 -0.02551 0.19527 0.09200 57 2PY -0.05653 0.08102 0.01541 -0.11400 0.15228 58 2PZ -0.00004 0.00059 0.00001 -0.00011 0.00113 59 3S 0.26148 -0.00049 -1.24501 -0.20383 0.00241 60 3PX -0.28815 -0.15111 0.20217 -0.90264 -0.43295 61 3PY 0.16093 -0.27085 -0.11850 0.52766 -0.71666 62 3PZ 0.00012 -0.00197 -0.00011 0.00050 -0.00531 63 4S 1.12180 -0.00111 1.75612 -0.25605 -0.01924 64 4PX -1.06543 -0.09344 -0.58985 1.29598 0.54935 65 4PY 0.59662 -0.16812 0.33609 -0.75221 0.89303 66 4PZ 0.00046 -0.00123 0.00028 -0.00070 0.00665 67 5XX -0.05800 0.01137 -0.16138 0.15863 0.17506 68 5YY -0.00327 -0.01122 -0.11598 0.05709 -0.16789 69 5ZZ 0.04525 -0.00009 0.12642 -0.09593 -0.00322 70 5XY 0.05170 0.00834 0.04537 -0.10650 0.11747 71 5XZ -0.00003 0.00009 -0.00066 0.00021 0.00124 72 5YZ -0.00018 -0.00005 -0.00148 0.00072 -0.00077 36 37 38 39 40 V V V V V Eigenvalues -- 0.28914 0.30198 0.31684 0.34240 0.35186 1 1 S 1S 0.01619 0.00000 0.01939 0.02296 0.00000 2 2S -0.04558 0.00000 -0.02081 0.01743 0.00000 3 2PX 0.11265 0.00026 0.14254 0.06723 -0.00046 4 2PY 0.14197 0.00053 -0.03995 -0.10768 -0.00096 5 2PZ 0.00113 -0.09277 0.00016 -0.00042 0.16928 6 3S 0.29991 -0.00001 0.45712 0.64969 0.00002 7 3PX -0.46267 -0.00104 -0.59705 -0.22845 0.00190 8 3PY -0.56724 -0.00213 0.14565 0.47018 0.00396 9 3PZ -0.00453 0.37106 -0.00079 0.00200 -0.69485 10 4S 0.06041 0.00003 -0.73303 -1.29464 -0.00001 11 4PX 0.80864 0.00065 0.56936 0.06213 -0.00249 12 4PY 0.66878 0.00132 -0.17751 -1.28364 -0.00521 13 4PZ 0.00608 -0.22893 0.00052 -0.00711 0.91386 14 5XX -0.00050 -0.00004 0.01238 0.07540 0.00004 15 5YY 0.00464 -0.00021 -0.01549 0.12545 0.00017 16 5ZZ -0.01353 0.00025 0.02590 -0.08281 -0.00021 17 5XY -0.07759 -0.00010 -0.12581 0.11541 0.00008 18 5XZ -0.00040 0.00780 -0.00076 0.00117 -0.00772 19 5YZ -0.00010 0.02160 -0.00063 0.00169 -0.01798 20 2 N 1S 0.00003 0.00000 0.00146 -0.00007 0.00000 21 2S 0.00012 0.00000 -0.00831 0.00021 0.00001 22 2PX -0.04884 0.00000 -0.08217 0.03898 0.00016 23 2PY -0.08752 -0.00002 0.04564 0.06965 0.00034 24 2PZ -0.00064 0.00363 0.00003 0.00051 -0.05943 25 3S -0.00176 -0.00002 0.37944 -0.00104 0.00003 26 3PX -0.07447 -0.00020 -0.08078 -0.12919 0.00052 27 3PY -0.13215 -0.00041 0.04385 -0.23233 0.00108 28 3PZ -0.00096 0.07156 0.00004 -0.00169 -0.18751 29 4XX 0.01307 -0.00004 -0.01111 -0.05618 0.00014 30 4YY -0.01314 0.00005 0.04800 0.05612 -0.00013 31 4ZZ 0.00014 0.00000 -0.01889 0.00007 0.00000 32 4XY 0.00915 -0.00004 0.05541 -0.04005 0.00013 33 4XZ 0.00009 0.00850 0.00034 -0.00041 -0.02815 34 4YZ -0.00006 -0.00472 0.00060 0.00026 0.01368 35 3 S 1S -0.01615 0.00000 0.01930 -0.02302 0.00000 36 2S 0.04537 0.00000 -0.02082 -0.01744 0.00000 37 2PX 0.06135 0.00026 0.10861 -0.12748 -0.00052 38 2PY 0.17028 0.00053 -0.09999 0.00071 -0.00109 39 2PZ 0.00115 -0.09304 -0.00028 -0.00036 0.18767 40 3S -0.29964 0.00000 0.45479 -0.65135 0.00004 41 3PX -0.23872 -0.00104 -0.43641 0.52226 0.00213 42 3PY -0.69078 -0.00212 0.43048 0.05211 0.00446 43 3PZ -0.00462 0.37228 0.00129 0.00179 -0.77129 44 4S -0.06132 0.00003 -0.72941 1.29974 -0.00005 45 4PX 0.14327 0.00065 0.44617 -1.12705 -0.00278 46 4PY 1.03803 0.00129 -0.39116 -0.62159 -0.00582 47 4PZ 0.00634 -0.23059 -0.00105 -0.00675 1.00867 48 5XX -0.06359 0.00007 0.08888 -0.02310 -0.00008 49 5YY 0.05852 0.00019 -0.09281 -0.17761 -0.00024 50 5ZZ 0.01428 -0.00026 0.02636 0.08265 0.00032 51 5XY 0.03302 0.00013 -0.07135 -0.07686 -0.00018 52 5XZ -0.00007 -0.01421 -0.00020 -0.00078 0.01835 53 5YZ 0.00038 -0.01855 -0.00099 -0.00194 0.02339 54 4 P 1S 0.00005 0.00000 -0.02420 0.00006 0.00000 55 2S -0.00009 0.00000 -0.01945 0.00003 0.00000 56 2PX 0.04770 0.00072 0.10255 0.07184 0.00034 57 2PY 0.08691 0.00147 -0.05701 0.12850 0.00068 58 2PZ 0.00063 -0.25688 -0.00003 0.00093 -0.11871 59 3S 0.00125 0.00000 -0.72589 0.00184 -0.00002 60 3PX -0.17993 -0.00312 -0.34772 -0.32942 -0.00152 61 3PY -0.32874 -0.00639 0.19311 -0.58915 -0.00307 62 3PZ -0.00238 1.11697 0.00010 -0.00428 0.53872 63 4S -0.00026 -0.00004 0.83117 -0.00439 0.00000 64 4PX 0.27152 0.00311 0.01810 0.35407 0.00276 65 4PY 0.49326 0.00632 -0.00826 0.62824 0.00563 66 4PZ 0.00358 -1.10689 0.00007 0.00457 -0.98457 67 5XX -0.05543 0.00031 -0.16900 0.01879 0.00053 68 5YY 0.05492 -0.00036 -0.02947 -0.01850 -0.00067 69 5ZZ 0.00019 0.00005 0.12819 -0.00014 0.00014 70 5XY -0.03951 0.00027 0.13068 0.01262 0.00046 71 5XZ -0.00041 -0.06397 -0.00020 0.00013 -0.11186 72 5YZ 0.00025 0.03593 -0.00068 -0.00009 0.06745 41 42 43 44 45 V V V V V Eigenvalues -- 0.35241 0.37406 0.42996 0.44559 0.49984 1 1 S 1S 0.00000 -0.01107 -0.03502 0.02842 0.01075 2 2S 0.00000 0.00509 -0.01922 0.02293 -0.00167 3 2PX -0.00057 0.06096 0.09929 -0.11454 0.02049 4 2PY -0.00117 0.20405 -0.06777 0.06061 -0.00283 5 2PZ 0.20384 0.00134 -0.00011 0.00003 0.00004 6 3S -0.00004 -0.27636 -0.97190 0.82239 0.29526 7 3PX 0.00236 -0.25140 -0.46092 0.49463 -0.07867 8 3PY 0.00485 -0.79916 0.26530 -0.24828 -0.00790 9 3PZ -0.84669 -0.00528 0.00025 -0.00004 -0.00027 10 4S 0.00009 0.81316 2.29149 -2.52639 -1.09938 11 4PX -0.00291 0.44538 1.23931 -1.57916 -0.27814 12 4PY -0.00594 0.96666 0.06799 -0.03596 -0.41446 13 4PZ 1.04731 0.00677 0.00382 -0.00458 -0.00312 14 5XX 0.00014 -0.08769 -0.19362 0.13993 -0.07412 15 5YY 0.00103 0.05285 -0.10860 0.06713 0.05809 16 5ZZ -0.00119 0.00936 0.12460 -0.08382 0.00695 17 5XY 0.00046 0.06405 -0.05097 -0.05881 0.38600 18 5XZ -0.02984 0.00005 -0.00131 0.00037 0.00194 19 5YZ -0.10575 0.00047 -0.00168 0.00081 0.00141 20 2 N 1S 0.00000 -0.01571 0.00012 -0.01586 -0.03708 21 2S 0.00000 0.22119 -0.00012 0.06745 -0.00065 22 2PX 0.00001 0.23264 0.01838 0.13145 -0.41009 23 2PY 0.00003 -0.12979 0.03223 -0.07370 0.22985 24 2PZ -0.00286 -0.00008 0.00024 -0.00004 0.00019 25 3S 0.00002 -0.93290 -0.00310 0.40813 0.80318 26 3PX 0.00003 -0.08795 0.08982 0.24073 0.47736 27 3PY 0.00006 0.05041 0.16403 -0.13398 -0.26610 28 3PZ -0.00888 0.00004 0.00119 -0.00010 -0.00019 29 4XX -0.00008 0.01083 0.00340 0.02799 0.03668 30 4YY -0.00033 -0.01639 -0.00361 0.02254 -0.04418 31 4ZZ 0.00041 0.08232 0.00019 -0.02369 -0.03296 32 4XY -0.00019 -0.02557 0.00258 -0.00519 -0.07592 33 4XZ 0.01700 -0.00038 0.00003 0.00013 -0.00021 34 4YZ 0.03335 -0.00072 -0.00002 0.00029 -0.00029 35 3 S 1S 0.00000 -0.01112 0.03479 0.02865 0.01084 36 2S 0.00000 0.00527 0.01913 0.02309 -0.00163 37 2PX 0.00053 -0.14178 -0.10924 -0.11232 0.01271 38 2PY 0.00108 -0.15916 0.04836 0.06601 -0.01591 39 2PZ -0.18688 -0.00132 -0.00002 0.00006 -0.00005 40 3S 0.00005 -0.27727 0.96562 0.82883 0.29788 41 3PX -0.00219 0.54853 0.46532 0.47367 -0.03269 42 3PY -0.00448 0.63399 -0.25041 -0.29230 0.07073 43 3PZ 0.77709 0.00520 -0.00015 -0.00035 0.00031 44 4S -0.00011 0.81585 -2.27564 -2.54630 -1.10694 45 4PX 0.00274 -0.58665 -0.58922 -0.80280 0.20698 46 4PY 0.00555 -0.88707 1.08069 1.37192 0.45733 47 4PZ -0.95675 -0.00678 0.00458 0.00565 0.00323 48 5XX 0.00036 -0.03483 0.09236 0.13335 -0.27673 49 5YY 0.00080 0.00077 0.20806 0.07551 0.26189 50 5ZZ -0.00115 0.00863 -0.12371 -0.08448 0.00614 51 5XY 0.00064 0.10129 -0.02059 -0.06442 0.24281 52 5XZ -0.07302 0.00044 0.00058 0.00034 0.00048 53 5YZ -0.07919 0.00023 0.00214 0.00090 0.00239 54 4 P 1S 0.00000 0.00651 0.00011 -0.03869 -0.01191 55 2S 0.00000 -0.00855 0.00024 -0.04779 -0.02802 56 2PX 0.00001 0.07794 0.04376 -0.01181 -0.03850 57 2PY 0.00002 -0.04412 0.07862 0.00723 0.02119 58 2PZ -0.00533 -0.00003 0.00057 0.00001 0.00001 59 3S 0.00000 0.16720 0.00390 -1.25413 -0.42981 60 3PX -0.00004 -0.26878 -0.15415 -0.02045 0.14484 61 3PY -0.00010 0.15276 -0.27763 0.00918 -0.07940 62 3PZ 0.02432 0.00010 -0.00202 0.00000 -0.00004 63 4S 0.00001 -0.95058 -0.01111 4.12397 1.35827 64 4PX 0.00009 0.80048 0.72229 -1.54862 -0.72520 65 4PY 0.00023 -0.45093 1.28431 0.87290 0.40509 66 4PZ -0.04503 -0.00032 0.00937 0.00071 0.00030 67 5XX 0.00024 -0.05133 -0.07999 -0.03981 0.14610 68 5YY 0.00079 -0.12787 0.08008 -0.01003 -0.33019 69 5ZZ -0.00103 0.12691 -0.00034 0.06422 0.17840 70 5XY 0.00051 -0.07172 -0.05648 0.02605 -0.44574 71 5XZ -0.05122 -0.00098 -0.00058 -0.00018 -0.00264 72 5YZ -0.07860 -0.00189 0.00038 -0.00043 -0.00462 46 47 48 49 50 V V V V V Eigenvalues -- 0.55622 0.56915 0.59611 0.63813 0.68860 1 1 S 1S 0.00000 0.00000 0.00636 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02221 0.00000 0.00000 3 2PX 0.00001 -0.00002 -0.09008 0.00001 -0.00011 4 2PY 0.00001 -0.00003 0.02529 0.00002 -0.00022 5 2PZ -0.00159 0.00630 -0.00011 -0.00384 0.03795 6 3S -0.00002 0.00000 0.11220 -0.00002 -0.00001 7 3PX 0.00005 0.00015 0.34984 -0.00007 0.00043 8 3PY 0.00013 0.00027 -0.07593 -0.00011 0.00087 9 3PZ -0.02267 -0.04838 0.00054 0.02068 -0.15120 10 4S 0.00005 0.00003 0.26455 0.00008 0.00005 11 4PX -0.00039 -0.00042 -0.41827 -0.00039 -0.00041 12 4PY -0.00087 -0.00077 0.32814 -0.00087 -0.00082 13 4PZ 0.15296 0.14131 0.00070 0.15313 0.14701 14 5XX 0.00194 0.00209 -0.40895 -0.00051 0.00036 15 5YY 0.00159 -0.00049 0.20806 0.00425 -0.00638 16 5ZZ -0.00353 -0.00160 0.18426 -0.00373 0.00602 17 5XY 0.00274 0.00237 0.12003 0.00058 -0.00140 18 5XZ -0.40291 -0.43961 -0.00119 0.10652 -0.07608 19 5YZ -0.16184 0.05234 0.00047 -0.42972 0.64612 20 2 N 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 21 2S -0.00001 0.00000 -0.00003 -0.00001 0.00000 22 2PX -0.00006 -0.00002 -0.10876 -0.00219 0.00000 23 2PY -0.00010 -0.00004 -0.19293 -0.00449 -0.00001 24 2PZ 0.01785 0.00139 -0.00141 0.78392 0.00053 25 3S 0.00002 0.00000 0.00060 -0.00002 0.00000 26 3PX 0.00014 0.00004 0.26736 0.00195 0.00001 27 3PY 0.00024 0.00007 0.47615 0.00405 0.00002 28 3PZ -0.04476 -0.00141 0.00347 -0.70494 0.00004 29 4XX 0.00016 0.00014 -0.02418 0.00028 0.00042 30 4YY -0.00020 0.00049 0.02424 -0.00032 0.00150 31 4ZZ 0.00003 -0.00063 0.00004 0.00004 -0.00192 32 4XY 0.00014 0.00030 -0.01710 0.00025 0.00092 33 4XZ -0.03388 -0.02868 -0.00017 -0.05783 -0.08514 34 4YZ 0.02010 -0.04972 0.00012 0.03258 -0.15196 35 3 S 1S 0.00000 0.00000 -0.00640 0.00000 0.00000 36 2S 0.00000 0.00000 0.02209 0.00000 0.00000 37 2PX 0.00001 0.00002 0.06892 0.00001 0.00011 38 2PY 0.00001 0.00003 -0.06344 0.00002 0.00022 39 2PZ -0.00163 -0.00624 -0.00017 -0.00375 -0.03802 40 3S -0.00002 0.00000 -0.11354 -0.00002 0.00001 41 3PX 0.00007 -0.00015 -0.24858 -0.00007 -0.00043 42 3PY 0.00014 -0.00026 0.25820 -0.00012 -0.00086 43 3PZ -0.02329 0.04725 0.00079 0.02034 0.15152 44 4S 0.00005 -0.00004 -0.26138 0.00009 -0.00004 45 4PX -0.00043 0.00042 0.50043 -0.00042 0.00043 46 4PY -0.00093 0.00078 -0.18564 -0.00092 0.00085 47 4PZ 0.15665 -0.13591 0.00034 0.15378 -0.14740 48 5XX 0.00040 -0.00133 0.05315 -0.00203 -0.00290 49 5YY -0.00439 0.00331 0.14586 -0.00136 -0.00270 50 5ZZ 0.00399 -0.00198 -0.18308 0.00339 0.00560 51 5XY -0.00077 -0.00067 -0.37153 -0.00280 -0.00416 52 5XZ -0.08239 0.27377 -0.00140 0.42003 0.59110 53 5YZ 0.43952 -0.33233 0.00116 0.13521 0.27415 54 4 P 1S 0.00000 0.00000 0.00003 0.00000 0.00000 55 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 56 2PX 0.00015 0.00000 0.04528 0.00000 0.00000 57 2PY 0.00030 0.00001 0.08086 0.00000 0.00000 58 2PZ -0.05264 -0.00068 0.00059 -0.00087 0.00001 59 3S 0.00003 -0.00001 0.00090 0.00004 0.00000 60 3PX -0.00054 -0.00002 -0.19775 -0.00003 0.00000 61 3PY -0.00111 -0.00003 -0.35327 -0.00006 -0.00001 62 3PZ 0.19382 0.00246 -0.00258 0.01060 -0.00002 63 4S -0.00009 0.00001 -0.00272 -0.00013 0.00000 64 4PX 0.00045 0.00001 0.10328 0.00029 0.00001 65 4PY 0.00082 0.00002 0.18196 0.00046 0.00003 66 4PZ -0.14725 -0.00190 0.00133 -0.08594 0.00006 67 5XX -0.00302 -0.00181 -0.43068 0.00042 0.00053 68 5YY 0.00365 -0.00637 0.42947 -0.00046 0.00201 69 5ZZ -0.00062 0.00819 0.00091 0.00005 -0.00253 70 5XY -0.00257 -0.00394 -0.30632 0.00034 0.00119 71 5XZ 0.62814 0.37283 -0.00316 -0.08454 -0.11204 72 5YZ -0.36446 0.64300 0.00195 0.04627 -0.20022 51 52 53 54 55 V V V V V Eigenvalues -- 0.71745 0.76265 0.79035 0.81527 0.81827 1 1 S 1S -0.00770 -0.00046 -0.01297 0.01133 0.00000 2 2S 0.02668 -0.00328 0.01803 -0.01568 0.00000 3 2PX 0.06489 -0.04175 0.05292 -0.01281 -0.00007 4 2PY 0.04712 0.02990 0.03304 -0.02569 -0.00015 5 2PZ 0.00045 0.00005 0.00034 -0.00018 0.02606 6 3S -0.13539 -0.01056 -0.32979 0.27384 -0.00002 7 3PX -0.27717 0.20055 -0.24927 0.07436 0.00035 8 3PY -0.22996 -0.18328 -0.07204 0.10225 0.00074 9 3PZ -0.00209 -0.00048 -0.00110 0.00079 -0.13057 10 4S -0.53562 -0.20439 0.93357 -0.16235 0.00005 11 4PX -0.07012 -0.48374 0.13604 -0.02328 -0.00065 12 4PY 0.10325 0.06810 0.77552 -0.02458 -0.00133 13 4PZ 0.00040 -0.00097 0.00480 -0.00020 0.23983 14 5XX 0.28857 -0.08112 0.00251 -0.23574 -0.00268 15 5YY -0.09258 -0.29514 0.10089 0.14571 -0.00158 16 5ZZ -0.18289 0.34056 -0.03035 0.08123 0.00426 17 5XY 0.17121 -0.04634 0.46056 0.41688 -0.00357 18 5XZ 0.00249 -0.00161 0.00271 0.00134 0.55519 19 5YZ 0.00107 -0.00432 0.00216 0.00159 0.15915 20 2 N 1S -0.02487 -0.04226 0.00036 0.01031 0.00000 21 2S 0.08026 0.50630 -0.00515 -0.31832 -0.00001 22 2PX -0.10678 -0.45491 -0.32700 0.09905 -0.00002 23 2PY 0.05629 0.25022 -0.59335 -0.05091 -0.00004 24 2PZ 0.00004 0.00017 -0.00431 0.00002 -0.00072 25 3S 0.07154 -0.44815 0.00643 0.47282 0.00001 26 3PX 0.25423 0.93220 0.54343 -0.28822 0.00002 27 3PY -0.13639 -0.51439 0.98999 0.15261 0.00005 28 3PZ -0.00008 -0.00033 0.00719 0.00001 0.00083 29 4XX 0.00729 0.03804 -0.01581 0.03882 -0.00002 30 4YY -0.02266 0.07375 0.01475 -0.12602 -0.00008 31 4ZZ 0.02478 0.15685 -0.00148 -0.06971 0.00009 32 4XY -0.02834 0.03364 -0.01209 -0.15443 -0.00005 33 4XZ -0.00022 -0.00020 -0.00012 -0.00053 0.00423 34 4YZ -0.00039 -0.00045 0.00007 -0.00081 0.00738 35 3 S 1S -0.00763 -0.00029 0.01319 0.01118 0.00000 36 2S 0.02652 -0.00348 -0.01845 -0.01551 0.00000 37 2PX -0.00595 -0.04747 0.00119 0.01526 0.00007 38 2PY -0.07954 0.02073 0.06313 0.02374 0.00015 39 2PZ -0.00047 -0.00002 0.00037 0.00018 -0.02588 40 3S -0.13358 -0.00613 0.33449 0.27005 0.00003 41 3PX 0.05059 0.26263 0.06534 -0.04929 -0.00036 42 3PY 0.35505 -0.07819 -0.25373 -0.11438 -0.00077 43 3PZ 0.00218 0.00029 -0.00128 -0.00080 0.12965 44 4S -0.54349 -0.21677 -0.93048 -0.15015 -0.00006 45 4PX -0.11950 -0.30643 0.59467 0.00092 0.00069 46 4PY 0.00901 0.38398 0.51892 0.02658 0.00141 47 4PZ -0.00028 0.00134 0.00466 0.00018 -0.23813 48 5XX -0.11805 -0.19758 0.28156 -0.28319 0.00076 49 5YY 0.31338 -0.18019 -0.38386 0.19559 -0.00550 50 5ZZ -0.18302 0.34133 0.02959 0.07975 0.00474 51 5XY -0.12196 -0.13314 -0.25180 0.38737 -0.00067 52 5XZ -0.00050 -0.00250 -0.00061 0.00104 -0.15173 53 5YZ 0.00295 -0.00384 -0.00347 0.00184 0.55014 54 4 P 1S -0.02785 0.00581 0.00010 0.00736 0.00000 55 2S -0.00238 -0.00263 0.00008 -0.00881 0.00000 56 2PX -0.07328 0.03628 -0.01740 0.02839 0.00000 57 2PY 0.04076 -0.02056 -0.03156 -0.01571 0.00000 58 2PZ 0.00003 -0.00002 -0.00023 -0.00001 -0.00012 59 3S -0.84099 0.15858 0.00331 0.20600 0.00000 60 3PX 0.36367 -0.20903 0.11901 -0.16551 0.00000 61 3PY -0.20202 0.11872 0.21539 0.09121 0.00001 62 3PZ -0.00016 0.00009 0.00157 0.00006 0.00084 63 4S 1.29012 0.28679 -0.00689 -0.11890 0.00000 64 4PX -0.76472 0.11387 -0.18639 0.23406 0.00000 65 4PY 0.42567 -0.06553 -0.34132 -0.12853 -0.00001 66 4PZ 0.00033 -0.00004 -0.00248 -0.00009 -0.00197 67 5XX 0.28658 -0.18465 0.24064 -0.33951 -0.00149 68 5YY 0.47455 0.14678 -0.24383 0.25502 -0.00550 69 5ZZ -0.69010 0.04565 0.00283 0.03743 0.00699 70 5XY 0.17705 0.31485 0.17252 0.55390 -0.00330 71 5XZ 0.00413 0.00104 0.00172 0.00195 0.31223 72 5YZ 0.00822 0.00156 -0.00122 0.00297 0.55201 56 57 58 59 60 V V V V V Eigenvalues -- 0.85792 0.90352 0.96120 0.97341 1.01688 1 1 S 1S 0.00000 0.00000 -0.01039 0.00658 0.01132 2 2S 0.00000 0.00000 -0.02437 0.04162 0.03122 3 2PX -0.00003 0.00004 0.01824 0.01056 -0.00685 4 2PY -0.00005 0.00007 -0.01305 -0.00583 -0.01487 5 2PZ 0.00923 -0.01181 -0.00002 0.00000 -0.00010 6 3S 0.00000 0.00000 -0.37336 0.28912 0.39995 7 3PX 0.00017 -0.00017 -0.09358 -0.04287 0.03954 8 3PY 0.00033 -0.00033 0.08988 0.13832 0.19911 9 3PZ -0.05884 0.05811 0.00025 0.00067 0.00124 10 4S 0.00001 -0.00003 1.53791 -0.70022 -0.39337 11 4PX -0.00041 0.00114 -0.08985 -0.12483 -0.56006 12 4PY -0.00083 0.00228 1.01342 -0.31862 -0.14921 13 4PZ 0.14642 -0.40290 0.00552 -0.00214 -0.00242 14 5XX -0.00275 -0.00013 -0.05448 0.03194 0.14391 15 5YY 0.00031 0.00508 0.52850 -0.41968 -0.35313 16 5ZZ 0.00244 -0.00495 -0.47861 0.50620 0.31424 17 5XY -0.00317 0.00133 -0.36994 0.14563 -0.38868 18 5XZ 0.56985 0.02442 -0.00073 -0.00068 -0.00276 19 5YZ -0.02982 -0.51628 0.00558 -0.00566 -0.00550 20 2 N 1S 0.00000 0.00000 0.00026 -0.04399 0.00009 21 2S 0.00001 0.00000 -0.00365 0.35600 -0.00187 22 2PX 0.00029 0.00177 -0.06358 0.56041 -0.36263 23 2PY 0.00063 0.00353 -0.10438 -0.31730 -0.64375 24 2PZ -0.10904 -0.61939 -0.00078 -0.00021 -0.00470 25 3S -0.00003 0.00003 0.00223 0.19290 0.00042 26 3PX -0.00037 -0.00322 0.76393 -0.49569 0.59243 27 3PY -0.00078 -0.00647 1.35604 0.29565 1.05523 28 3PZ 0.13471 1.13296 0.00992 0.00026 0.00770 29 4XX -0.00003 0.00083 -0.11413 0.04928 -0.02190 30 4YY 0.00005 -0.00095 0.11362 -0.00199 0.02135 31 4ZZ -0.00001 0.00011 -0.00035 0.02727 -0.00010 32 4XY -0.00003 0.00070 -0.08043 -0.05054 -0.01529 33 4XZ 0.00784 -0.16992 -0.00083 -0.00021 -0.00016 34 4YZ -0.00455 0.09505 0.00052 -0.00034 0.00010 35 3 S 1S 0.00000 0.00000 0.01029 0.00659 -0.01138 36 2S 0.00000 0.00000 0.02379 0.04194 -0.03189 37 2PX -0.00003 0.00003 -0.02102 0.00997 -0.00906 38 2PY -0.00005 0.00007 0.00877 -0.00617 -0.01341 39 2PZ 0.00945 -0.01179 -0.00001 -0.00001 -0.00010 40 3S 0.00000 -0.00001 0.36910 0.29071 -0.40351 41 3PX 0.00017 -0.00017 0.12885 -0.13677 0.14964 42 3PY 0.00034 -0.00032 -0.03203 -0.03431 0.13768 43 3PZ -0.06010 0.05802 0.00018 -0.00058 0.00121 44 4S 0.00001 0.00001 -1.53088 -0.72025 0.40501 45 4PX -0.00043 0.00114 0.90744 0.22025 0.16707 46 4PY -0.00086 0.00229 0.45131 0.27500 -0.56081 47 4PZ 0.14939 -0.40335 0.00514 0.00223 -0.00274 48 5XX -0.00158 -0.00223 -0.64865 -0.41921 -0.08090 49 5YY 0.00475 -0.00248 0.17995 0.02584 0.29419 50 5ZZ -0.00317 0.00471 0.47152 0.51116 -0.31968 51 5XY -0.00053 -0.00328 -0.13011 -0.16515 0.43071 52 5XZ 0.32580 0.45190 -0.00440 -0.00398 0.00323 53 5YZ -0.47635 0.24976 -0.00229 -0.00371 0.00528 54 4 P 1S 0.00000 0.00000 0.00004 -0.00437 0.00003 55 2S 0.00000 0.00000 0.00020 -0.03106 0.00032 56 2PX 0.00002 -0.00002 -0.00641 0.01446 0.00017 57 2PY 0.00004 -0.00004 -0.01130 -0.00821 0.00077 58 2PZ -0.00619 0.00751 -0.00008 -0.00001 0.00000 59 3S 0.00000 -0.00001 0.00194 -0.23533 0.00182 60 3PX -0.00023 0.00013 0.04782 -0.05252 -0.02452 61 3PY -0.00047 0.00026 0.08526 0.02996 -0.04575 62 3PZ 0.08285 -0.04617 0.00062 0.00003 -0.00033 63 4S -0.00001 0.00001 -0.00510 0.84997 -0.00920 64 4PX 0.00089 -0.00066 -0.03630 -0.45233 -0.11271 65 4PY 0.00181 -0.00132 -0.07164 0.25120 -0.21163 66 4PZ -0.31584 0.23193 -0.00051 0.00016 -0.00153 67 5XX -0.00274 0.00087 0.03593 0.23878 0.01502 68 5YY 0.00321 -0.00098 -0.03758 -0.01531 -0.01708 69 5ZZ -0.00047 0.00011 0.00142 -0.21613 0.00219 70 5XY -0.00233 0.00074 0.02924 -0.23801 0.01359 71 5XZ 0.56729 -0.17785 0.00028 0.00012 0.00012 72 5YZ -0.32143 0.09939 -0.00017 0.00065 -0.00009 61 62 63 64 65 V V V V V Eigenvalues -- 1.08807 1.14316 1.27979 1.82301 1.82616 1 1 S 1S 0.00440 0.00563 0.00522 0.00000 0.00000 2 2S 0.03919 0.05967 0.04245 0.00000 0.00000 3 2PX 0.02452 0.02685 -0.00123 -0.00007 0.00006 4 2PY 0.00278 0.01302 0.05708 -0.00015 0.00012 5 2PZ 0.00008 0.00015 0.00032 0.02604 -0.02154 6 3S 0.23527 0.32554 0.29282 0.00000 0.00000 7 3PX -0.06218 -0.02242 0.06125 0.00024 -0.00018 8 3PY -0.00593 -0.06151 -0.42108 0.00048 -0.00036 9 3PZ -0.00021 -0.00041 -0.00224 -0.08513 0.06308 10 4S -1.09319 -1.26286 -2.30804 -0.00001 -0.00001 11 4PX -0.72153 -0.61493 -0.63193 0.00028 -0.00018 12 4PY 0.00183 -0.28840 -0.90277 0.00058 -0.00036 13 4PZ -0.00199 -0.00335 -0.00689 -0.10217 0.06306 14 5XX -0.60188 -0.52381 -0.00212 0.00002 0.00039 15 5YY 0.41793 0.19983 -0.28312 0.00285 -0.00233 16 5ZZ 0.24374 0.42136 0.22708 -0.00287 0.00194 17 5XY -0.15301 -0.12663 -0.07819 0.00084 -0.00021 18 5XZ -0.00359 -0.00376 -0.00117 -0.00462 -0.08024 19 5YZ 0.00073 -0.00181 -0.00357 -0.28801 0.23596 20 2 N 1S 0.03496 -0.00039 -0.10928 0.00000 0.00000 21 2S 0.04785 -0.00077 -1.56646 0.00000 0.00000 22 2PX -0.09831 0.08704 -0.14634 0.00037 0.00002 23 2PY 0.05493 0.15310 0.08208 0.00075 0.00005 24 2PZ 0.00003 0.00112 0.00006 -0.13070 -0.00849 25 3S -0.26559 0.00411 4.50028 0.00000 0.00000 26 3PX -0.00418 -0.14904 1.25450 -0.00082 -0.00005 27 3PY 0.00133 -0.26751 -0.70161 -0.00166 -0.00011 28 3PZ -0.00001 -0.00195 -0.00047 0.29001 0.01904 29 4XX 0.04479 -0.04176 -0.47597 -0.00411 -0.00269 30 4YY 0.09963 0.04016 -0.44029 0.00537 -0.00840 31 4ZZ -0.05503 0.00056 0.07914 -0.00126 0.01109 32 4XY 0.05053 -0.02949 0.03399 -0.00325 -0.00554 33 4XZ 0.00062 -0.00030 -0.00162 0.83829 0.54878 34 4YZ 0.00116 0.00018 -0.00333 -0.54343 0.84926 35 3 S 1S 0.00421 -0.00566 0.00521 0.00000 0.00000 36 2S 0.03808 -0.06045 0.04245 0.00000 0.00000 37 2PX 0.01056 -0.00346 -0.04921 -0.00007 -0.00007 38 2PY -0.02205 0.03034 -0.02895 -0.00013 -0.00014 39 2PZ -0.00010 0.00016 -0.00030 0.02311 0.02479 40 3S 0.22707 -0.32866 0.29230 0.00000 0.00000 41 3PX -0.02838 -0.03900 0.39095 0.00022 0.00021 42 3PY 0.05659 -0.05340 0.16889 0.00044 0.00042 43 3PZ 0.00025 -0.00042 0.00207 -0.07656 -0.07384 44 4S -1.06932 1.28057 -2.31242 -0.00001 0.00001 45 4PX -0.37858 0.08415 0.43762 0.00026 0.00022 46 4PY 0.59913 -0.68440 1.01277 0.00054 0.00043 47 4PZ 0.00239 -0.00370 0.00707 -0.09322 -0.07574 48 5XX 0.25454 -0.10361 -0.14484 -0.00103 -0.00134 49 5YY -0.43153 0.43074 -0.14018 -0.00145 -0.00074 50 5ZZ 0.23453 -0.42541 0.22719 0.00248 0.00208 51 5XY 0.45283 -0.32538 -0.17929 -0.00161 -0.00177 52 5XZ 0.00266 -0.00083 -0.00224 0.20986 0.27279 53 5YZ -0.00316 0.00477 -0.00296 0.14662 0.07469 54 4 P 1S 0.00314 -0.00009 -0.00382 0.00000 0.00000 55 2S -0.12825 0.00123 -0.04877 0.00000 0.00000 56 2PX 0.07757 0.03492 0.03197 0.00001 0.00000 57 2PY -0.04274 0.06459 -0.01793 0.00003 0.00000 58 2PZ -0.00003 0.00047 -0.00001 -0.00458 -0.00029 59 3S -0.25332 0.00064 -0.28805 -0.00003 0.00000 60 3PX -0.27465 -0.14132 -0.20157 -0.00004 0.00000 61 3PY 0.15120 -0.26101 0.11303 -0.00009 -0.00001 62 3PZ 0.00011 -0.00189 0.00009 0.01567 0.00101 63 4S 2.06232 -0.01761 2.00585 0.00003 0.00000 64 4PX -0.87113 -0.27074 -0.90268 -0.00012 -0.00001 65 4PY 0.47994 -0.50148 0.50441 -0.00020 -0.00002 66 4PZ 0.00034 -0.00363 0.00038 0.03715 0.00243 67 5XX 0.34935 0.61023 0.14607 0.00018 -0.00001 68 5YY 0.15498 -0.61457 0.02530 -0.00019 -0.00010 69 5ZZ -0.72803 0.00652 -0.12210 0.00003 0.00011 70 5XY -0.16837 0.43807 -0.11387 0.00015 -0.00004 71 5XZ 0.00248 0.00445 0.00020 -0.03606 0.00255 72 5YZ 0.00539 -0.00290 0.00066 0.01943 0.01000 66 67 68 69 70 V V V V V Eigenvalues -- 1.91549 2.21246 2.38583 3.36126 3.62247 1 1 S 1S 0.00030 -0.02104 0.02313 0.01828 0.03585 2 2S -0.00302 0.08515 -0.09988 -0.08890 -0.15825 3 2PX -0.03701 -0.01790 0.02444 -0.00962 0.00699 4 2PY -0.01205 0.12107 -0.10648 0.00183 0.00067 5 2PZ -0.00017 0.00064 -0.00054 -0.00002 0.00002 6 3S 0.00111 -0.47532 0.55313 0.64733 1.25977 7 3PX 0.11609 0.09787 -0.13497 -0.02198 0.00465 8 3PY 0.08179 -0.67674 0.53370 -0.02260 -0.14622 9 3PZ 0.00080 -0.00359 0.00266 -0.00019 -0.00082 10 4S 0.28050 -0.95894 0.61004 -0.06568 -1.02624 11 4PX 0.18761 -0.22009 -0.08412 -0.00274 -0.13908 12 4PY 0.07339 -0.36684 0.34656 -0.01873 -0.46898 13 4PZ 0.00094 -0.00270 0.00174 -0.00011 -0.00305 14 5XX -0.04090 0.24451 -0.33628 -0.24216 -0.53213 15 5YY 0.06969 -0.34592 0.30075 -0.32183 -0.51194 16 5ZZ -0.02583 0.33910 -0.35392 -0.31181 -0.49472 17 5XY 0.33626 0.06390 -0.15822 0.02285 -0.04948 18 5XZ 0.00187 0.00006 -0.00084 0.00035 -0.00040 19 5YZ 0.00158 -0.00433 0.00387 0.00000 -0.00025 20 2 N 1S 0.00556 -0.07956 -0.00035 -0.02210 -0.47313 21 2S 0.13694 -1.00357 -0.00299 0.03930 0.90330 22 2PX 0.12205 -0.09846 -0.05918 0.00604 -0.12149 23 2PY -0.06834 0.05593 -0.10574 -0.00328 0.06790 24 2PZ -0.00005 0.00004 -0.00077 0.00000 0.00004 25 3S -0.35315 2.76945 0.01008 0.15091 3.55343 26 3PX -0.34285 1.06426 0.61978 0.02001 0.62963 27 3PY 0.19222 -0.59869 1.09959 -0.01088 -0.35203 28 3PZ 0.00013 -0.00041 0.00803 0.00000 -0.00023 29 4XX -0.52221 0.33643 0.88118 -0.07164 -1.39482 30 4YY 0.38814 0.52518 -0.87864 -0.01909 -1.38538 31 4ZZ 0.15513 -1.09388 -0.00347 -0.07322 -1.61329 32 4XY 0.85514 0.17155 0.62518 0.04994 0.00833 33 4XZ 0.00267 0.00566 0.00646 0.00029 0.00076 34 4YZ 0.00396 0.01116 -0.00400 0.00050 0.00153 35 3 S 1S 0.00030 -0.02093 -0.02326 0.01838 0.03575 36 2S -0.00304 0.08449 0.10024 -0.08942 -0.15784 37 2PX -0.00917 -0.11201 -0.10431 -0.00671 0.00320 38 2PY 0.03794 -0.04796 -0.03524 0.00734 -0.00631 39 2PZ 0.00019 -0.00059 -0.00050 0.00002 -0.00003 40 3S 0.00115 -0.47301 -0.55632 0.65043 1.25564 41 3PX -0.00860 0.62572 0.53031 0.00810 0.12656 42 3PY -0.14215 0.27039 0.16640 0.03033 0.07261 43 3PZ -0.00084 0.00331 0.00245 0.00020 0.00077 44 4S 0.28105 -0.95681 -0.61613 -0.06591 -1.02789 45 4PX 0.03596 0.19523 0.34074 0.01469 0.32705 46 4PY -0.19862 0.37930 0.11199 0.01212 0.36477 47 4PZ -0.00104 0.00273 0.00160 0.00011 0.00302 48 5XX -0.22096 -0.23223 -0.25039 -0.31931 -0.47698 49 5YY 0.24968 0.13029 0.28449 -0.24729 -0.56333 50 5ZZ -0.02596 0.33706 0.35556 -0.31339 -0.49301 51 5XY 0.20924 -0.27362 -0.25859 -0.03124 -0.01158 52 5XZ 0.00056 -0.00342 -0.00346 -0.00020 -0.00001 53 5YZ 0.00242 -0.00214 -0.00120 0.00035 -0.00050 54 4 P 1S -0.00806 -0.00184 -0.00003 0.16892 -0.01539 55 2S 0.03820 -0.00012 0.00011 -0.67079 0.05016 56 2PX -0.02109 0.00101 0.00241 -0.00121 0.00750 57 2PY 0.01175 -0.00057 0.00438 0.00070 -0.00423 58 2PZ 0.00001 0.00000 0.00003 0.00000 0.00000 59 3S -0.24124 -0.06520 -0.00081 7.03848 -0.68251 60 3PX 0.10273 -0.05376 0.00314 0.01901 -0.05464 61 3PY -0.05738 0.03000 0.00570 -0.01073 0.03073 62 3PZ -0.00004 0.00002 0.00004 -0.00001 0.00003 63 4S -0.31427 0.60985 0.00167 -0.45996 0.62211 64 4PX 0.11475 -0.25828 -0.02692 -0.05092 -0.27372 65 4PY -0.06416 0.14442 -0.04642 0.02836 0.15276 66 4PZ -0.00005 0.00011 -0.00034 0.00002 0.00011 67 5XX 0.03407 0.01026 0.02885 -2.92087 0.27813 68 5YY 0.09569 0.01253 -0.02845 -2.92494 0.27531 69 5ZZ 0.13934 0.02511 0.00044 -2.93709 0.25205 70 5XY 0.05768 0.00205 0.02035 -0.00361 -0.00290 71 5XZ 0.00000 -0.00004 0.00021 0.00003 0.00006 72 5YZ -0.00013 -0.00007 -0.00014 0.00007 0.00015 71 72 V V Eigenvalues -- 3.86225 3.94716 1 1 S 1S -0.11764 0.11120 2 2S 0.55043 -0.51634 3 2PX 0.00478 0.00016 4 2PY -0.02081 0.02714 5 2PZ -0.00011 0.00016 6 3S -4.44158 4.25802 7 3PX -0.01637 -0.00083 8 3PY 0.11533 -0.09081 9 3PZ 0.00061 -0.00052 10 4S 0.12452 0.14401 11 4PX -0.10472 0.09241 12 4PY -0.02279 0.14832 13 4PZ -0.00042 0.00110 14 5XX 1.88454 -1.80572 15 5YY 2.00117 -1.93132 16 5ZZ 1.91099 -1.81310 17 5XY -0.05773 0.00633 18 5XZ -0.00041 0.00006 19 5YZ 0.00043 -0.00076 20 2 N 1S -0.00025 0.12424 21 2S 0.00031 -0.46476 22 2PX 0.00904 0.05201 23 2PY 0.01589 -0.02882 24 2PZ 0.00012 -0.00002 25 3S 0.00208 -0.86237 26 3PX 0.10379 -0.03945 27 3PY 0.18453 0.02224 28 3PZ 0.00135 0.00002 29 4XX 0.21671 0.54851 30 4YY -0.21769 0.58147 31 4ZZ -0.00080 0.33845 32 4XY 0.15414 0.03141 33 4XZ 0.00159 0.00087 34 4YZ -0.00099 0.00169 35 3 S 1S 0.11764 0.11120 36 2S -0.55045 -0.51637 37 2PX -0.02028 -0.02309 38 2PY -0.00687 -0.01440 39 2PZ -0.00010 -0.00015 40 3S 4.44164 4.25873 41 3PX 0.10733 0.07730 42 3PY 0.04667 0.04845 43 3PZ 0.00057 0.00050 44 4S -0.12550 0.14431 45 4PX 0.03591 -0.07793 46 4PY -0.10078 -0.15650 47 4PZ -0.00048 -0.00112 48 5XX -2.01408 -1.90242 49 5YY -1.87213 -1.83567 50 5ZZ -1.91096 -1.81327 51 5XY -0.03416 -0.06189 52 5XZ -0.00053 -0.00065 53 5YZ 0.00016 -0.00032 54 4 P 1S -0.00008 -0.02176 55 2S 0.00028 0.09494 56 2PX -0.00196 0.00630 57 2PY -0.00366 -0.00357 58 2PZ -0.00003 0.00000 59 3S -0.00392 -0.94244 60 3PX -0.01573 0.03266 61 3PY -0.02791 -0.01818 62 3PZ -0.00020 -0.00001 63 4S 0.00047 -0.24189 64 4PX -0.03501 0.15623 65 4PY -0.06253 -0.08723 66 4PZ -0.00046 -0.00006 67 5XX -0.00520 0.40405 68 5YY 0.00856 0.39896 69 5ZZ 0.00145 0.39213 70 5XY -0.00497 -0.00522 71 5XZ -0.00005 0.00001 72 5YZ 0.00003 0.00003 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15401 2 2S -0.60146 2.35880 3 2PX 0.00318 -0.01373 2.06589 4 2PY 0.00569 -0.02690 0.01460 2.05714 5 2PZ 0.00004 -0.00019 0.00003 -0.00012 2.08613 6 3S 0.03363 -0.41172 0.04024 0.05822 0.00044 7 3PX -0.00867 0.03803 -0.20920 -0.04062 -0.00008 8 3PY -0.01542 0.07185 -0.03934 -0.17823 0.00037 9 3PZ -0.00011 0.00051 -0.00008 0.00037 -0.26294 10 4S 0.06929 -0.27485 0.01626 0.10137 0.00062 11 4PX 0.00000 0.00545 -0.11407 -0.02835 0.00002 12 4PY -0.00784 0.03875 -0.04216 -0.07459 0.00049 13 4PZ -0.00004 0.00024 -0.00006 0.00053 -0.18090 14 5XX 0.02626 -0.03379 -0.02608 0.00761 0.00002 15 5YY 0.02569 -0.03097 0.01042 -0.02333 0.00000 16 5ZZ 0.02468 -0.02651 0.00590 0.00998 -0.00008 17 5XY -0.00004 0.00015 -0.00561 0.00162 0.00008 18 5XZ 0.00000 -0.00002 -0.00011 0.00006 -0.00968 19 5YZ 0.00001 -0.00003 0.00004 -0.00015 -0.01072 20 2 N 1S 0.00087 -0.00346 -0.00394 0.02081 0.00011 21 2S -0.00283 0.01269 0.01104 -0.03998 -0.00020 22 2PX 0.00362 -0.01643 0.01302 -0.02941 0.00007 23 2PY -0.01497 0.06433 -0.03096 0.17413 0.00132 24 2PZ -0.00008 0.00032 0.00006 0.00133 -0.07283 25 3S -0.01331 0.05973 0.00317 -0.04929 -0.00027 26 3PX 0.00405 -0.01588 0.01610 -0.03718 -0.00004 27 3PY -0.00500 0.01990 -0.01975 0.10938 0.00082 28 3PZ -0.00002 0.00007 0.00006 0.00077 -0.04390 29 4XX -0.00005 0.00073 -0.00081 0.00175 0.00002 30 4YY 0.00218 -0.01053 0.00485 -0.01001 -0.00016 31 4ZZ -0.00056 0.00238 0.00039 0.00682 0.00014 32 4XY -0.00086 0.00402 0.00489 0.01318 0.00007 33 4XZ 0.00000 0.00002 0.00003 0.00008 -0.00330 34 4YZ 0.00002 -0.00007 0.00001 -0.00014 0.01173 35 3 S 1S 0.00007 -0.00020 0.00113 0.00112 0.00001 36 2S -0.00020 0.00050 -0.00516 -0.00426 -0.00004 37 2PX -0.00036 0.00094 -0.00280 0.01347 0.00018 38 2PY -0.00156 0.00667 0.00807 0.01046 0.00030 39 2PZ -0.00001 0.00004 0.00014 0.00031 -0.03783 40 3S 0.00146 -0.00559 0.01337 0.01339 0.00012 41 3PX 0.00086 -0.00173 0.00465 -0.03794 -0.00050 42 3PY 0.00463 -0.01969 -0.02445 -0.03363 -0.00086 43 3PZ 0.00003 -0.00012 -0.00042 -0.00090 0.10494 44 4S 0.00072 -0.00588 0.01898 0.00779 0.00010 45 4PX -0.00018 0.00225 0.00028 -0.01666 -0.00030 46 4PY 0.00190 -0.00624 -0.03005 -0.03375 -0.00071 47 4PZ 0.00001 -0.00003 -0.00038 -0.00066 0.07452 48 5XX -0.00122 0.00486 0.00732 0.01338 0.00007 49 5YY 0.00028 -0.00095 -0.00783 -0.01021 -0.00015 50 5ZZ 0.00058 -0.00261 0.00056 -0.00116 0.00008 51 5XY 0.00048 -0.00238 -0.00572 -0.01236 -0.00013 52 5XZ 0.00000 0.00001 -0.00002 -0.00005 0.00470 53 5YZ 0.00000 0.00000 -0.00009 -0.00013 0.00658 54 4 P 1S -0.00042 0.00210 -0.00411 -0.00046 -0.00001 55 2S 0.00209 -0.00984 0.01695 0.00215 0.00006 56 2PX 0.00426 -0.01952 -0.07270 -0.00360 -0.00030 57 2PY 0.00171 -0.00770 -0.01948 -0.00826 -0.00027 58 2PZ 0.00002 -0.00010 -0.00039 -0.00022 0.02919 59 3S -0.00668 0.03168 -0.03112 -0.00523 -0.00012 60 3PX -0.00916 0.03968 0.19129 0.00986 0.00080 61 3PY -0.00409 0.01788 0.05053 0.02526 0.00072 62 3PZ -0.00005 0.00021 0.00103 0.00060 -0.07529 63 4S -0.01333 0.05309 0.03689 -0.01004 0.00005 64 4PX 0.00537 -0.01964 0.04936 0.00256 0.00025 65 4PY 0.00165 -0.00635 0.00503 0.01394 0.00029 66 4PZ 0.00002 -0.00009 0.00026 0.00029 -0.03453 67 5XX 0.00437 -0.01829 -0.03649 -0.00656 -0.00023 68 5YY -0.00125 0.00566 0.01273 0.00743 0.00000 69 5ZZ -0.00095 0.00420 0.00877 0.00033 0.00020 70 5XY 0.00170 -0.00759 -0.00682 0.00601 -0.00011 71 5XZ 0.00003 -0.00012 -0.00024 -0.00009 0.01843 72 5YZ 0.00000 -0.00001 -0.00002 0.00002 0.00814 6 7 8 9 10 6 3S 1.23826 7 3PX -0.09941 0.71621 8 3PY -0.15395 0.10587 0.62719 9 3PZ -0.00115 0.00023 -0.00098 0.85278 10 4S 0.50212 -0.06759 -0.22425 -0.00146 0.26352 11 4PX -0.03471 0.24805 0.08637 -0.00002 -0.02936 12 4PY -0.09175 0.10756 0.16196 -0.00125 -0.07116 13 4PZ -0.00062 0.00010 -0.00131 0.43480 -0.00048 14 5XX -0.00916 0.07259 -0.02126 -0.00005 0.00212 15 5YY -0.01007 -0.03141 0.07235 0.00003 -0.02288 16 5ZZ -0.02109 -0.01708 -0.02967 0.00021 0.00366 17 5XY -0.00110 0.01793 -0.00334 -0.00021 0.00199 18 5XZ 0.00003 0.00032 -0.00015 0.02721 0.00001 19 5YZ 0.00007 -0.00013 0.00049 0.03035 -0.00017 20 2 N 1S 0.02172 0.00665 -0.03989 -0.00021 0.04262 21 2S -0.05703 -0.02091 0.08575 0.00043 -0.09453 22 2PX 0.04082 -0.04659 0.07836 -0.00020 0.01353 23 2PY -0.14218 0.07934 -0.44913 -0.00339 0.05384 24 2PZ -0.00070 -0.00019 -0.00339 0.18388 0.00035 25 3S -0.16843 0.00565 0.05186 0.00031 -0.14678 26 3PX 0.03394 -0.04965 0.07901 0.00000 0.00599 27 3PY -0.04285 0.04347 -0.25825 -0.00199 0.04308 28 3PZ -0.00015 -0.00020 -0.00189 0.11138 0.00027 29 4XX -0.00182 -0.00047 -0.00188 -0.00005 0.00128 30 4YY 0.01975 -0.00825 0.02038 0.00037 0.00263 31 4ZZ -0.00289 -0.00056 -0.01006 -0.00030 0.00277 32 4XY -0.00840 -0.01018 -0.03172 -0.00017 0.00398 33 4XZ -0.00004 -0.00008 -0.00020 0.00714 0.00002 34 4YZ 0.00013 0.00000 0.00027 -0.02768 0.00001 35 3 S 1S 0.00146 -0.00348 -0.00314 -0.00003 0.00072 36 2S -0.00559 0.01579 0.01171 0.00011 -0.00588 37 2PX -0.00441 0.00474 -0.03789 -0.00050 0.00324 38 2PY -0.01845 -0.02439 -0.03371 -0.00086 -0.02037 39 2PZ -0.00012 -0.00042 -0.00090 0.10493 -0.00011 40 3S 0.01899 -0.04135 -0.03474 -0.00032 0.03323 41 3PX 0.00793 -0.00544 0.09717 0.00136 -0.02855 42 3PY 0.05356 0.07058 0.09781 0.00243 0.03253 43 3PZ 0.00032 0.00120 0.00249 -0.29083 0.00010 44 4S 0.03325 -0.04248 0.00763 -0.00008 0.03008 45 4PX -0.00775 -0.00069 0.04066 0.00080 -0.01549 46 4PY 0.00806 0.08071 0.07981 0.00184 -0.00902 47 4PZ 0.00002 0.00102 0.00172 -0.20128 -0.00010 48 5XX -0.01187 -0.01892 -0.03450 -0.00019 0.00060 49 5YY 0.00211 0.02105 0.02895 0.00040 -0.00909 50 5ZZ 0.00718 0.00001 0.00547 -0.00020 0.00385 51 5XY 0.00590 0.01476 0.03401 0.00035 -0.00374 52 5XZ -0.00003 0.00006 0.00013 -0.01200 -0.00003 53 5YZ -0.00002 0.00023 0.00035 -0.01746 -0.00010 54 4 P 1S -0.00646 0.00943 0.00127 0.00003 -0.01409 55 2S 0.03124 -0.03558 -0.00489 -0.00013 0.05348 56 2PX 0.03147 0.19416 0.00860 0.00080 0.01281 57 2PY 0.01578 0.05122 0.02474 0.00073 0.00709 58 2PZ 0.00018 0.00105 0.00061 -0.07754 0.00008 59 3S -0.09356 0.07010 0.02030 0.00031 -0.10291 60 3PX -0.06509 -0.50282 -0.02092 -0.00207 -0.01549 61 3PY -0.03830 -0.13115 -0.07598 -0.00194 -0.01358 62 3PZ -0.00040 -0.00270 -0.00163 0.19872 -0.00012 63 4S -0.10015 -0.09159 -0.00105 -0.00027 -0.07152 64 4PX 0.03309 -0.14196 0.00760 -0.00062 0.01451 65 4PY 0.00853 -0.01665 -0.03943 -0.00084 0.00716 66 4PZ 0.00014 -0.00077 -0.00078 0.09932 0.00008 67 5XX 0.03257 0.08354 0.01427 0.00054 0.00948 68 5YY -0.01258 -0.03472 -0.02041 0.00001 -0.00257 69 5ZZ -0.00818 -0.02276 0.00033 -0.00051 -0.00127 70 5XY 0.01550 0.01675 -0.01352 0.00031 0.01058 71 5XZ 0.00022 0.00057 0.00024 -0.04793 0.00009 72 5YZ 0.00001 0.00003 -0.00005 -0.02233 0.00002 11 12 13 14 15 11 4PX 0.09766 12 4PY 0.05305 0.06009 13 4PZ -0.00005 -0.00080 0.22667 14 5XX 0.02156 0.00407 0.00002 0.01131 15 5YY -0.00523 0.01050 -0.00008 -0.00744 0.01354 16 5ZZ -0.00731 -0.00687 0.00013 0.00022 -0.00243 17 5XY 0.00328 -0.00039 -0.00011 0.00030 -0.00046 18 5XZ 0.00007 -0.00004 0.01348 0.00001 0.00000 19 5YZ -0.00001 0.00004 0.01251 -0.00004 0.00004 20 2 N 1S 0.00448 0.01043 0.00007 0.00281 -0.01448 21 2S -0.01021 -0.02299 -0.00016 -0.00651 0.03184 22 2PX -0.01542 0.00015 -0.00023 -0.02765 0.02554 23 2PY -0.01462 -0.10212 -0.00101 0.03121 -0.05647 24 2PZ -0.00032 -0.00097 0.06816 0.00023 -0.00082 25 3S -0.00756 -0.03399 -0.00022 0.00234 0.02837 26 3PX -0.01337 0.00631 -0.00011 -0.02115 0.02031 27 3PY -0.00920 -0.06089 -0.00060 0.01901 -0.03275 28 3PZ -0.00020 -0.00055 0.03925 0.00017 -0.00057 29 4XX -0.00143 -0.00157 -0.00002 -0.00153 0.00085 30 4YY -0.00005 0.00440 0.00016 -0.00149 0.00256 31 4ZZ -0.00044 -0.00073 -0.00014 0.00087 -0.00214 32 4XY -0.00568 -0.00849 -0.00003 0.00105 -0.00334 33 4XZ -0.00004 -0.00006 0.00111 0.00000 -0.00005 34 4YZ 0.00003 0.00009 -0.01386 -0.00001 0.00004 35 3 S 1S -0.00171 -0.00083 -0.00001 -0.00050 -0.00043 36 2S 0.00646 0.00130 0.00003 0.00248 0.00142 37 2PX -0.00359 -0.01901 -0.00033 -0.00452 0.00157 38 2PY -0.03241 -0.02994 -0.00069 -0.00367 0.00247 39 2PZ -0.00040 -0.00065 0.07450 -0.00002 0.00009 40 3S -0.01090 0.00244 -0.00002 -0.00628 -0.00349 41 3PX 0.00363 0.04323 0.00082 0.01176 -0.00594 42 3PY 0.08330 0.07567 0.00182 0.00884 -0.00781 43 3PZ 0.00105 0.00170 -0.20124 0.00004 -0.00025 44 4S -0.00031 0.01808 0.00010 -0.00357 -0.00491 45 4PX 0.00401 0.01202 0.00044 0.00021 0.00317 46 4PY 0.05008 0.04222 0.00112 0.00814 0.00009 47 4PZ 0.00065 0.00101 -0.12837 0.00003 -0.00005 48 5XX -0.01040 -0.01477 -0.00009 -0.00128 -0.00042 49 5YY 0.00515 0.00756 0.00012 0.00125 0.00209 50 5ZZ 0.00313 0.00420 -0.00005 0.00031 -0.00080 51 5XY 0.00994 0.00764 0.00011 -0.00315 0.00572 52 5XZ 0.00002 0.00000 -0.00382 -0.00005 0.00010 53 5YZ 0.00006 0.00008 -0.00600 0.00001 0.00005 54 4 P 1S -0.00539 0.00004 -0.00001 0.00467 -0.00131 55 2S 0.02197 -0.00007 0.00006 -0.01934 0.00589 56 2PX 0.06759 0.02259 0.00041 0.02295 -0.00922 57 2PY 0.02826 0.02140 0.00039 0.00497 -0.00149 58 2PZ 0.00044 0.00038 -0.03371 0.00019 -0.00013 59 3S -0.03701 0.00403 -0.00008 0.03581 -0.01153 60 3PX -0.17144 -0.05192 -0.00103 -0.05100 0.02570 61 3PY -0.07526 -0.04955 -0.00102 -0.01054 0.00236 62 3PZ -0.00116 -0.00096 0.09235 -0.00046 0.00035 63 4S -0.05831 -0.01061 -0.00023 0.00676 -0.00020 64 4PX -0.04817 -0.01201 -0.00033 -0.01561 0.00882 65 4PY -0.01391 -0.01777 -0.00041 0.00020 -0.00219 66 4PZ -0.00035 -0.00041 0.04781 -0.00021 0.00023 67 5XX 0.03071 0.01147 0.00026 0.00770 -0.00286 68 5YY -0.01687 -0.00982 0.00004 -0.00193 -0.00052 69 5ZZ -0.00540 -0.00119 -0.00028 -0.00301 0.00147 70 5XY 0.00798 0.00065 0.00020 0.00341 -0.00361 71 5XZ 0.00023 0.00018 -0.02333 0.00007 -0.00003 72 5YZ -0.00001 0.00003 -0.01435 0.00001 -0.00002 16 17 18 19 20 16 5ZZ 0.00328 17 5XY 0.00028 0.00740 18 5XZ -0.00001 0.00002 0.00488 19 5YZ 0.00002 0.00001 -0.00230 0.00667 20 2 N 1S 0.00585 0.01042 0.00005 -0.00010 2.07208 21 2S -0.01209 -0.02298 -0.00011 0.00022 -0.14616 22 2PX -0.00032 0.04595 0.00025 0.00014 0.04391 23 2PY 0.02170 0.00451 0.00020 -0.00083 -0.02454 24 2PZ 0.00057 0.00014 -0.02567 0.05784 -0.00002 25 3S -0.01204 -0.03729 -0.00017 0.00016 -0.27304 26 3PX -0.00110 0.02866 0.00017 0.00009 0.03144 27 3PY 0.01114 -0.00069 0.00016 -0.00055 -0.01756 28 3PZ 0.00039 0.00009 -0.02437 0.04480 -0.00001 29 4XX 0.00048 0.00473 0.00003 0.00000 -0.01087 30 4YY -0.00122 -0.00196 -0.00001 0.00004 -0.01606 31 4ZZ 0.00077 -0.00051 -0.00001 -0.00003 -0.01031 32 4XY 0.00168 -0.00214 -0.00001 -0.00005 -0.00486 33 4XZ 0.00004 0.00000 -0.00108 0.00367 -0.00003 34 4YZ -0.00003 -0.00001 0.00021 -0.00227 -0.00005 35 3 S 1S 0.00058 0.00099 0.00000 0.00000 0.00087 36 2S -0.00261 -0.00406 -0.00001 0.00002 -0.00344 37 2PX 0.00128 0.00966 0.00004 0.00005 -0.01982 38 2PY 0.00012 0.01809 0.00011 0.00011 -0.00757 39 2PZ -0.00008 0.00017 -0.00314 -0.00745 -0.00010 40 3S 0.00718 0.00987 0.00001 -0.00004 0.02169 41 3PX -0.00465 -0.02662 -0.00012 -0.00014 0.03751 