Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112155/Gau-8323.inp" -scrdir="/scratch/webmo-13362/112155/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8324. 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: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------------------------- C2H5O2(+1) carbonyl-protonated acetic acid Cs --------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.47669 B2 1.28854 B3 0.98056 B4 1.28854 B5 0.98056 B6 1.09187 B7 1.10073 B8 1.09187 A1 117.84217 A2 117.45034 A3 117.84217 A4 117.45034 A5 110.30656 A6 107.77945 A7 110.30656 D1 178.22254 D2 178.89168 D3 -178.22254 D4 152.63847 D5 -89.44584 D6 28.46985 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.476695 3 8 0 1.139372 0.000000 2.078490 4 1 0 1.132862 0.026990 3.058654 5 8 0 -1.139159 0.022038 2.078490 6 1 0 -1.132128 0.048898 3.058654 7 1 0 -0.909444 -0.470637 -0.378925 8 1 0 0.010137 1.048108 -0.336112 9 1 0 0.900171 -0.488140 -0.378925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476695 0.000000 3 O 2.370293 1.288537 0.000000 4 H 3.261820 1.945944 0.980557 0.000000 5 O 2.370293 1.288537 2.278638 2.474435 0.000000 6 H 3.261820 1.945944 2.474435 2.265096 0.980557 7 H 1.091866 2.119413 3.233888 4.029342 2.516820 8 H 1.100729 2.094015 2.864263 3.718551 2.864263 9 H 1.091866 2.119413 2.516820 3.483741 3.233888 6 7 8 9 6 H 0.000000 7 H 3.483741 0.000000 8 H 3.718551 1.775964 0.000000 9 H 4.029342 1.809700 1.775964 0.000000 Stoichiometry C2H5O2(1+) Framework group CS[SG(C2H),X(H4O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002776 -1.428500 0.000000 2 6 0 -0.010605 0.048174 0.000000 3 8 0 -0.002776 0.650019 1.139319 4 1 0 0.018953 1.630312 1.132548 5 8 0 -0.002776 0.650019 -1.139319 6 1 0 0.018953 1.630312 -1.132548 7 1 0 -0.480171 -1.809961 -0.904850 8 1 0 1.047148 -1.759050 0.000000 9 1 0 -0.480171 -1.809961 0.904850 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6773238 9.2541875 5.1152261 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 27 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.0120189915 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.97D-03 NBF= 43 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 43 27 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4680992. 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) = -229.387909384 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.48330 -19.48329 -10.62331 -10.41051 -1.41359 Alpha occ. eigenvalues -- -1.33518 -1.01953 -0.89447 -0.89161 -0.74639 Alpha occ. eigenvalues -- -0.73851 -0.65521 -0.64349 -0.61933 -0.61670 Alpha occ. eigenvalues -- -0.61505 Alpha virt. eigenvalues -- -0.27730 -0.19185 -0.13812 -0.06610 -0.02791 Alpha virt. eigenvalues -- -0.02720 -0.00193 0.02833 0.14140 0.29003 Alpha virt. eigenvalues -- 0.29985 0.32354 0.33146 0.39676 0.41302 Alpha virt. eigenvalues -- 0.51509 0.52029 0.57851 0.64392 0.64693 Alpha virt. eigenvalues -- 0.68672 0.69815 0.73670 0.74561 0.76088 Alpha virt. eigenvalues -- 0.86101 0.98946 1.09288 1.09422 1.13972 Alpha virt. eigenvalues -- 1.28502 1.33971 1.44512 1.46311 1.49108 Alpha virt. eigenvalues -- 1.55116 1.59826 1.69584 1.75954 1.92521 Alpha virt. eigenvalues -- 1.96091 1.99801 2.04267 2.17532 2.28780 Alpha virt. eigenvalues -- 2.32690 2.46101 2.54775 2.66511 2.72781 Alpha virt. eigenvalues -- 3.54707 3.77562 3.87129 4.18613 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.48330 -19.48329 -10.62331 -10.41051 -1.41359 1 1 C 1S 0.00000 0.00002 0.00056 0.99286 -0.01298 2 2S 0.00000 0.00017 -0.00047 0.05046 0.02289 3 2PX 0.00000 0.00005 0.00002 0.00011 0.00025 4 2PY 0.00000 0.00008 -0.00021 0.00068 0.02343 5 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00005 0.00567 -0.01792 0.00780 7 3PX 0.00000 -0.00030 -0.00010 -0.00027 -0.00054 8 3PY 0.00000 -0.00031 0.00296 -0.00177 0.00111 9 3PZ 0.00075 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00004 -0.00016 -0.00926 -0.00076 11 4YY 0.00000 -0.00006 -0.00026 -0.00921 0.00714 12 4ZZ 0.00000 -0.00004 -0.00017 -0.00924 -0.00090 13 4XY 0.00000 0.00000 0.00000 0.00001 -0.00002 14 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00002 0.99299 -0.00089 -0.11536 17 2S 0.00000 0.00068 0.04790 -0.00031 0.23026 18 2PX 0.00000 0.00000 0.00003 0.00001 0.00172 19 2PY 0.00000 0.00016 0.00143 0.00020 0.10162 20 2PZ 0.00037 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.00281 -0.00748 0.00427 0.03260 22 3PX 0.00000 0.00006 -0.00001 -0.00004 0.00008 23 3PY 0.00000 -0.00094 0.00522 -0.00325 -0.01999 24 3PZ -0.00409 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00004 -0.00954 -0.00017 -0.02145 26 4YY 0.00000 -0.00010 -0.00875 -0.00068 -0.00632 27 4ZZ 0.00000 -0.00014 -0.00779 -0.00034 0.01321 28 4XY 0.00000 -0.00001 0.00001 -0.00001 0.00024 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00021 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.70189 0.70197 -0.00003 -0.00005 -0.13609 32 2S 0.01802 0.01838 0.00052 -0.00027 0.30265 33 2PX 0.00002 0.00002 0.00000 -0.00001 0.00081 34 2PY 0.00042 0.00035 0.00014 0.00006 0.01216 35 2PZ -0.00070 -0.00067 0.00006 0.00003 -0.09955 36 3S 0.01082 0.00868 -0.00274 0.00090 0.27690 37 3PX -0.00002 -0.00003 0.00002 0.00005 0.00041 38 3PY -0.00093 -0.00024 0.00002 -0.00017 0.01202 39 3PZ -0.00069 -0.00046 0.00225 -0.00053 -0.05187 40 4XX -0.00595 -0.00572 0.00054 -0.00026 -0.00718 41 4YY -0.00596 -0.00573 0.00017 -0.00007 0.00826 42 4ZZ -0.00581 -0.00573 -0.00050 0.00001 0.00963 43 4XY 0.00000 0.00000 -0.00001 -0.00002 0.00040 44 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 45 4YZ 0.00008 0.00005 -0.00036 0.00006 0.00307 46 4 H 1S 0.00038 0.00028 0.00028 -0.00001 0.06714 47 2S -0.00080 -0.00066 -0.00006 0.00024 -0.00364 48 5 O 1S -0.70189 0.70197 -0.00003 -0.00005 -0.13609 49 2S -0.01802 0.01838 0.00052 -0.00027 0.30265 50 2PX -0.00002 0.00002 0.00000 -0.00001 0.00081 51 2PY -0.00042 0.00035 0.00014 0.00006 0.01216 52 2PZ -0.00070 0.00067 -0.00006 -0.00003 0.09955 53 3S -0.01082 0.00868 -0.00274 0.00090 0.27690 54 3PX 0.00002 -0.00003 0.00002 0.00005 0.00041 55 3PY 0.00093 -0.00024 0.00002 -0.00017 0.01202 56 