42 3PY -0.00285 -0.04825 -0.00029 -0.00028 0.01529 43 3PZ 0.00020 -0.00045 0.00857 0.01936 0.00019 44 4S 0.00384 -0.00667 -0.00006 -0.00008 0.04272 45 4PX -0.00193 -0.00618 -0.00004 0.00000 -0.00653 46 4PY -0.00485 -0.01842 -0.00008 -0.00006 -0.00929 47 4PZ 0.00005 -0.00016 0.00309 0.00639 -0.00007 48 5XX 0.00151 -0.00004 -0.00003 0.00002 -0.01782 49 5YY -0.00200 0.00378 0.00006 0.00005 0.00612 50 5ZZ -0.00007 -0.00259 -0.00002 -0.00006 0.00586 51 5XY -0.00174 0.00370 0.00000 0.00010 -0.00420 52 5XZ -0.00005 0.00002 0.00453 -0.00691 -0.00010 53 5YZ -0.00004 0.00007 -0.00261 -0.00132 -0.00001 54 4 P 1S -0.00106 -0.00013 0.00002 0.00000 -0.00053 55 2S 0.00467 0.00136 -0.00007 0.00001 0.00257 56 2PX -0.00553 0.00737 0.00019 -0.00003 -0.00081 57 2PY -0.00226 -0.00682 0.00010 -0.00007 0.00046 58 2PZ -0.00003 0.00007 -0.02055 0.00981 0.00000 59 3S -0.00993 -0.00332 0.00013 -0.00002 -0.00481 60 3PX 0.01228 -0.01579 -0.00044 0.00012 0.00417 61 3PY 0.00557 0.01638 -0.00026 0.00018 -0.00236 62 3PZ 0.00005 -0.00018 0.05305 -0.02713 0.00000 63 4S -0.00182 -0.01534 -0.00006 -0.00003 -0.02500 64 4PX 0.00228 -0.00028 -0.00015 0.00010 0.01600 65 4PY 0.00125 0.00223 -0.00019 0.00011 -0.00895 66 4PZ -0.00004 -0.00012 0.03407 -0.02196 -0.00001 67 5XX -0.00289 0.00251 0.00007 0.00001 0.00149 68 5YY 0.00171 0.00046 -0.00002 -0.00001 -0.00071 69 5ZZ 0.00085 -0.00154 -0.00003 0.00000 -0.00091 70 5XY -0.00004 -0.00426 0.00000 -0.00003 -0.00205 71 5XZ -0.00004 0.00001 -0.00375 -0.00073 0.00000 72 5YZ 0.00001 -0.00001 0.00130 -0.00007 0.00000 21 22 23 24 25 21 2S 0.45999 22 2PX -0.08957 0.51497 23 2PY 0.05010 -0.06262 0.43783 24 2PZ 0.00003 -0.00036 -0.00059 0.51161 25 3S 0.59665 -0.23224 0.12959 0.00007 0.81950 26 3PX -0.07117 0.33478 -0.07495 -0.00063 -0.16883 27 3PY 0.03978 -0.07494 0.24284 -0.00112 0.09427 28 3PZ 0.00002 -0.00063 -0.00112 0.40183 0.00005 29 4XX -0.01167 0.04301 0.00285 -0.00002 -0.02314 30 4YY -0.00021 -0.00603 -0.02352 0.00003 -0.00218 31 4ZZ -0.01212 -0.00916 0.00512 -0.00002 -0.01171 32 4XY 0.01076 -0.01637 0.02826 -0.00002 0.01964 33 4XZ 0.00006 -0.00002 -0.00003 0.03237 0.00007 34 4YZ 0.00011 0.00003 -0.00001 -0.01805 0.00012 35 3 S 1S -0.00282 0.01469 0.00476 0.00007 -0.01332 36 2S 0.01264 -0.06357 -0.01971 -0.00029 0.05977 37 2PX 0.03993 0.15692 0.05903 0.00099 0.04360 38 2PY 0.01160 0.05756 0.03015 0.00075 0.02323 39 2PZ 0.00018 0.00098 0.00076 -0.07299 0.00026 40 3S -0.05697 0.14285 0.03980 0.00063 -0.16858 41 3PX -0.08415 -0.40920 -0.14447 -0.00250 -0.04099 42 3PY -0.02725 -0.14371 -0.08632 -0.00196 -0.03223 43 3PZ -0.00039 -0.00250 -0.00196 0.18431 -0.00030 44 4S -0.09475 -0.03850 -0.03989 -0.00033 -0.14711 45 4PX 0.01421 -0.07169 -0.03460 -0.00060 0.02498 46 4PY 0.02074 -0.04957 -0.04548 -0.00079 0.02425 47 4PZ 0.00016 -0.00068 -0.00075 0.06832 0.00021 48 5XX 0.03914 0.01771 0.03976 0.00058 0.05009 49 5YY -0.01377 0.00265 -0.02473 -0.00005 -0.01932 50 5ZZ -0.01213 -0.01869 -0.01109 -0.00051 -0.01207 51 5XY 0.00937 0.06203 -0.01853 0.00045 -0.00349 52 5XZ 0.00022 0.00065 0.00042 -0.06287 0.00018 53 5YZ 0.00002 0.00034 -0.00009 -0.00841 -0.00006 54 4 P 1S 0.00095 -0.00332 0.00186 0.00000 0.00507 55 2S -0.00582 0.01503 -0.00843 -0.00001 -0.02098 56 2PX -0.00106 -0.04097 0.02502 -0.00027 0.00408 57 2PY 0.00057 0.02505 -0.01015 -0.00060 -0.00235 58 2PZ 0.00000 -0.00027 -0.00060 0.10714 -0.00001 59 3S 0.01343 -0.02548 0.01432 0.00002 0.04071 60 3PX 0.00008 0.11951 -0.07038 0.00074 -0.03192 61 3PY 0.00003 -0.07046 0.03289 0.00166 0.01807 62 3PZ 0.00001 0.00075 0.00165 -0.29039 0.00003 63 4S 0.05749 -0.02143 0.01207 0.00000 0.09063 64 4PX -0.03173 0.08323 -0.04559 0.00060 -0.06464 65 4PY 0.01776 -0.04553 0.02710 0.00131 0.03618 66 4PZ 0.00002 0.00060 0.00131 -0.22417 0.00004 67 5XX -0.00448 0.00296 -0.00093 0.00000 -0.00690 68 5YY 0.00083 -0.02017 0.01056 0.00000 0.00535 69 5ZZ 0.00250 0.00464 -0.00258 0.00000 0.00244 70 5XY 0.00495 -0.02081 0.01213 0.00001 0.01139 71 5XZ 0.00001 -0.00012 0.00008 -0.00022 0.00003 72 5YZ 0.00000 -0.00022 0.00012 0.00010 0.00005 26 27 28 29 30 26 3PX 0.22222 27 3PY -0.06729 0.13977 28 3PZ -0.00067 -0.00122 0.32076 29 4XX 0.02708 -0.00194 -0.00005 0.00412 30 4YY -0.00185 -0.01218 0.00006 -0.00105 0.00196 31 4ZZ -0.00577 0.00323 -0.00001 -0.00050 0.00002 32 4XY -0.01260 0.01643 -0.00004 -0.00109 -0.00094 33 4XZ -0.00003 -0.00006 0.02455 0.00000 0.00000 34 4YZ 0.00003 0.00002 -0.01369 0.00000 0.00000 35 3 S 1S 0.00639 -0.00083 0.00001 0.00223 -0.00010 36 2S -0.02533 0.00310 -0.00005 -0.01056 0.00075 37 2PX 0.10913 0.02004 0.00055 0.01420 -0.00505 38 2PY 0.03752 0.01622 0.00045 0.00930 -0.00841 39 2PZ 0.00065 0.00040 -0.04396 0.00015 -0.00003 40 3S 0.05440 -0.00643 0.00012 0.02036 -0.00240 41 3PX -0.25549 -0.04760 -0.00131 -0.03213 0.01180 42 3PY -0.08327 -0.05207 -0.00117 -0.02182 0.01954 43 3PZ -0.00151 -0.00107 0.11155 -0.00035 0.00006 44 4S -0.03334 -0.02779 -0.00025 -0.00080 0.00474 45 4PX -0.04639 -0.01414 -0.00033 -0.00585 0.00269 46 4PY -0.02975 -0.02760 -0.00047 -0.00827 0.00803 47 4PZ -0.00041 -0.00042 0.03930 -0.00012 -0.00001 48 5XX 0.00839 0.02072 0.00039 0.00157 -0.00207 49 5YY 0.00283 -0.01280 -0.00004 0.00078 0.00011 50 5ZZ -0.01007 -0.00490 -0.00033 -0.00206 0.00132 51 5XY 0.04097 -0.01517 0.00033 0.00429 0.00028 52 5XZ 0.00044 0.00029 -0.05106 0.00005 -0.00003 53 5YZ 0.00021 -0.00008 -0.00268 0.00004 -0.00001 54 4 P 1S -0.00148 0.00084 0.00000 -0.00027 0.00000 55 2S 0.00804 -0.00455 -0.00001 0.00128 -0.00032 56 2PX -0.03460 0.02101 -0.00026 -0.00135 -0.00254 57 2PY 0.02100 -0.00878 -0.00058 -0.00087 0.00304 58 2PZ -0.00026 -0.00057 0.10179 -0.00003 0.00003 59 3S -0.01415 0.00802 0.00001 -0.00197 0.00068 60 3PX 0.09683 -0.05346 0.00073 0.00462 0.00748 61 3PY -0.05345 0.03113 0.00161 0.00193 -0.00869 62 3PZ 0.00074 0.00160 -0.27517 0.00007 -0.00009 63 4S -0.00727 0.00415 0.00000 -0.00477 0.00325 64 4PX 0.06150 -0.03217 0.00056 0.00504 0.00322 65 4PY -0.03210 0.02193 0.00121 -0.00196 -0.00265 66 4PZ 0.00056 0.00120 -0.20397 0.00005 -0.00006 67 5XX 0.00046 0.00023 -0.00002 0.00026 -0.00012 68 5YY -0.01464 0.00771 0.00003 -0.00050 -0.00109 69 5ZZ 0.00422 -0.00236 0.00000 -0.00013 0.00047 70 5XY -0.01357 0.00793 -0.00001 -0.00247 0.00084 71 5XZ -0.00010 0.00003 0.00402 -0.00001 -0.00001 72 5YZ -0.00016 0.00010 -0.00228 -0.00001 -0.00002 31 32 33 34 35 31 4ZZ 0.00080 32 4XY 0.00049 0.00281 33 4XZ 0.00000 0.00000 0.00238 34 4YZ 0.00000 0.00000 -0.00090 0.00126 35 3 S 1S -0.00056 0.00076 0.00001 0.00001 2.15401 36 2S 0.00238 -0.00399 -0.00007 -0.00002 -0.60145 37 2PX -0.00561 0.00278 0.00011 0.00002 -0.00318 38 2PY -0.00391 -0.00432 0.00009 -0.00002 -0.00570 39 2PZ -0.00013 0.00006 -0.01173 -0.00333 -0.00004 40 3S -0.00290 0.00733 0.00012 0.00002 0.03361 41 3PX 0.00827 -0.00209 -0.00022 -0.00001 0.00859 42 3PY 0.00575 0.00885 -0.00020 0.00007 0.01547 43 3PZ 0.00027 -0.00014 0.02734 0.00841 0.00011 44 4S 0.00277 0.00248 0.00000 0.00002 0.06929 45 4PX 0.00038 -0.00033 -0.00006 0.00000 0.00669 46 4PY 0.00076 0.00199 -0.00009 0.00002 0.00411 47 4PZ 0.00013 -0.00008 0.01239 0.00630 0.00004 48 5XX -0.00092 0.00309 0.00004 -0.00001 0.02588 49 5YY -0.00035 -0.00323 0.00000 -0.00001 0.02607 50 5ZZ 0.00077 -0.00011 -0.00004 0.00002 0.02468 51 5XY -0.00178 -0.00258 0.00003 -0.00001 -0.00031 52 5XZ -0.00001 0.00001 -0.00369 0.00207 0.00000 53 5YZ -0.00002 -0.00002 -0.00139 0.00033 0.00001 54 4 P 1S -0.00017 0.00026 0.00000 0.00000 -0.00042 55 2S 0.00002 -0.00151 0.00000 -0.00001 0.00208 56 2PX -0.00029 -0.00291 -0.00003 -0.00002 0.00079 57 2PY 0.00016 0.00047 -0.00002 0.00003 -0.00455 58 2PZ 0.00000 -0.00002 0.00383 -0.00214 -0.00002 59 3S 0.00080 0.00250 0.00001 0.00001 -0.00667 60 3PX 0.00036 0.00766 0.00009 0.00005 -0.00135 61 3PY -0.00020 -0.00106 0.00006 -0.00009 0.00998 62 3PZ 0.00001 0.00006 -0.01038 0.00578 0.00005 63 4S 0.00069 0.00753 0.00002 0.00004 -0.01338 64 4PX -0.00033 -0.00076 0.00004 0.00001 0.00142 65 4PY 0.00018 0.00103 0.00005 -0.00005 -0.00545 66 4PZ 0.00001 0.00004 -0.00946 0.00526 -0.00003 67 5XX -0.00038 -0.00211 -0.00001 -0.00001 -0.00102 68 5YY 0.00034 0.00120 -0.00001 -0.00002 0.00415 69 5ZZ 0.00005 0.00056 0.00001 0.00002 -0.00096 70 5XY 0.00068 0.00185 0.00000 0.00000 -0.00214 71 5XZ 0.00001 0.00000 -0.00035 0.00107 -0.00001 72 5YZ 0.00002 0.00000 0.00107 0.00096 0.00003 36 37 38 39 40 36 2S 2.35876 37 2PX 0.01572 2.04656 38 2PY 0.02580 0.00269 2.07660 39 2PZ 0.00019 -0.00010 -0.00005 2.08606 40 3S -0.41161 -0.02851 -0.06475 -0.00045 1.23805 41 3PX -0.04127 -0.15117 -0.00360 0.00029 0.07907 42 3PY -0.07010 -0.00489 -0.23658 0.00014 0.16531 43 3PZ -0.00052 0.00029 0.00014 -0.26276 0.00117 44 4S -0.27482 -0.07786 -0.06718 -0.00061 0.50204 45 4PX -0.03021 -0.05390 -0.00524 0.00033 0.06007 46 4PY -0.02498 0.00855 -0.13465 0.00029 0.07764 47 4PZ -0.00023 0.00041 0.00025 -0.18070 0.00062 48 5XX -0.03187 0.01619 0.00440 0.00005 -0.00894 49 5YY -0.03288 -0.01102 0.01718 -0.00007 -0.01029 50 5ZZ -0.02652 -0.00543 -0.01028 0.00008 -0.02106 51 5XY 0.00152 0.02151 -0.00591 -0.00004 -0.00097 52 5XZ -0.00001 0.00018 -0.00001 0.00406 0.00003 53 5YZ -0.00004 -0.00002 0.00009 0.01389 0.00007 54 4 P 1S 0.00210 -0.00177 0.00376 0.00002 -0.00645 55 2S -0.00983 0.00708 -0.01563 -0.00007 0.03121 56 2PX -0.00372 -0.01566 0.01574 -0.00004 0.00316 57 2PY 0.02074 0.03151 -0.06531 -0.00046 -0.03528 58 2PZ 0.00011 0.00006 -0.00050 0.02925 -0.00019 59 3S 0.03166 -0.01191 0.02947 0.00014 -0.09355 60 3PX 0.00567 0.04390 -0.04050 0.00010 -0.00169 61 3PY -0.04333 -0.08087 0.17265 0.00120 0.07595 62 3PZ -0.00023 -0.00013 0.00131 -0.07545 0.00043 63 4S 0.05329 0.02797 -0.02627 -0.00007 -0.10054 64 4PX -0.00492 0.02025 -0.01288 0.00008 0.01013 65 4PY 0.02010 -0.01525 0.04291 0.00040 -0.03267 66 4PZ 0.00010 0.00006 0.00041 -0.03447 -0.00016 67 5XX 0.00495 0.00328 -0.00322 -0.00002 -0.01217 68 5YY -0.01760 -0.01647 0.02301 0.00029 0.03219 69 5ZZ 0.00422 0.00432 -0.00767 -0.00022 -0.00822 70 5XY 0.00896 0.00325 -0.02424 -0.00009 -0.01636 71 5XZ 0.00005 0.00001 -0.00014 0.00277 -0.00011 72 5YZ -0.00012 -0.00007 0.00025 -0.02000 0.00022 41 42 43 44 45 41 3PX 0.55746 42 3PY 0.00812 0.78677 43 3PZ -0.00078 -0.00036 0.85232 44 4S 0.15559 0.17559 0.00145 0.26369 45 4PX 0.09887 0.01609 -0.00085 0.04525 0.02300 46 4PY -0.00505 0.31088 -0.00073 0.06247 0.00725 47 4PZ -0.00097 -0.00067 0.43427 0.00049 -0.00053 48 5XX -0.05073 -0.01159 -0.00015 -0.01760 -0.00790 49 5YY 0.02881 -0.05032 0.00018 -0.00322 0.00405 50 5ZZ 0.01636 0.03015 -0.00023 0.00372 0.00203 51 5XY -0.06371 0.01434 0.00008 -0.01193 -0.00910 52 5XZ -0.00055 0.00001 -0.01160 -0.00014 -0.00007 53 5YZ 0.00001 -0.00027 -0.03916 -0.00008 0.00004 54 4 P 1S 0.00387 -0.00874 -0.00004 -0.01415 -0.00287 55 2S -0.01454 0.03303 0.00015 0.05375 0.01160 56 2PX 0.04459 -0.04116 0.00011 0.00070 0.01134 57 2PY -0.08350 0.17435 0.00122 -0.01465 -0.01193 58 2PZ -0.00014 0.00133 -0.07770 -0.00008 0.00006 59 3S 0.01958 -0.07088 -0.00035 -0.10346 -0.02288 60 3PX -0.12533 0.10197 -0.00032 0.00343 -0.02609 61 3PY 0.21143 -0.45344 -0.00316 0.02025 0.03726 62 3PZ 0.00031 -0.00346 0.19912 0.00012 -0.00011 63 4S -0.04730 0.07891 0.00032 -0.07195 -0.02154 64 4PX -0.06350 0.03163 -0.00027 0.00155 -0.01447 65 4PY 0.05564 -0.11757 -0.00109 -0.01620 0.00858 66 4PZ -0.00013 -0.00116 0.09918 -0.00009 -0.00012 67 5XX -0.00768 0.01306 0.00008 -0.00744 -0.00144 68 5YY 0.03845 -0.05141 -0.00071 0.01433 0.00725 69 5ZZ -0.01225 0.01928 0.00057 -0.00127 -0.00181 70 5XY -0.00761 0.05816 0.00020 -0.00145 -0.00187 71 5XZ -0.00001 0.00035 -0.00622 -0.00003 -0.00001 72 5YZ 0.00017 -0.00061 0.05261 0.00010 -0.00002 46 47 48 49 50 46 4PY 0.13458 47 4PZ -0.00051 0.22626 48 5XX -0.00441 -0.00003 0.00985 49 5YY -0.01715 0.00009 -0.00423 0.00858 50 5ZZ 0.00984 -0.00013 -0.00193 -0.00029 0.00328 51 5XY 0.00884 0.00010 0.00278 -0.00172 -0.00124 52 5XZ 0.00003 -0.00358 0.00001 -0.00002 0.00001 53 5YZ -0.00005 -0.01805 -0.00001 0.00002 0.00000 54 4 P 1S 0.00458 0.00002 0.00044 0.00293 -0.00106 55 2S -0.01872 -0.00008 -0.00212 -0.01136 0.00469 56 2PX -0.00642 0.00009 -0.00795 0.01221 -0.00098 57 2PY 0.07756 0.00061 0.00224 -0.01577 0.00590 58 2PZ 0.00062 -0.03374 0.00008 -0.00018 0.00006 59 3S 0.02941 0.00011 0.00409 0.02026 -0.00997 60 3PX 0.01432 -0.00025 0.02071 -0.02705 0.00171 61 3PY -0.19456 -0.00154 -0.00703 0.03289 -0.01339 62 3PZ -0.00161 0.09243 -0.00023 0.00042 -0.00013 63 4S 0.05546 0.00026 0.01362 -0.00706 -0.00182 64 4PX 0.00674 -0.00013 0.00402 -0.00590 0.00012 65 4PY -0.05123 -0.00054 -0.00025 0.00707 -0.00260 66 4PZ -0.00055 0.04766 -0.00017 0.00020 -0.00001 67 5XX 0.01079 0.00006 -0.00269 0.00240 0.00048 68 5YY -0.02340 -0.00039 -0.00048 0.00315 -0.00165 69 5ZZ 0.00523 0.00030 0.00143 -0.00297 0.00085 70 5XY 0.02346 0.00005 0.00105 -0.00490 0.00236 71 5XZ 0.00015 -0.00007 0.00000 -0.00004 0.00003 72 5YZ -0.00028 0.02742 -0.00001 0.00005 -0.00003 51 52 53 54 55 51 5XY 0.01174 52 5XZ 0.00003 0.00828 53 5YZ 0.00002 -0.00025 0.00333 54 4 P 1S -0.00315 -0.00001 0.00002 2.14672 55 2S 0.01365 0.00006 -0.00007 -0.58514 2.33488 56 2PX -0.00152 0.00002 0.00005 -0.00558 0.02707 57 2PY 0.01469 0.00018 -0.00017 0.00311 -0.01512 58 2PZ 0.00016 -0.01919 0.01241 0.00000 -0.00001 59 3S -0.02598 -0.00010 0.00013 0.01355 -0.34561 60 3PX 0.00508 -0.00005 -0.00009 0.01447 -0.06967 61 3PY -0.03506 -0.00047 0.00039 -0.00808 0.03893 62 3PZ -0.00039 0.05107 -0.03109 -0.00001 0.00003 63 4S -0.01048 -0.00001 -0.00006 0.08146 -0.32176 64 4PX 0.00673 -0.00005 0.00003 0.00373 -0.02610 65 4PY -0.01050 -0.00026 0.00014 -0.00207 0.01453 66 4PZ -0.00020 0.03667 -0.01758 0.00000 0.00001 67 5XX 0.00379 0.00002 0.00001 0.02831 -0.03473 68 5YY -0.00717 -0.00005 0.00004 0.02904 -0.03843 69 5ZZ 0.00163 0.00001 -0.00003 0.02714 -0.03033 70 5XY 0.00022 0.00000 -0.00006 0.00068 -0.00346 71 5XZ 0.00001 -0.00133 0.00280 0.00001 -0.00003 72 5YZ -0.00006 0.00077 -0.00250 0.00001 -0.00006 56 57 58 59 60 56 2PX 2.03743 57 2PY -0.01041 2.02468 58 2PZ -0.00010 -0.00020 2.05383 59 3S -0.06045 0.03374 0.00003 1.08750 60 3PX -0.12613 0.02795 0.00028 0.14843 0.48418 61 3PY 0.02796 -0.09186 0.00053 -0.08286 -0.07512 62 3PZ 0.00028 0.00053 -0.17051 -0.00007 -0.00073 63 4S -0.08972 0.05025 0.00004 0.58766 0.22501 64 4PX -0.07161 0.01392 0.00033 0.07450 0.14916 65 4PY 0.01392 -0.05434 0.00065 -0.04149 -0.04136 66 4PZ 0.00032 0.00065 -0.16083 -0.00003 -0.00088 67 5XX 0.02241 0.00722 0.00004 -0.01334 -0.06352 68 5YY 0.00007 -0.01976 -0.00004 -0.00546 0.00371 69 5ZZ -0.00618 0.00346 -0.00001 -0.02253 0.02249 70 5XY 0.00075 0.01362 0.00002 0.00732 0.00026 71 5XZ 0.00006 0.00001 0.01334 0.00007 -0.00017 72 5YZ 0.00006 -0.00007 -0.00749 0.00013 -0.00018 61 62 63 64 65 61 3PY 0.39204 62 3PZ -0.00139 0.59724 63 4S -0.12599 -0.00010 0.39335 64 4PX -0.04139 -0.00088 0.07699 0.05588 65 4PY 0.09791 -0.00175 -0.04294 -0.02039 0.03059 66 4PZ -0.00175 0.38214 -0.00003 -0.00065 -0.00132 67 5XX -0.02164 -0.00012 -0.02114 -0.01583 -0.00247 68 5YY 0.05502 0.00011 -0.00672 -0.00300 0.01296 69 5ZZ -0.01260 0.00002 0.00099 0.00568 -0.00317 70 5XY -0.04078 -0.00007 0.01363 -0.00042 -0.00779 71 5XZ -0.00004 -0.03824 0.00001 -0.00001 0.00009 72 5YZ 0.00021 0.02146 -0.00001 -0.00009 0.00001 66 67 68 69 70 66 4PZ 0.24971 67 5XX 0.00005 0.01284 68 5YY -0.00006 -0.00490 0.01014 69 5ZZ 0.00001 -0.00161 -0.00041 0.00306 70 5XY 0.00005 0.00258 -0.00511 0.00114 0.00646 71 5XZ -0.02261 0.00004 -0.00004 0.00001 0.00002 72 5YZ 0.01268 -0.00001 0.00002 0.00001 -0.00003 71 72 71 5XZ 0.00417 72 5YZ -0.00054 0.00353 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15401 2 2S -0.15802 2.35880 3 2PX 0.00000 0.00000 2.06589 4 2PY 0.00000 0.00000 0.00000 2.05714 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.08613 6 3S 0.00034 -0.13291 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.06496 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.05534 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08165 10 4S 0.00224 -0.06846 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00794 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00519 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01260 14 5XX 0.00007 -0.00528 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00484 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00414 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00003 -0.00001 -0.00015 0.00000 22 2PX 0.00000 -0.00002 0.00001 -0.00005 0.00000 23 2PY 0.00000 -0.00042 -0.00005 -0.00155 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 25 3S -0.00008 0.00315 -0.00001 -0.00134 0.00000 26 3PX 0.00001 -0.00038 0.00027 -0.00046 0.00000 27 3PY 0.00009 -0.00276 -0.00025 -0.00581 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00020 -0.00002 -0.00024 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 32 4XY 0.00000 -0.00002 -0.00001 -0.00010 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 35 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00000 0.00000 0.00001 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 42 3PY 0.00000 0.00002 0.00002 0.00004 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 44 4S 0.00000 -0.00010 0.00007 0.00005 0.00000 45 4PX 0.00000 -0.00006 0.00000 0.00018 0.00000 46 4PY -0.00001 0.00029 0.00032 0.00049 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00035 48 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 50 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00026 -0.00021 -0.00001 0.00000 60 3PX 0.00002 -0.00088 -0.00318 -0.00003 0.00000 61 3PY 0.00000 -0.00006 -0.00014 0.00005 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 63 4S -0.00008 0.00254 0.00057 -0.00002 0.00000 64 4PX -0.00008 0.00226 -0.00123 -0.00001 0.00000 65 4PY 0.00000 0.00011 -0.00003 0.00016 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 67 5XX 0.00000 -0.00012 -0.00029 -0.00001 0.00000 68 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.23826 7 3PX 0.00000 0.71621 8 3PY 0.00000 0.00000 0.62719 9 3PZ 0.00000 0.00000 0.00000 0.85278 10 4S 0.41591 0.00000 0.00000 0.00000 0.26352 11 4PX 0.00000 0.15713 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.10260 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.27544 0.00000 14 5XX -0.00668 0.00000 0.00000 0.00000 0.00126 15 5YY -0.00735 0.00000 0.00000 0.00000 -0.01366 16 5ZZ -0.01539 0.00000 0.00000 0.00000 0.00219 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 N 1S 0.00022 -0.00003 -0.00100 0.00000 0.00153 21 2S -0.00552 0.00067 0.01587 0.00000 -0.02028 22 2PX 0.00085 -0.00202 0.00337 0.00000 0.00028 23 2PY 0.01712 0.00341 0.08946 0.00000 -0.00643 24 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 25 3S -0.04544 -0.00031 0.01640 0.00000 -0.06490 26 3PX 0.00274 -0.01011 0.00791 0.00000 0.00046 27 3PY 0.02010 0.00435 0.09329 0.00001 -0.01941 28 3PZ 0.00000 0.00000 0.00001 0.02460 0.00000 29 4XX -0.00013 0.00000 -0.00027 0.00000 0.00026 30 4YY 0.00407 0.00063 0.00652 0.00000 0.00067 31 4ZZ -0.00020 0.00001 -0.00133 0.00000 0.00055 32 4XY 0.00034 0.00092 0.00235 0.00000 -0.00007 33 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00293 0.00000 35 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00001 0.00001 0.00000 -0.00010 37 2PX 0.00000 0.00000 0.00003 0.00000 -0.00001 38 2PY 0.00001 0.00002 0.00004 0.00000 0.00014 39 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 40 3S 0.00035 -0.00080 -0.00120 0.00000 0.00345 41 3PX -0.00015 0.00006 -0.00362 0.00000 0.00173 42 3PY -0.00185 -0.00263 -0.00552 0.00000 -0.00352 43 3PZ 0.00000 0.00000 0.00000 -0.00298 0.00000 44 4S 0.00345 -0.00257 0.00083 0.00000 0.00735 45 4PX 0.00097 0.00000 -0.00548 0.00000 0.00310 46 4PY -0.00181 -0.01087 -0.01333 0.00000 0.00323 47 4PZ 0.00000 0.00000 0.00000 -0.01486 0.00000 48 5XX -0.00009 -0.00011 -0.00066 0.00000 0.00004 49 5YY 0.00004 0.00051 0.00101 0.00000 -0.00083 50 5ZZ 0.00002 0.00000 0.00004 0.00000 0.00021 51 5XY 0.00008 0.00017 0.00102 0.00000 -0.00013 52 5XZ 0.00000 0.00000 0.00000 0.00005 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00013 0.00000 54 4 P 1S 0.00000 0.00001 0.00000 0.00000 -0.00008 55 2S 0.00017 -0.00053 -0.00001 0.00000 0.00254 56 2PX -0.00018 -0.00285 -0.00002 0.00000 -0.00026 57 2PY -0.00001 -0.00013 0.00004 0.00000 -0.00002 58 2PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 59 3S -0.00874 0.01078 0.00047 0.00000 -0.02461 60 3PX 0.01101 0.12225 0.00095 0.00000 0.00387 61 3PY 0.00098 0.00594 -0.00387 0.00000 0.00051 62 3PZ 0.00000 0.00000 0.00000 0.01148 0.00000 63 4S -0.02287 -0.01828 -0.00003 0.00000 -0.02994 64 4PX -0.01452 0.03338 -0.00045 0.00000 -0.00821 65 4PY -0.00056 0.00099 -0.00593 0.00000 -0.00061 66 4PZ 0.00000 0.00000 0.00000 0.01583 0.00000 67 5XX 0.00408 0.01801 0.00061 0.00000 0.00209 68 5YY -0.00034 -0.00197 0.00003 0.00000 -0.00035 69 5ZZ -0.00020 -0.00117 0.00000 0.00000 -0.00017 70 5XY 0.00041 0.00086 0.00066 0.00000 0.00024 71 5XZ 0.00000 0.00000 0.00000 0.00277 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00019 0.00000 11 12 13 14 15 11 4PX 0.09766 12 4PY 0.00000 0.06009 13 4PZ 0.00000 0.00000 0.22667 14 5XX 0.00000 0.00000 0.00000 0.01131 15 5YY 0.00000 0.00000 0.00000 -0.00248 0.01354 16 5ZZ 0.00000 0.00000 0.00000 0.00007 -0.00081 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 N 1S -0.00006 0.00078 0.00000 0.00000 -0.00018 21 2S 0.00069 -0.00903 0.00000 -0.00014 0.00497 22 2PX -0.00163 0.00001 0.00000 0.00017 0.00126 23 2PY -0.00056 0.01132 0.00000 -0.00116 0.01211 24 2PZ 0.00000 0.00000 0.00765 0.00000 0.00000 25 3S 0.00079 -0.02060 0.00000 0.00034 0.00808 26 3PX -0.00542 0.00067 0.00000 -0.00042 0.00215 27 3PY -0.00098 0.01183 0.00000 -0.00599 0.01359 28 3PZ 0.00000 0.00000 0.01662 0.00000 0.00000 29 4XX 0.00006 -0.00059 0.00000 -0.00004 0.00009 30 4YY 0.00000 0.00162 0.00000 -0.00011 0.00088 31 4ZZ 0.00003 -0.00027 0.00000 0.00001 -0.00019 32 4XY 0.00050 0.00013 0.00000 0.00002 0.00037 33 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00130 0.00000 0.00000 35 3 S 1S -0.00001 0.00000 0.00000 0.00000 0.00000 36 2S 0.00017 0.00006 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 38 2PY 0.00035 0.00044 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00035 0.00000 0.00000 40 3S -0.00137 0.00055 0.00000 -0.00005 -0.00006 41 3PX -0.00001 -0.00582 0.00000 -0.00007 0.00014 42 3PY -0.01121 -0.01264 0.00000 -0.00017 0.00027 43 3PZ 0.00000 0.00000 -0.01486 0.00000 0.00000 44 4S -0.00006 0.00647 0.00000 -0.00024 -0.00045 45 4PX 0.00032 -0.00353 0.00000 -0.00001 -0.00040 46 4PY -0.01469 -0.01184 0.00000 -0.00134 -0.00002 47 4PZ 0.00000 0.00000 -0.03137 0.00000 0.00000 48 5XX -0.00067 -0.00242 0.00000 0.00000 0.00000 49 5YY 0.00065 0.00133 0.00000 0.00001 0.00003 50 5ZZ 0.00024 0.00057 0.00000 0.00000 0.00000 51 5XY 0.00006 0.00048 0.00000 -0.00001 0.00010 52 5XZ 0.00000 0.00000 0.00009 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00025 0.00000 0.00000 54 4 P 1S -0.00008 0.00000 0.00000 0.00000 0.00000 55 2S 0.00268 0.00000 0.00000 -0.00008 0.00000 56 2PX -0.00248 -0.00018 0.00000 -0.00014 0.00000 57 2PY -0.00022 0.00029 0.00000 -0.00001 0.00000 58 2PZ 0.00000 0.00000 -0.00050 0.00000 0.00000 59 3S -0.01674 0.00027 0.00000 0.00427 -0.00040 60 3PX 0.05268 0.00384 0.00000 0.01093 -0.00194 61 3PY 0.00557 -0.00858 0.00000 0.00044 0.00000 62 3PZ 0.00000 0.00000 0.01702 0.00000 0.00000 63 4S -0.03047 -0.00083 0.00000 0.00134 -0.00003 64 4PX 0.01394 0.00128 0.00000 0.00525 -0.00270 65 4PY 0.00148 -0.00713 0.00000 -0.00001 0.00007 66 4PZ 0.00000 0.00000 0.01995 0.00000 0.00000 67 5XX 0.01123 0.00085 0.00000 0.00153 -0.00011 68 5YY -0.00513 -0.00026 0.00000 -0.00006 0.00000 69 5ZZ -0.00162 -0.00005 0.00000 -0.00007 0.00000 70 5XY 0.00027 -0.00007 0.00000 0.00020 0.00001 71 5XZ 0.00000 0.00000 0.00258 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00024 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00328 17 5XY 0.00000 0.00740 18 5XZ 0.00000 0.00000 0.00488 19 5YZ 0.00000 0.00000 0.00000 0.00667 20 2 N 1S 0.00000 -0.00004 0.00000 0.00000 2.07208 21 2S -0.00022 0.00095 0.00000 0.00000 -0.03248 22 2PX 0.00000 0.00231 0.00000 0.00000 0.00000 23 2PY -0.00064 0.00030 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00028 0.00368 0.00000 25 3S -0.00171 0.00159 0.00000 0.00000 -0.04693 26 3PX -0.00006 0.00450 0.00000 0.00000 0.00000 27 3PY -0.00341 -0.00004 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00072 0.00775 0.00000 29 4XX 0.00001 0.00005 0.00000 0.00000 -0.00055 30 4YY -0.00007 0.00023 0.00000 0.00000 -0.00081 31 4ZZ 0.00002 0.00001 0.00000 0.00000 -0.00052 32 4XY -0.00003 0.00028 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00002 0.00012 0.00000 34 4YZ 0.00000 0.00000 0.00001 0.00037 0.00000 35 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00002 0.00014 0.00000 0.00000 0.00022 41 3PX 0.00002 0.00031 0.00000 0.00000 -0.00088 42 3PY 0.00002 0.00145 0.00000 0.00000 -0.00014 43 3PZ 0.00000 0.00000 0.00004 0.00014 0.00000 44 4S 0.00021 -0.00023 0.00000 0.00000 0.00153 45 4PX 0.00015 0.00004 0.00000 0.00000 0.00046 46 4PY 0.00066 0.00115 0.00000 0.00000 0.00026 47 4PZ 0.00000 0.00000 0.00007 0.00027 0.00000 48 5XX 0.00000 0.00000 0.00000 0.00000 -0.00020 49 5YY 0.00000 0.00006 0.00000 0.00000 0.00001 50 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5XY 0.00000 0.00004 0.00000 0.00000 -0.00003 52 5XZ 0.00000 0.00000 0.00000 0.00002 0.00000 53 5YZ 0.00000 0.00000 0.00001 0.00001 0.00000 54 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 59 3S -0.00032 -0.00008 0.00000 0.00000 0.00000 60 3PX -0.00087 0.00072 0.00000 0.00000 0.00000 61 3PY -0.00006 0.00077 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00294 -0.00023 0.00000 63 4S -0.00025 -0.00023 0.00000 0.00000 -0.00018 64 4PX -0.00069 0.00001 0.00000 0.00000 -0.00033 65 4PY -0.00006 0.00017 0.00000 0.00000 -0.00010 66 4PZ 0.00000 0.00000 0.00275 -0.00027 0.00000 67 5XX -0.00010 0.00014 0.00000 0.00000 0.00000 68 5YY 0.00001 0.00000 0.00000 0.00000 0.00000 69 5ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 70 5XY 0.00000 0.00023 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00026 0.00001 0.00000 72 5YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 21 22 23 24 25 21 2S 0.45999 22 2PX 0.00000 0.51497 23 2PY 0.00000 0.00000 0.43783 24 2PZ 0.00000 0.00000 0.00000 0.51161 25 3S 0.46270 0.00000 0.00000 0.00000 0.81950 26 3PX 0.00000 0.17385 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.12611 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.20867 0.00000 29 4XX -0.00743 0.00000 0.00000 0.00000 -0.01551 30 4YY -0.00013 0.00000 0.00000 0.00000 -0.00146 31 4ZZ -0.00771 0.00000 0.00000 0.00000 -0.00785 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 36 2S 0.00003 -0.00040 -0.00005 0.00000 0.00316 37 2PX -0.00014 -0.00123 -0.00021 0.00000 -0.00112 38 2PY -0.00002 -0.00020 -0.00002 0.00000 -0.00024 39 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 40 3S -0.00553 0.01624 0.00181 0.00000 -0.04554 41 3PX 0.01470 0.07010 0.01284 0.00000 0.01222 42 3PY 0.00190 0.01277 -0.00132 0.00000 0.00385 43 3PZ 0.00000 0.00000 0.00000 0.00937 0.00000 44 4S -0.02034 -0.00434 -0.00180 0.00000 -0.06509 45 4PX -0.00526 0.00614 0.00274 0.00000 -0.01427 46 4PY -0.00307 0.00393 -0.00367 0.00000 -0.00554 47 4PZ 0.00000 0.00000 0.00000 0.00768 0.00000 48 5XX 0.00552 0.00310 0.00389 0.00000 0.01347 49 5YY -0.00052 0.00017 0.00007 0.00000 -0.00314 50 5ZZ -0.00022 -0.00052 -0.00012 0.00000 -0.00171 51 5XY 0.00080 0.00781 0.00000 0.00000 -0.00031 52 5XZ 0.00000 0.00000 0.00000 0.00378 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00020 0.00000 54 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 56 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00006 -0.00015 -0.00005 0.00000 0.00172 60 3PX 0.00000 -0.00165 -0.00062 0.00000 0.00216 61 3PY 0.00000 -0.00062 -0.00010 0.00000 0.00068 62 3PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 63 4S 0.00300 -0.00076 -0.00024 0.00000 0.01348 64 4PX 0.00414 -0.00544 -0.00230 0.00000 0.01858 65 4PY 0.00129 -0.00230 -0.00008 0.00000 0.00581 66 4PZ 0.00000 0.00000 0.00000 -0.00563 0.00000 67 5XX -0.00001 0.00001 0.00000 0.00000 -0.00028 68 5YY 0.00000 -0.00003 -0.00001 0.00000 0.00011 69 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 70 5XY -0.00001 0.00008 0.00002 0.00000 -0.00032 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.22222 27 3PY 0.00000 0.13977 28 3PZ 0.00000 0.00000 0.32076 29 4XX 0.00000 0.00000 0.00000 0.00412 30 4YY 0.00000 0.00000 0.00000 -0.00035 0.00196 31 4ZZ 0.00000 0.00000 0.00000 -0.00017 0.00001 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.00011 -0.00001 0.00000 0.00000 0.00000 36 2S -0.00332 0.00016 0.00000 -0.00018 0.00000 37 2PX -0.00492 -0.00051 0.00000 -0.00028 0.00002 38 2PY -0.00096 0.00014 0.00000 -0.00009 0.00000 39 2PZ 0.00000 0.00000 -0.00084 0.00000 0.00000 40 3S 0.02406 -0.00114 0.00000 0.00389 -0.00021 41 3PX 0.07553 0.00984 0.00000 0.00864 -0.00196 42 3PY 0.01722 -0.00721 0.00000 0.00335 -0.00040 43 3PZ 0.00000 0.00000 0.02467 0.00000 0.00000 44 4S -0.01416 -0.00472 0.00000 -0.00020 0.00098 45 4PX 0.00577 0.00310 0.00000 0.00196 -0.00097 46 4PY 0.00652 -0.00927 0.00000 0.00144 -0.00084 47 4PZ 0.00000 0.00000 0.01665 0.00000 0.00000 48 5XX 0.00301 0.00453 0.00000 0.00042 -0.00030 49 5YY 0.00093 -0.00073 0.00000 0.00010 0.00000 50 5ZZ -0.00291 -0.00057 0.00000 -0.00011 0.00002 51 5XY 0.00465 0.00139 0.00000 0.00091 0.00000 52 5XZ 0.00000 0.00000 0.00833 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00018 0.00000 0.00000 54 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00008 0.00002 0.00000 0.00000 0.00000 56 2PX 0.00024 0.00009 0.00000 0.00000 0.00000 57 2PY 0.00009 0.00001 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00010 0.00000 0.00000 59 3S -0.00141 -0.00045 0.00000 -0.00002 0.00000 60 3PX -0.01274 -0.00491 0.00000 -0.00012 -0.00011 61 3PY -0.00491 -0.00058 0.00000 0.00003 -0.00005 62 3PZ 0.00000 0.00000 -0.00901 0.00000 0.00000 63 4S -0.00143 -0.00046 0.00000 -0.00033 0.00018 64 4PX -0.01490 -0.00685 0.00000 -0.00074 -0.00045 65 4PY -0.00683 0.00044 0.00000 -0.00019 -0.00016 66 4PZ 0.00000 0.00000 -0.02831 0.00000 0.00000 67 5XX 0.00004 -0.00002 0.00000 0.00000 0.00000 68 5YY -0.00093 -0.00015 0.00000 0.00000 0.00000 69 5ZZ 0.00015 0.00005 0.00000 0.00000 0.00000 70 5XY 0.00096 0.00018 0.00000 0.00002 0.00000 71 5XZ 0.00000 0.00000 -0.00010 0.00000 0.00000 72 5YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00080 32 4XY 0.00000 0.00281 33 4XZ 0.00000 0.00000 0.00238 34 4YZ 0.00000 0.00000 0.00000 0.00126 35 3 S 1S 0.00000 0.00000 0.00000 0.00000 2.15401 36 2S 0.00000 -0.00005 0.00000 0.00000 -0.15802 37 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00005 -0.00001 0.00000 40 3S -0.00020 0.00062 0.00000 0.00000 0.00034 41 3PX -0.00103 0.00029 0.00000 0.00000 0.00000 42 3PY -0.00029 0.00025 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00273 0.00034 0.00000 44 4S 0.00055 0.00009 0.00000 0.00000 0.00224 45 4PX -0.00013 0.00001 0.00000 0.00000 0.00000 46 4PY -0.00011 0.00013 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00109 0.00022 0.00000 48 5XX -0.00007 0.00060 0.00000 0.00000 0.00006 49 5YY -0.00001 0.00003 0.00000 0.00000 0.00006 50 5ZZ 0.00002 0.00000 0.00000 0.00000 0.00006 51 5XY -0.00009 0.00001 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00053 -0.00014 0.00000 53 5YZ 0.00000 0.00000 0.00009 0.00000 0.00000 54 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3PX 0.00000 0.00015 0.00000 0.00000 0.00000 61 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 62 3PZ 0.00000 0.00000 -0.00005 -0.00002 0.00000 63 4S 0.00003 -0.00016 0.00000 0.00000 -0.00008 64 4PX 0.00004 -0.00003 0.00000 0.00000 -0.00001 65 4PY 0.00001 0.00000 0.00000 0.00000 -0.00007 66 4PZ 0.00000 0.00000 -0.00025 -0.00008 0.00000 67 5XX 0.00000 0.00002 0.00000 0.00000 0.00000 68 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 69 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 2.35876 37 2PX 0.00000 2.04656 38 2PY 0.00000 0.00000 2.07660 39 2PZ 0.00000 0.00000 0.00000 2.08606 40 3S -0.13288 0.00000 0.00000 0.00000 1.23805 41 3PX 0.00000 -0.04694 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.07346 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.08159 0.00000 44 4S -0.06845 0.00000 0.00000 0.00000 0.41585 45 4PX 0.00000 -0.00375 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 -0.00938 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.01258 0.00000 48 5XX -0.00498 0.00000 0.00000 0.00000 -0.00652 49 5YY -0.00514 0.00000 0.00000 0.00000 -0.00751 50 5ZZ -0.00415 0.00000 0.00000 0.00000 -0.01537 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00017 56 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 57 2PY 0.00000 0.00000 0.00000 0.00000 -0.00019 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00026 -0.00003 -0.00019 0.00000 -0.00877 60 3PX -0.00005 -0.00003 -0.00029 0.00000 0.00011 61 3PY -0.00090 -0.00057 -0.00244 0.00000 0.01199 62 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 63 4S 0.00255 0.00017 0.00038 0.00000 -0.02301 64 4PX 0.00022 0.00013 -0.00018 0.00000 -0.00177 65 4PY 0.00215 -0.00021 -0.00086 0.00000 -0.01336 66 4PZ 0.00000 0.00000 0.00000 -0.00043 0.00000 67 5XX 0.00001 0.00000 0.00000 0.00000 -0.00049 68 5YY -0.00010 -0.00005 -0.00014 0.00000 0.00361 69 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.00020 70 5XY -0.00004 0.00000 -0.00012 0.00000 0.00106 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 41 42 43 44 45 41 3PX 0.55746 42 3PY 0.00000 0.78677 43 3PZ 0.00000 0.00000 0.85232 44 4S 0.00000 0.00000 0.00000 0.26369 45 4PX 0.06263 0.00000 0.00000 0.00000 0.02300 46 4PY 0.00000 0.19694 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.27510 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 -0.01051 0.00000 49 5YY 0.00000 0.00000 0.00000 -0.00193 0.00000 50 5ZZ 0.00000 0.00000 0.00000 0.00222 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 P 1S 0.00000 0.00001 0.00000 -0.00008 -0.00002 55 2S -0.00009 -0.00046 0.00000 0.00256 0.00056 56 2PX -0.00004 -0.00025 0.00000 -0.00001 0.00008 57 2PY -0.00051 -0.00218 0.00000 -0.00027 -0.00023 58 2PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 59 3S 0.00120 0.01018 0.00000 -0.02479 -0.00411 60 3PX -0.00132 0.01135 0.00000 -0.00034 -0.00280 61 3PY 0.02354 0.09210 0.00000 0.00472 0.00676 62 3PZ 0.00000 0.00000 0.01155 0.00000 0.00000 63 4S -0.00375 -0.01467 0.00000 -0.03017 -0.00447 64 4PX -0.00620 0.00461 0.00000 -0.00035 -0.00444 65 4PY 0.00810 0.02138 0.00000 -0.00854 0.00224 66 4PZ 0.00000 0.00000 0.01584 0.00000 0.00000 67 5XX -0.00006 -0.00107 0.00000 -0.00110 -0.00012 68 5YY 0.00385 0.00886 0.00000 0.00300 0.00134 69 5ZZ -0.00025 -0.00093 0.00000 -0.00017 -0.00022 70 5XY 0.00004 0.00667 0.00000 0.00008 -0.00010 71 5XZ 0.00000 0.00000 0.00014 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00285 0.00000 0.00000 46 47 48 49 50 46 4PY 0.13458 47 4PZ 0.00000 0.22626 48 5XX 0.00000 0.00000 0.00985 49 5YY 0.00000 0.00000 -0.00141 0.00858 50 5ZZ 0.00000 0.00000 -0.00064 -0.00010 0.00328 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 P 1S -0.00006 0.00000 0.00000 0.00000 0.00000 55 2S 0.00213 0.00000 0.00000 -0.00004 0.00000 56 2PX -0.00012 0.00000 0.00000 -0.00003 0.00000 57 2PY -0.00231 0.00000 0.00000 -0.00008 0.00000 58 2PZ 0.00000 -0.00050 0.00000 0.00000 0.00000 59 3S -0.01239 0.00000 0.00019 0.00219 -0.00032 60 3PX 0.00260 0.00000 -0.00032 0.00269 -0.00005 61 3PY 0.04688 0.00000 -0.00068 0.00572 -0.00088 62 3PZ 0.00000 0.01708 0.00000 0.00000 0.00000 63 4S -0.02698 0.00000 0.00203 -0.00134 -0.00026 64 4PX 0.00176 0.00000 -0.00037 0.00097 -0.00001 65 4PY 0.00991 0.00000 -0.00008 0.00210 -0.00073 66 4PZ 0.00000 0.01992 0.00000 0.00000 0.00000 67 5XX -0.00332 0.00000 -0.00002 0.00014 0.00000 68 5YY 0.00740 0.00000 -0.00003 0.00046 -0.00005 69 5ZZ -0.00146 0.00000 0.00001 -0.00006 0.00001 70 5XY 0.00167 0.00000 -0.00001 0.00059 -0.00005 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00282 0.00000 0.00000 0.00000 51 52 53 54 55 51 5XY 0.01174 52 5XZ 0.00000 0.00828 53 5YZ 0.00000 0.00000 0.00333 54 4 P 1S 0.00000 0.00000 0.00000 2.14672 55 2S -0.00003 0.00000 0.00000 -0.15066 2.33488 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY -0.00006 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 59 3S 0.00145 0.00000 0.00000 0.00008 -0.10516 60 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 61 3PY 0.00357 0.00000 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00113 0.00161 0.00000 0.00000 63 4S 0.00039 0.00000 0.00000 0.00258 -0.08136 64 4PX -0.00029 0.00000 0.00000 0.00000 0.00000 65 4PY 0.00045 0.00000 0.00000 0.00000 0.00000 66 4PZ 0.00000 0.00117 0.00132 0.00000 0.00000 67 5XX -0.00002 0.00000 0.00000 0.00007 -0.00554 68 5YY 0.00082 0.00000 0.00000 0.00007 -0.00613 69 5ZZ -0.00002 0.00000 0.00000 0.00006 -0.00484 70 5XY 0.00001 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00001 0.00008 0.00000 0.00000 72 5YZ 0.00000 0.00002 0.00015 0.00000 0.00000 56 57 58 59 60 56 2PX 2.03743 57 2PY 0.00000 2.02468 58 2PZ 0.00000 0.00000 2.05383 59 3S 0.00000 0.00000 0.00000 1.08750 60 3PX -0.03754 0.00000 0.00000 0.00000 0.48418 61 3PY 0.00000 -0.02734 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 -0.05074 0.00000 0.00000 63 4S 0.00000 0.00000 0.00000 0.49353 0.00000 64 4PX -0.00525 0.00000 0.00000 0.00000 0.09796 65 4PY 0.00000 -0.00398 0.00000 0.00000 0.00000 66 4PZ 0.00000 0.00000 -0.01179 0.00000 0.00000 67 5XX 0.00000 0.00000 0.00000 -0.00978 0.00000 68 5YY 0.00000 0.00000 0.00000 -0.00400 0.00000 69 5ZZ 0.00000 0.00000 0.00000 -0.01651 0.00000 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.39204 62 3PZ 0.00000 0.59724 63 4S 0.00000 0.00000 0.39335 64 4PX 0.00000 0.00000 0.00000 0.05588 65 4PY 0.06430 0.00000 0.00000 0.00000 0.03059 66 4PZ 0.00000 0.25097 0.00000 0.00000 0.00000 67 5XX 0.00000 0.00000 -0.01266 0.00000 0.00000 68 5YY 0.00000 0.00000 -0.00402 0.00000 0.00000 69 5ZZ 0.00000 0.00000 0.00060 0.00000 0.00000 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.24971 67 5XX 0.00000 0.01284 68 5YY 0.00000 -0.00163 0.01014 69 5ZZ 0.00000 -0.00054 -0.00014 0.00306 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00646 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 5XZ 0.00417 72 5YZ 0.00000 0.00353 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98877 3 2PX 1.98880 4 2PY 1.98782 5 2PZ 1.99067 6 3S 1.45655 7 3PX 0.95701 8 3PY 0.87265 9 3PZ 1.09606 10 4S 0.45533 11 4PX 0.24517 12 4PY 0.11666 13 4PZ 0.50886 14 5XX 0.01266 15 5YY 0.02212 16 5ZZ -0.02210 17 5XY 0.02222 18 5XZ 0.01190 19 5YZ 0.01855 20 2 N 1S 1.99263 21 2S 0.85908 22 2PX 0.79607 23 2PY 0.69764 24 2PZ 0.75595 25 3S 1.04397 26 3PX 0.46788 27 3PY 0.35288 28 3PZ 0.58995 29 4XX -0.00193 30 4YY 0.00896 31 4ZZ -0.01806 32 4XY 0.00940 33 4XZ 0.00672 34 4YZ 0.00614 35 3 S 1S 1.99864 36 2S 1.98877 37 2PX 1.98708 38 2PY 1.98955 39 2PZ 1.99067 40 3S 1.45637 41 3PX 0.79056 42 3PY 1.04013 43 3PZ 1.09554 44 4S 0.45496 45 4PX 0.07119 46 4PY 0.28988 47 4PZ 0.50821 48 5XX 0.01662 49 5YY 0.00561 50 5ZZ -0.02207 51 5XY 0.03498 52 5XZ 0.02325 53 5YZ 0.00735 54 4 P 1S 1.99863 55 2S 1.99080 56 2PX 1.98848 57 2PY 1.98757 58 2PZ 1.99009 59 3S 1.37514 60 3PX 0.73771 61 3PY 0.61486 62 3PZ 0.85009 63 4S 0.60735 64 4PX 0.16258 65 4PY 0.09992 66 4PZ 0.53029 67 5XX 0.01440 68 5YY 0.01418 69 5ZZ -0.02464 70 5XY 0.01998 71 5XZ 0.00991 72 5YZ 0.00974 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.470768 0.210219 -0.138832 0.186191 2 N 0.210219 7.210950 0.210608 -0.064496 3 S -0.138832 0.210608 15.469611 0.185911 4 P 0.186191 -0.064496 0.185911 14.669468 Mulliken charges: 1 1 S 0.271654 2 N -0.567282 3 S 0.272702 4 P 0.022926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.271654 2 N -0.567282 3 S 0.272702 4 P 0.022926 Electronic spatial extent (au): = 626.3978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2991 Y= -0.7229 Z= -0.0005 Tot= 1.4867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4898 YY= -41.2793 ZZ= -45.3025 XY= 2.6162 XZ= 0.0200 YZ= 0.0241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7993 YY= 3.4112 ZZ= -0.6120 XY= 2.6162 XZ= 0.0200 YZ= 0.0241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 111.3544 YYY= 65.5872 ZZZ= -0.4600 XYY= 30.5070 XXY= 21.7071 XXZ= -0.1637 XZZ= 33.2931 YZZ= 25.8378 YYZ= -0.1943 XYZ= -0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.5821 YYYY= -355.1126 ZZZZ= -60.6699 XXXY= -49.4966 XXXZ= 0.1072 YYYX= -58.7239 YYYZ= -0.3089 ZZZX= -0.0214 ZZZY= -0.4677 XXYY= -136.9990 XXZZ= -84.8422 YYZZ= -76.7424 XXYZ= -0.1346 YYXZ= -0.0062 ZZXY= -20.3612 N-N= 2.634230035667D+02 E-N=-3.358037330521D+03 KE= 1.188351519194D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.956406 120.978708 2 O -88.956316 120.978737 3 O -77.126754 106.046264 4 O -14.394073 21.965500 5 O -8.016902 18.499655 6 O -8.016788 18.500191 7 O -6.598719 15.683485 8 O -5.981003 17.501401 9 O -5.980895 17.502572 10 O -5.976681 17.511228 11 O -5.976578 17.511950 12 O -5.974115 17.524870 13 O -5.973991 17.524925 14 O -4.762098 14.708630 15 O -4.758873 14.708480 16 O -4.755828 14.721095 17 O -0.974219 2.076363 18 O -0.755562 2.592076 19 O -0.708074 2.141803 20 O -0.516658 2.579417 21 O -0.478727 1.921559 22 O -0.420222 1.516039 23 O -0.413278 1.812002 24 O -0.326571 2.131604 25 O -0.292461 1.967508 26 O -0.287649 2.055603 27 O -0.246202 1.514095 28 V -0.102573 2.019971 29 V -0.079124 1.894716 30 V -0.073567 1.786927 31 V 0.058004 2.039469 32 V 0.060371 1.993100 33 V 0.232000 1.581392 34 V 0.256481 1.661063 35 V 0.258421 1.853503 36 V 0.289145 2.193957 37 V 0.301984 1.940208 38 V 0.316843 2.089558 39 V 0.342398 1.975699 40 V 0.351857 2.084367 41 V 0.352407 2.118268 42 V 0.374061 2.959759 43 V 0.429958 2.010970 44 V 0.445592 2.076574 45 V 0.499843 2.169538 46 V 0.556220 1.948656 47 V 0.569148 1.937145 48 V 0.596114 2.316524 49 V 0.638130 2.752906 50 V 0.688604 2.243839 51 V 0.717451 2.400606 52 V 0.762654 2.308055 53 V 0.790355 2.855717 54 V 0.815268 2.307778 55 V 0.818267 2.310067 56 V 0.857916 2.341821 57 V 0.903524 2.367906 58 V 0.961201 2.280741 59 V 0.973407 3.047523 60 V 1.016884 2.896293 61 V 1.088066 2.798103 62 V 1.143155 2.826631 63 V 1.279785 2.340835 64 V 1.823013 3.081234 65 V 1.826162 3.088765 66 V 1.915489 3.344836 67 V 2.212455 4.199079 68 V 2.385835 4.474434 69 V 3.361257 11.023207 70 V 3.622468 10.051879 71 V 3.862246 12.864307 72 V 3.947159 12.584619 Total kinetic energy from orbitals= 1.188351519194D+03 ******************************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: Pop analysis of S2NP Storage needed: 15960 in NPA, 20987 in NBO ( 268435352 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.05797 2 S 1 S Cor( 2S) 1.99960 -8.70658 3 S 1 S Val( 3S) 1.73696 -0.78386 4 S 1 S Ryd( 4S) 0.00689 0.40602 5 S 1 S Ryd( 5S) 0.00002 3.84810 6 S 1 px Cor( 2p) 1.99991 -5.97464 7 S 1 px Val( 3p) 1.25336 -0.27556 8 S 1 px Ryd( 4p) 0.00546 0.35958 9 S 1 py Cor( 2p) 1.99986 -5.97387 10 S 1 py Val( 3p) 0.99893 -0.22111 11 S 1 py Ryd( 4p) 0.00642 0.35101 12 S 1 pz Cor( 2p) 1.99996 -5.97130 13 S 1 pz Val( 3p) 1.58309 -0.28577 14 S 1 pz Ryd( 4p) 0.00387 0.35685 15 S 1 dxy Ryd( 3d) 0.00788 0.85897 16 S 1 dxz Ryd( 3d) 0.00502 0.72945 17 S 1 dyz Ryd( 3d) 0.00665 0.80906 18 S 1 dx2y2 Ryd( 3d) 0.01189 0.98532 19 S 1 dz2 Ryd( 3d) 0.00365 0.90688 20 N 2 S Cor( 1S) 1.99981 -14.28008 21 N 2 S Val( 2S) 1.68606 -0.72421 22 N 2 S Ryd( 3S) 0.00026 1.39354 23 N 2 S Ryd( 4S) 0.00007 3.55153 24 N 2 px Val( 2p) 1.44867 -0.29134 25 N 2 px Ryd( 3p) 0.00213 0.77458 26 N 2 py Val( 2p) 1.23941 -0.28164 27 N 2 py Ryd( 3p) 0.00342 0.83243 28 N 2 pz Val( 2p) 1.41408 -0.25101 29 N 2 pz Ryd( 3p) 0.00094 0.73723 30 N 2 dxy Ryd( 3d) 0.00411 1.90328 31 N 2 dxz Ryd( 3d) 0.00318 1.73567 32 N 2 dyz Ryd( 3d) 0.00150 1.73627 33 N 2 dx2y2 Ryd( 3d) 0.00398 2.10827 34 N 2 dz2 Ryd( 3d) 0.00214 1.96495 35 S 3 S Cor( 1S) 2.00000 -88.05723 36 S 3 S Cor( 2S) 1.99960 -8.70719 37 S 3 S Val( 3S) 1.73617 -0.78388 38 S 3 S Ryd( 4S) 0.00691 0.40588 39 S 3 S Ryd( 5S) 0.00002 3.84806 40 S 3 px Cor( 2p) 1.99985 -5.97552 41 S 3 px Val( 3p) 0.84208 -0.21275 42 S 3 px Ryd( 4p) 0.00890 0.35984 43 S 3 py Cor( 2p) 1.99993 -5.97316 44 S 3 py Val( 3p) 1.41086 -0.28403 45 S 3 py Ryd( 4p) 0.00301 0.35055 46 S 3 pz Cor( 2p) 1.99996 -5.97141 47 S 3 pz Val( 3p) 1.58186 -0.28583 48 S 3 pz Ryd( 4p) 0.00388 0.35674 49 S 3 dxy Ryd( 3d) 0.01094 0.90944 50 S 3 dxz Ryd( 3d) 0.00810 0.79642 51 S 3 dyz Ryd( 3d) 0.00363 0.74209 52 S 3 dx2y2 Ryd( 3d) 0.00888 0.93553 53 S 3 dz2 Ryd( 3d) 0.00366 0.90713 54 P 4 S Cor( 1S) 2.00000 -76.63231 55 P 4 S Cor( 2S) 1.99975 -6.98150 56 P 4 S Val( 3S) 1.81052 -0.60695 57 P 4 S Ryd( 4S) 0.00754 0.35727 58 P 4 S Ryd( 5S) 0.00002 3.33868 59 P 4 px Cor( 2p) 1.99993 -4.75782 60 P 4 px Val( 3p) 0.95590 -0.18782 61 P 4 px Ryd( 4p) 0.00339 0.29005 62 P 4 py Cor( 2p) 1.99994 -4.75959 63 P 4 py Val( 3p) 0.74439 -0.18210 64 P 4 py Ryd( 4p) 0.00543 0.29740 65 P 4 pz Cor( 2p) 1.99998 -4.75494 66 P 4 pz Val( 3p) 1.37141 -0.21029 67 P 4 pz Ryd( 4p) 0.00474 0.31346 68 P 4 dxy Ryd( 3d) 0.00664 0.73890 69 P 4 dxz Ryd( 3d) 0.00446 0.67320 70 P 4 dyz Ryd( 3d) 0.00362 0.66609 71 P 4 dx2y2 Ryd( 3d) 0.01079 0.79488 72 P 4 dz2 Ryd( 3d) 0.00413 0.79335 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.37058 9.99933 5.57234 0.05775 15.62942 N 2 -0.80975 1.99981 5.78822 0.02173 7.80975 S 3 0.37176 9.99933 5.57097 0.05794 15.62824 P 4 0.06741 9.99961 4.88222 0.05076 14.93259 ======================================================================= * Total * 0.00000 31.99808 21.81375 0.18817 54.00000 Natural Population -------------------------------------------------------- Core 31.99808 ( 99.9940% of 32) Valence 21.81375 ( 99.1534% of 22) Natural Minimal Basis 53.81183 ( 99.6515% of 54) Natural Rydberg Basis 0.18817 ( 0.3485% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.74)3p( 3.84)4S( 0.01)3d( 0.04)4p( 0.02) N 2 [core]2S( 1.69)2p( 4.10)3p( 0.01)3d( 0.01) S 3 [core]3S( 1.74)3p( 3.83)4S( 0.01)3d( 0.04)4p( 0.02) P 4 [core]3S( 1.81)3p( 3.07)4S( 0.01)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 52.90132 1.09868 16 7 0 4 1 1 0.39 2(2) 1.90 53.05817 0.94183 16 7 0 4 1 1 0.20 3(3) 1.90 52.90132 1.09868 16 7 0 4 1 1 0.39 4(4) 1.90 53.05817 0.94183 16 7 0 4 1 1 0.20 5(1) 1.80 53.05817 0.94183 16 7 0 4 1 1 0.20 6(2) 1.80 52.90132 1.09868 16 7 0 4 1 1 0.39 7(3) 1.80 53.05817 0.94183 16 7 0 4 1 1 0.20 8(1) 1.70 53.05817 0.94183 16 7 0 4 1 1 0.20 9(2) 1.70 52.90132 1.09868 16 7 0 4 1 1 0.39 10(3) 1.70 53.05817 0.94183 16 7 0 4 1 1 0.20 11(1) 1.60 53.05817 0.94183 16 7 0 4 1 1 0.20 12(2) 1.60 52.90132 1.09868 16 7 0 4 1 1 0.39 13(3) 1.60 53.05817 0.94183 16 7 0 4 1 1 0.20 14(1) 1.50 53.06157 0.93843 16 5 0 6 0 1 0.22 15(2) 1.50 53.06157 0.93843 16 5 0 6 0 1 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 4 has been relabelled BD* NBO 71 has been relabelled BD -------------------------------------------------------- Core 31.99807 ( 99.994% of 32) Valence Lewis 19.89193 ( 90.418% of 22) ================== ============================ Total Lewis 51.89000 ( 96.093% of 54) ----------------------------------------------------- Valence non-Lewis 2.04441 ( 3.786% of 54) Rydberg non-Lewis 0.06559 ( 0.121% of 54) ================== ============================ Total non-Lewis 2.11000 ( 3.907% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99049) BD ( 1) S 1 - N 2 ( 39.56%) 0.6290* S 1 s( 15.51%)p 5.38( 83.47%)d 0.07( 1.02%) 0.0000 0.0002 0.3861 -0.0780 -0.0004 0.0001 -0.1702 0.0574 0.0001 0.8931 -0.0683 0.0000 0.0046 -0.0002 -0.0095 -0.0001 0.0009 -0.0901 -0.0448 ( 60.44%) 0.7774* N 2 s( 20.26%)p 3.92( 79.47%)d 0.01( 0.28%) 0.0000 0.4500 -0.0063 0.0019 0.1305 -0.0359 -0.8808 -0.0214 -0.0047 -0.0002 -0.0369 -0.0001 0.0003 -0.0254 -0.0277 2. (1.98551) BD ( 1) S 1 - P 4 ( 61.68%) 0.7854* S 1 s( 13.17%)p 6.55( 86.19%)d 0.05( 0.65%) 0.0000 0.0001 0.3628 -0.0055 0.0028 0.0001 0.9265 -0.0249 0.0000 0.0299 0.0449 0.0000 0.0027 0.0002 0.0193 0.0005 0.0000 0.0704 -0.0335 ( 38.32%) 0.6190* P 4 s( 8.61%)p10.46( 90.10%)d 0.15( 1.29%) 0.0000 0.0002 0.2872 -0.0601 0.0008 0.0000 -0.8990 -0.0492 0.0001 -0.2965 -0.0487 0.0000 -0.0042 -0.0004 0.0303 0.0007 0.0000 0.0985 -0.0478 3. (1.99051) BD ( 1) N 2 - S 3 ( 60.44%) 0.7774* N 2 s( 20.29%)p 3.91( 79.43%)d 0.01( 0.28%) 0.0000 0.4504 -0.0064 0.0019 0.8187 -0.0005 0.3497 0.0418 0.0043 0.0002 0.0061 0.0003 0.0000 0.0444 -0.0278 ( 39.56%) 0.6290* S 3 s( 15.55%)p 5.37( 83.43%)d 0.07( 1.02%) 0.0000 0.0002 0.3865 -0.0781 -0.0005 -0.0001 -0.8498 0.0884 -0.0001 -0.3227 -0.0132 0.0000 -0.0043 0.0002 0.0762 0.0008 0.0004 0.0492 -0.0448 4. (1.98363) BD*( 1) N 2 - P 4 ( 51.70%) 0.7191* N 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0001 -0.0057 0.0001 0.9985 -0.0258 -0.0002 0.0410 -0.0228 -0.0002 0.0000 ( 48.30%) -0.6950* P 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0002 0.0000 -0.0057 0.0004 0.0000 0.9970 -0.0700 0.0001 -0.0287 0.0161 0.0002 0.0000 5. (1.98552) BD ( 1) S 3 - P 4 ( 61.67%) 0.7853* S 3 s( 13.22%)p 6.52( 86.14%)d 0.05( 0.65%) 0.0000 -0.0001 -0.3635 0.0057 -0.0028 0.0000 -0.4600 0.0514 0.0001 0.8044 0.0022 0.0000 0.0034 0.0002 0.0543 0.0003 -0.0005 0.0490 0.0335 ( 38.33%) 0.6191* P 4 s( 8.64%)p10.42( 90.06%)d 0.15( 1.29%) 0.0000 -0.0002 -0.2877 0.0604 -0.0007 0.0001 0.2199 -0.0155 0.0000 -0.9206 -0.0677 0.0000 -0.0047 -0.0004 0.0744 0.0004 -0.0007 0.0714 0.0479 6. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99960) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99991) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99986) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99981) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) S 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99959) CR ( 2) S 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99985) CR ( 3) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99993) CR ( 4) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99996) CR ( 5) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99975) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99994) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99211) LP ( 1) S 1 s( 71.84%)p 0.39( 28.14%)d 0.00( 0.02%) 0.0000 -0.0002 0.8474 0.0164 -0.0007 0.0000 -0.3175 -0.0061 -0.0002 -0.4247 -0.0108 0.0000 -0.0033 -0.0001 -0.0067 -0.0001 -0.0002 0.0053 0.0121 23. (1.58760) LP ( 2) S 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0001 0.0000 -0.0057 -0.0002 0.0009 0.9986 0.0368 -0.0002 0.0264 0.0279 0.0001 0.0004 24. (1.97117) LP ( 1) N 2 s( 59.40%)p 0.68( 40.47%)d 0.00( 0.13%) 0.0000 0.7707 0.0044 -0.0017 -0.5552 0.0092 0.3103 -0.0052 0.0002 0.0000 0.0297 0.0001 0.0001 -0.0183 0.0080 25. (1.99206) LP ( 1) S 3 s( 71.76%)p 0.39( 28.22%)d 0.00( 0.02%) 0.0000 -0.0003 0.8469 0.0165 -0.0007 0.0002 0.1955 0.0060 0.0000 0.4938 0.0109 0.0000 0.0034 0.0001 -0.0077 -0.0001 -0.0002 0.0036 0.0121 26. (1.58639) LP ( 2) S 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0001 0.0000 -0.0058 -0.0002 0.0009 0.9986 0.0368 0.0002 -0.0100 -0.0372 -0.0002 -0.0004 27. (1.99852) LP ( 1) P 4 s( 83.35%)p 0.20( 16.63%)d 0.00( 0.02%) 0.0000 0.0000 0.9128 0.0155 -0.0003 0.0000 0.3558 -0.0096 0.0000 -0.1989 0.0053 0.0000 -0.0001 0.0000 0.0114 0.0000 0.0000 -0.0070 0.0052 28. (0.00982) RY*( 1) S 1 s( 4.60%)p 4.09( 18.82%)d16.66( 76.58%) 0.0000 0.0000 0.0038 0.2125 0.0281 0.0000 -0.0054 0.3701 0.0000 0.0240 0.2250 0.0000 0.0001 0.0023 -0.8364 -0.0039 -0.0034 0.2544 -0.0398 29. (0.00852) RY*( 2) S 1 s( 0.00%)p 1.00( 7.39%)d12.52( 92.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0016 0.0000 0.0029 -0.2719 0.0010 -0.5597 0.7828 0.0061 0.0050 30. (0.00253) RY*( 3) S 1 s( 0.00%)p 1.00( 43.29%)d 1.31( 56.71%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0037 0.0000 0.0019 0.6580 0.0049 -0.7017 -0.2732 0.0004 -0.0060 31. (0.00231) RY*( 4) S 1 s( 46.02%)p 0.63( 28.86%)d 0.55( 25.12%) 0.0000 0.0000 0.0133 0.6782 -0.0123 0.0000 0.0299 0.5140 0.0000 0.0139 0.1527 0.0000 0.0002 0.0022 0.3279 0.0003 0.0014 -0.3470 0.1526 32. (0.00033) RY*( 5) S 1 s( 1.45%)p51.00( 73.78%)d17.12( 24.77%) 0.0000 0.0000 0.0299 0.1161 -0.0096 0.0000 -0.0639 -0.4179 0.0000 0.1130 0.7392 0.0000 0.0005 0.0030 0.0908 -0.0010 -0.0053 0.2132 0.4404 33. (0.00024) RY*( 6) S 1 s( 18.23%)p 2.08( 37.89%)d 2.41( 43.89%) 0.0000 0.0000 0.0032 0.4256 -0.0329 0.0000 0.0261 -0.6103 0.0000 0.0059 -0.0757 0.0000 0.0001 -0.0021 -0.3301 -0.0022 0.0044 -0.5205 -0.2428 34. (0.00007) RY*( 7) S 1 s( 14.22%)p 0.19( 2.73%)d 5.84( 83.05%) 35. (0.00000) RY*( 8) S 1 s( 98.78%)p 0.00( 0.04%)d 0.01( 1.18%) 36. (0.00000) RY*( 9) S 1 s( 16.19%)p 2.48( 40.08%)d 2.70( 43.73%) 37. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 49.46%)d 1.02( 50.54%) 38. (0.00116) RY*( 1) N 2 s( 0.00%)p 1.00( 88.31%)d 0.13( 11.69%) 0.0000 0.0000 -0.0001 0.0004 0.0000 -0.0033 -0.0001 -0.0050 0.0082 0.9397 0.0008 0.2985 -0.1668 -0.0030 -0.0003 39. (0.00115) RY*( 2) N 2 s( 2.33%)p 4.22( 9.85%)d37.63( 87.82%) 0.0000 -0.0143 -0.0750 0.1323 0.0240 -0.2733 -0.0133 0.1518 0.0000 -0.0022 0.7974 0.0026 0.0059 -0.4904 -0.0430 40. (0.00110) RY*( 3) N 2 s( 0.00%)p 1.00( 93.46%)d 0.07( 6.54%) 0.0000 0.0000 0.0003 0.0005 -0.0315 0.4711 -0.0562 0.8417 -0.0004 0.0061 0.1348 0.0014 -0.0009 0.2173 -0.0005 41. (0.00074) RY*( 4) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0052 0.4874 0.8731 0.0036 0.0110 42. (0.00021) RY*( 5) N 2 s( 57.39%)p 0.61( 35.20%)d 0.13( 7.42%) 0.0000 0.0021 0.6741 0.3456 0.0212 0.5167 -0.0119 -0.2906 0.0000 -0.0003 0.1659 0.0016 0.0030 -0.0997 -0.1916 43. (0.00010) RY*( 6) N 2 s( 41.27%)p 1.30( 53.81%)d 0.12( 4.92%) 44. (0.00002) RY*( 7) N 2 s( 0.00%)p 1.00( 6.88%)d13.54( 93.12%) 45. (0.00003) RY*( 8) N 2 s( 2.97%)p 0.47( 1.39%)d32.21( 95.64%) 46. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 11.91%)d 7.39( 88.09%) 47. (0.00000) RY*(10) N 2 s( 96.09%)p 0.00( 0.05%)d 0.04( 3.85%) 48. (0.00985) RY*( 1) S 3 s( 4.48%)p 4.18( 18.76%)d17.12( 76.76%) 0.0000 0.0000 0.0038 0.2098 0.0281 0.0000 -0.0232 0.0020 0.0000 -0.0078 -0.4324 0.0000 -0.0001 -0.0024 -0.6054 -0.0015 -0.0049 0.6320 -0.0403 49. (0.00856) RY*( 2) S 3 s( 0.00%)p 1.00( 7.34%)d12.62( 92.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0016 0.0000 -0.0029 0.2709 -0.0053 0.9602 -0.0680 -0.0031 0.0040 50. (0.00254) RY*( 3) S 3 s( 0.00%)p 1.00( 43.41%)d 1.30( 56.59%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0038 0.0000 0.0020 0.6588 -0.0013 -0.1334 0.7403 0.0046 0.0068 51. (0.00231) RY*( 4) S 3 s( 46.01%)p 0.63( 29.02%)d 0.54( 24.97%) 0.0000 0.0000 0.0133 0.6780 -0.0122 0.0000 0.0043 0.1409 0.0000 -0.0330 -0.5189 0.0000 -0.0002 -0.0027 0.4571 0.0015 0.0004 -0.1328 0.1521 52. (0.00034) RY*( 5) S 3 s( 1.53%)p48.38( 73.80%)d16.17( 24.67%) 0.0000 0.0000 0.0300 0.1195 -0.0090 0.0000 -0.1304 -0.8485 0.0000 -0.0046 -0.0326 0.0000 -0.0004 -0.0026 -0.1510 -0.0035 -0.0038 -0.1808 0.4373 53. (0.00024) RY*( 6) S 3 s( 18.18%)p 2.09( 37.93%)d 2.41( 43.89%) 0.0000 0.0000 0.0033 0.4251 -0.0326 0.0000 0.0085 -0.2559 0.0000 -0.0254 0.5595 0.0000 -0.0001 0.0025 0.3151 0.0045 0.0003 0.5304 -0.2415 54. (0.00007) RY*( 7) S 3 s( 14.32%)p 0.18( 2.59%)d 5.80( 83.09%) 55. (0.00000) RY*( 8) S 3 s( 0.00%)p 1.00( 49.40%)d 1.02( 50.60%) 56. (0.00000) RY*( 9) S 3 s( 16.19%)p 2.47( 40.06%)d 2.70( 43.74%) 57. (0.00000) RY*(10) S 3 s( 98.77%)p 0.00( 0.05%)d 0.01( 1.18%) 58. (0.00626) RY*( 1) P 4 s( 23.54%)p 1.20( 28.26%)d 2.05( 48.20%) 0.0000 0.0000 0.0233 0.4830 0.0396 0.0000 -0.0691 0.4592 0.0000 0.0387 -0.2557 0.0000 0.0000 -0.0002 0.5908 0.0023 0.0037 -0.3646 0.0042 59. (0.00323) RY*( 2) P 4 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0023 0.0649 -0.0050 0.4270 0.9018 0.0040 0.0110 60. (0.00316) RY*( 3) P 4 s( 0.00%)p 1.00( 47.76%)d 1.09( 52.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0019 0.0000 0.0001 0.0040 0.0000 -0.0248 -0.6906 -0.0031 0.6712 -0.2681 -0.0034 0.0006 61. (0.00038) RY*( 4) P 4 s( 0.00%)p 1.00( 92.08%)d 0.09( 7.92%) 0.0000 0.0000 -0.0002 0.0007 0.0007 0.0000 -0.0637 0.4596 0.0000 -0.1146 0.8321 0.0000 -0.0008 0.0060 -0.1461 -0.0015 0.0010 -0.2405 -0.0017 62. (0.00013) RY*( 5) P 4 s( 9.64%)p 6.55( 63.09%)d 2.83( 27.27%) 0.0000 0.0000 -0.0176 0.2754 0.1421 0.0000 -0.0010 -0.6963 0.0000 0.0008 0.3821 0.0000 0.0000 0.0003 0.3429 0.0030 0.0055 -0.2137 -0.3308 63. (0.00008) RY*( 6) P 4 s( 51.34%)p 0.07( 3.49%)d 0.88( 45.17%) 64. (0.00005) RY*( 7) P 4 s( 17.41%)p 0.29( 5.00%)d 4.46( 77.59%) 65. (0.00004) RY*( 8) P 4 s( 0.00%)p 1.00( 9.91%)d 9.09( 90.09%) 66. (0.00000) RY*( 9) P 4 s( 0.00%)p 1.00( 51.93%)d 0.93( 48.07%) 67. (0.00000) RY*(10) P 4 s( 97.46%)p 0.01( 1.39%)d 0.01( 1.16%) 68. (0.01305) BD*( 1) S 1 - N 2 ( 60.44%) 0.7774* S 1 s( 15.51%)p 5.38( 83.47%)d 0.07( 1.02%) 0.0000 0.0002 0.3861 -0.0780 -0.0004 0.0001 -0.1702 0.0574 0.0001 0.8931 -0.0683 0.0000 0.0046 -0.0002 -0.0095 -0.0001 0.0009 -0.0901 -0.0448 ( 39.56%) -0.6290* N 2 s( 20.26%)p 3.92( 79.47%)d 0.01( 0.28%) 0.0000 0.4500 -0.0063 0.0019 0.1305 -0.0359 -0.8808 -0.0214 -0.0047 -0.0002 -0.0369 -0.0001 0.0003 -0.0254 -0.0277 69. (0.01732) BD*( 1) S 1 - P 4 ( 38.32%) 0.6190* S 1 s( 13.17%)p 6.55( 86.19%)d 0.05( 0.65%) 0.0000 -0.0001 -0.3628 0.0055 -0.0028 -0.0001 -0.9265 0.0249 0.0000 -0.0299 -0.0449 0.0000 -0.0027 -0.0002 -0.0193 -0.0005 0.0000 -0.0704 0.0335 ( 61.68%) -0.7854* P 4 s( 8.61%)p10.46( 90.10%)d 0.15( 1.29%) 0.0000 -0.0002 -0.2872 0.0601 -0.0008 0.0000 0.8990 0.0492 -0.0001 0.2965 0.0487 0.0000 0.0042 0.0004 -0.0303 -0.0007 0.0000 -0.0985 0.0478 70. (0.01302) BD*( 1) N 2 - S 3 ( 39.56%) 0.6290* N 2 s( 20.29%)p 3.91( 79.43%)d 0.01( 0.28%) 0.0000 -0.4504 0.0064 -0.0019 -0.8187 0.0005 -0.3497 -0.0418 -0.0043 -0.0002 -0.0061 -0.0003 0.0000 -0.0444 0.0278 ( 60.44%) -0.7774* S 3 s( 15.55%)p 5.37( 83.43%)d 0.07( 1.02%) 0.0000 -0.0002 -0.3865 0.0781 0.0005 0.0001 0.8498 -0.0884 0.0001 0.3227 0.0132 0.0000 0.0043 -0.0002 -0.0762 -0.0008 -0.0004 -0.0492 0.0448 71. (0.81205) BD ( 1) N 2 - P 4 ( 48.30%) 0.6950* N 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0001 0.0057 -0.0001 -0.9985 0.0258 0.0002 -0.0410 0.0228 0.0002 0.0000 ( 51.70%) 0.7191* P 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0002 0.0000 0.0057 -0.0004 0.0000 -0.9970 0.0700 -0.0001 0.0287 -0.0161 -0.0002 0.0000 72. (0.01740) BD*( 1) S 3 - P 4 ( 38.33%) 0.6191* S 3 s( 13.22%)p 6.52( 86.14%)d 0.05( 0.65%) 0.0000 0.0001 0.3635 -0.0057 0.0028 0.0000 0.4600 -0.0514 -0.0001 -0.8044 -0.0022 0.0000 -0.0034 -0.0002 -0.0543 -0.0003 0.0005 -0.0490 -0.0335 ( 61.67%) -0.7853* P 4 s( 8.64%)p10.42( 90.06%)d 0.15( 1.29%) 0.0000 0.0002 0.2877 -0.0604 0.0007 -0.0001 -0.2199 0.0155 0.0000 0.9206 0.0677 0.0000 0.0047 0.0004 -0.0744 -0.0004 0.0007 -0.0714 -0.0479 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - N 2 89.7 99.8 89.7 97.8 2.0 90.3 276.0 3.8 2. BD ( 1) S 1 - P 4 89.8 8.6 89.8 4.7 3.8 90.3 200.0 11.4 3. BD ( 1) N 2 - S 3 89.7 21.8 89.7 25.6 3.8 90.3 203.8 2.0 4. BD*( 1) N 2 - P 4 90.0 330.8 0.4 243.7 90.0 0.4 244.0 90.0 5. BD ( 1) S 3 - P 4 90.2 293.1 90.2 296.9 3.8 89.7 101.7 11.4 22. LP ( 1) S 1 -- -- 90.4 233.4 -- -- -- -- 23. LP ( 2) S 1 -- -- 0.4 244.1 -- -- -- -- 24. LP ( 1) N 2 -- -- 90.0 150.8 -- -- -- -- 25. LP ( 1) S 3 -- -- 89.6 68.2 -- -- -- -- 26. LP ( 2) S 3 -- -- 0.4 244.1 -- -- -- -- 71. BD ( 1) N 2 - P 4 90.0 330.8 0.4 243.7 90.0 0.4 244.0 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) S 1 - N 2 / 48. RY*( 1) S 3 2.09 1.45 0.049 2. BD ( 1) S 1 - P 4 / 48. RY*( 1) S 3 1.35 1.28 0.037 2. BD ( 1) S 1 - P 4 / 68. BD*( 1) S 1 - N 2 1.92 0.71 0.033 2. BD ( 1) S 1 - P 4 / 72. BD*( 1) S 3 - P 4 0.64 0.61 0.018 3. BD ( 1) N 2 - S 3 / 28. RY*( 1) S 1 2.08 1.45 0.049 4. BD*( 1) N 2 - P 4 / 29. RY*( 2) S 1 5.67 0.99 0.067 4. BD*( 1) N 2 - P 4 / 49. RY*( 2) S 3 5.70 0.99 0.067 4. BD*( 1) N 2 - P 4 / 71. BD ( 1) N 2 - P 4 10.68 0.03 0.019 5. BD ( 1) S 3 - P 4 / 28. RY*( 1) S 1 1.35 1.28 0.037 5. BD ( 1) S 3 - P 4 / 69. BD*( 1) S 1 - P 4 0.64 0.61 0.018 5. BD ( 1) S 3 - P 4 / 70. BD*( 1) N 2 - S 3 1.93 0.71 0.033 7. CR ( 2) S 1 / 40. RY*( 3) N 2 1.00 9.59 0.087 7. CR ( 2) S 1 / 61. RY*( 4) P 4 0.50 9.00 0.060 7. CR ( 2) S 1 / 70. BD*( 1) N 2 - S 3 0.75 8.85 0.073 11. CR ( 1) N 2 / 32. RY*( 5) S 1 0.62 14.74 0.085 11. CR ( 1) N 2 / 52. RY*( 5) S 3 0.62 14.74 0.086 13. CR ( 2) S 3 / 40. RY*( 3) N 2 1.00 9.59 0.088 13. CR ( 2) S 3 / 61. RY*( 4) P 4 0.52 9.00 0.061 13. CR ( 2) S 3 / 68. BD*( 1) S 1 - N 2 0.75 8.85 0.073 22. LP ( 1) S 1 / 40. RY*( 3) N 2 0.59 1.57 0.027 22. LP ( 1) S 1 / 58. RY*( 1) P 4 0.54 1.14 0.022 22. LP ( 1) S 1 / 70. BD*( 1) N 2 - S 3 2.21 0.84 0.039 23. LP ( 2) S 1 / 4. BD*( 1) N 2 - P 4 2.97 0.04 0.021 23. LP ( 2) S 1 / 30. RY*( 3) S 1 0.54 0.82 0.021 23. LP ( 2) S 1 / 59. RY*( 2) P 4 0.64 0.95 0.025 23. LP ( 2) S 1 / 60. RY*( 3) P 4 1.70 0.75 0.036 23. LP ( 2) S 1 / 71. BD ( 1) N 2 - P 4 183.74 0.07 0.111 24. LP ( 1) N 2 / 28. RY*( 1) S 1 2.20 1.23 0.047 24. LP ( 1) N 2 / 48. RY*( 1) S 3 2.21 1.23 0.047 24. LP ( 1) N 2 / 69. BD*( 1) S 1 - P 4 1.59 0.57 0.027 24. LP ( 1) N 2 / 72. BD*( 1) S 3 - P 4 1.61 0.57 0.027 25. LP ( 1) S 3 / 40. RY*( 3) N 2 0.59 1.57 0.027 25. LP ( 1) S 3 / 58. RY*( 1) P 4 0.55 1.14 0.022 25. LP ( 1) S 3 / 68. BD*( 1) S 1 - N 2 2.22 0.84 0.039 26. LP ( 2) S 3 / 4. BD*( 1) N 2 - P 4 2.97 0.04 0.021 26. LP ( 2) S 3 / 50. RY*( 3) S 3 0.54 0.82 0.021 26. LP ( 2) S 3 / 59. RY*( 2) P 4 1.01 0.95 0.031 26. LP ( 2) S 3 / 60. RY*( 3) P 4 1.25 0.75 0.031 26. LP ( 2) S 3 / 71. BD ( 1) N 2 - P 4 184.48 0.07 0.112 71. BD ( 1) N 2 - P 4 / 29. RY*( 2) S 1 0.89 0.97 0.041 71. BD ( 1) N 2 - P 4 / 30. RY*( 3) S 1 1.56 0.75 0.048 71. BD ( 1) N 2 - P 4 / 49. RY*( 2) S 3 0.88 0.97 0.041 71. BD ( 1) N 2 - P 4 / 50. RY*( 3) S 3 1.57 0.75 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NPS2) 1. BD ( 1) S 1 - N 2 1.99049 -0.74147 48(v) 2. BD ( 1) S 1 - P 4 1.98551 -0.56358 68(g),48(v),72(g) 3. BD ( 1) N 2 - S 3 1.99051 -0.74229 28(v) 4. BD*( 1) N 2 - P 4 1.98363 -0.24618 71(g),49(v),29(v) 5. BD ( 1) S 3 - P 4 1.98552 -0.56455 70(g),28(v),69(g) 6. CR ( 1) S 1 2.00000 -88.05798 7. CR ( 2) S 1 1.99960 -8.70686 40(v),70(v),61(v) 8. CR ( 3) S 1 1.99991 -5.97463 9. CR ( 4) S 1 1.99986 -5.97383 10. CR ( 5) S 1 1.99996 -5.97108 11. CR ( 1) N 2 1.99981 -14.27998 52(v),32(v) 12. CR ( 1) S 3 2.00000 -88.05724 13. CR ( 2) S 3 1.99959 -8.70748 40(v),68(v),61(v) 14. CR ( 3) S 3 1.99985 -5.97550 15. CR ( 4) S 3 1.99993 -5.97314 16. CR ( 5) S 3 1.99996 -5.97119 17. CR ( 1) P 4 2.00000 -76.63231 18. CR ( 2) P 4 1.99975 -6.98132 19. CR ( 3) P 4 1.99993 -4.75781 20. CR ( 4) P 4 1.99994 -4.75959 21. CR ( 5) P 4 1.99998 -4.75494 22. LP ( 1) S 1 1.99211 -0.69414 70(v),40(v),58(v) 23. LP ( 2) S 1 1.58760 -0.28719 71(v),4(v),60(v),59(v),30(g) 24. LP ( 1) N 2 1.97117 -0.52142 48(v),28(v),72(v),69(v) 25. LP ( 1) S 3 1.99206 -0.69388 68(v),40(v),58(v) 26. LP ( 2) S 3 1.58639 -0.28726 71(v),4(v),60(v),59(v),50(g) 27. LP ( 1) P 4 1.99852 -0.56450 28. RY*( 1) S 1 0.00982 0.71261 29. RY*( 2) S 1 0.00852 0.74710 30. RY*( 3) S 1 0.00253 0.53447 31. RY*( 4) S 1 0.00231 0.49781 32. RY*( 5) S 1 0.00033 0.46295 33. RY*( 6) S 1 0.00024 0.70303 34. RY*( 7) S 1 0.00007 0.84882 35. RY*( 8) S 1 0.00000 3.82301 36. RY*( 9) S 1 0.00000 0.62398 37. RY*( 10) S 1 0.00000 0.61496 38. RY*( 1) N 2 0.00116 0.82980 39. RY*( 2) N 2 0.00115 1.69146 40. RY*( 3) N 2 0.00110 0.87972 41. RY*( 4) N 2 0.00074 1.73666 42. RY*( 5) N 2 0.00021 1.32274 43. RY*( 6) N 2 0.00010 1.06768 44. RY*( 7) N 2 0.00002 2.20390 45. RY*( 8) N 2 0.00003 1.83638 46. RY*( 9) N 2 0.00000 1.64434 47. RY*( 10) N 2 0.00000 3.51988 48. RY*( 1) S 3 0.00985 0.71343 49. RY*( 2) S 3 0.00856 0.74737 50. RY*( 3) S 3 0.00254 0.53386 51. RY*( 4) S 3 0.00231 0.49685 52. RY*( 5) S 3 0.00034 0.46193 53. RY*( 6) S 3 0.00024 0.70309 54. RY*( 7) S 3 0.00007 0.85034 55. RY*( 8) S 3 0.00000 0.61521 56. RY*( 9) S 3 0.00000 0.62435 57. RY*( 10) S 3 0.00000 3.82265 58. RY*( 1) P 4 0.00626 0.44663 59. RY*( 2) P 4 0.00323 0.66102 60. RY*( 3) P 4 0.00316 0.46139 61. RY*( 4) P 4 0.00038 0.29169 62. RY*( 5) P 4 0.00013 0.45583 63. RY*( 6) P 4 0.00008 0.43378 64. RY*( 7) P 4 0.00005 0.85382 65. RY*( 8) P 4 0.00004 0.80695 66. RY*( 9) P 4 0.00000 0.53297 67. RY*( 10) P 4 0.00000 3.27892 68. BD*( 1) S 1 - N 2 0.01305 0.14709 69. BD*( 1) S 1 - P 4 0.01732 0.04622 70. BD*( 1) N 2 - S 3 0.01302 0.14772 71. BD ( 1) N 2 - P 4 0.81205 -0.21944 4(g),50(v),30(v),29(v),49(v) 72. BD*( 1) S 3 - P 4 0.01740 0.04705 ------------------------------- Total Lewis 51.89000 ( 96.0926%) Valence non-Lewis 2.04441 ( 3.7860%) Rydberg non-Lewis 0.06559 ( 0.1215%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-LAP50|SP|RB3LYP|6-31G(d,p)|N1P1S2|PAH111|17 -Oct-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivit y||Pop analysis of S2NP||0,1|S,0,-1.71487279,-1.50936044,-0.00471465|N ,0,-1.99786346,0.13589005,0.00387411|S,0,-0.44868654,0.75575635,0.0117 9925|P,0,0.38226569,-1.19356492,0.00291451||Version=EM64W-G09RevD.01|H F=-1192.4231611|RMSD=1.910e-009|Dipole=0.5110977,-0.2844092,-0.0001781 |Quadrupole=-2.0812022,2.5361742,-0.454972,1.9450485,0.0148594,0.01792 71|PG=C01 [X(N1P1S2)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 16:17:16 2013.