3PZ -0.00069 0.00046 -0.00225 0.00053 0.05187 57 4XX 0.00595 -0.00572 0.00054 -0.00026 -0.00718 58 4YY 0.00596 -0.00573 0.00017 -0.00007 0.00826 59 4ZZ 0.00581 -0.00573 -0.00050 0.00001 0.00963 60 4XY 0.00000 0.00000 -0.00001 -0.00002 0.00040 61 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 62 4YZ 0.00008 -0.00005 0.00036 -0.00006 -0.00307 63 6 H 1S -0.00038 0.00028 0.00028 -0.00001 0.06714 64 2S 0.00080 -0.00066 -0.00006 0.00024 -0.00364 65 7 H 1S -0.00001 0.00005 -0.00018 0.00000 0.00375 66 2S 0.00021 -0.00030 0.00016 0.00259 -0.00147 67 8 H 1S 0.00000 0.00002 -0.00021 0.00002 0.00322 68 2S 0.00000 0.00018 0.00032 0.00280 0.00007 69 9 H 1S 0.00001 0.00005 -0.00018 0.00000 0.00375 70 2S -0.00021 -0.00030 0.00016 0.00259 -0.00147 6 7 8 9 10 O O O O O Eigenvalues -- -1.33518 -1.01953 -0.89447 -0.89161 -0.74639 1 1 C 1S 0.00000 -0.13529 0.00000 -0.13449 0.05090 2 2S 0.00000 0.26325 0.00000 0.25803 -0.09315 3 2PX 0.00000 0.00436 0.00000 0.00727 -0.03381 4 2PY 0.00000 0.08847 0.00000 -0.03734 0.14888 5 2PZ 0.00976 0.00000 -0.05556 0.00000 0.00000 6 3S 0.00000 0.19645 0.00000 0.29037 -0.21748 7 3PX 0.00000 0.00042 0.00000 0.00604 -0.00510 8 3PY 0.00000 -0.00045 0.00000 0.00667 0.02090 9 3PZ 0.01803 0.00000 -0.02181 0.00000 0.00000 10 4XX 0.00000 -0.00152 0.00000 0.00295 -0.00736 11 4YY 0.00000 0.00587 0.00000 -0.01026 0.00903 12 4ZZ 0.00000 -0.00157 0.00000 0.00394 -0.00298 13 4XY 0.00000 0.00021 0.00000 0.00025 -0.00110 14 4XZ -0.00065 0.00000 0.00168 0.00000 0.00000 15 4YZ 0.00368 0.00000 -0.00402 0.00000 0.00000 16 2 C 1S 0.00000 -0.12289 0.00000 0.07504 0.01105 17 2S 0.00000 0.27410 0.00000 -0.18099 -0.03106 18 2PX 0.00000 0.00147 0.00000 0.00281 -0.05662 19 2PY 0.00000 -0.15044 0.00000 -0.21193 -0.24810 20 2PZ 0.21066 0.00000 -0.33231 0.00000 0.00000 21 3S 0.00000 0.17104 0.00000 -0.11945 0.02352 22 3PX 0.00000 0.00195 0.00000 0.00066 -0.02595 23 3PY 0.00000 -0.05336 0.00000 -0.01708 -0.15296 24 3PZ -0.03417 0.00000 -0.03651 0.00000 0.00000 25 4XX 0.00000 -0.01329 0.00000 0.01321 0.00385 26 4YY 0.00000 -0.00259 0.00000 0.02272 -0.02137 27 4ZZ 0.00000 -0.00216 0.00000 -0.01678 0.01855 28 4XY 0.00000 -0.00043 0.00000 -0.00013 -0.00213 29 4XZ 0.00051 0.00000 -0.00009 0.00000 0.00000 30 4YZ 0.03203 0.00000 -0.01186 0.00000 0.00000 31 3 O 1S -0.15362 0.03976 -0.01076 -0.02675 -0.05661 32 2S 0.34167 -0.09453 0.02360 0.06264 0.12790 33 2PX 0.00105 -0.00230 0.00623 0.00617 -0.05214 34 2PY 0.02147 -0.17891 0.33389 0.19147 -0.19287 35 2PZ -0.07490 -0.06934 0.16300 0.19520 0.27650 36 3S 0.33906 -0.10784 0.05145 0.08776 0.23054 37 3PX 0.00050 -0.00194 0.00319 0.00282 -0.03073 38 3PY 0.01375 -0.07841 0.16023 0.08708 -0.10805 39 3PZ -0.03281 -0.02925 0.06036 0.08846 0.15245 40 4XX -0.00777 0.00073 -0.00191 0.00055 0.00461 41 4YY 0.01146 -0.01257 0.01986 0.02165 0.00152 42 4ZZ -0.00149 0.00768 -0.00980 -0.01736 -0.01955 43 4XY 0.00049 -0.00036 0.00065 0.00058 -0.00063 44 4XZ -0.00003 0.00012 -0.00016 -0.00019 0.00392 45 4YZ 0.00184 0.00932 -0.01139 -0.00216 0.01899 46 4 H 1S 0.08280 -0.10378 0.16962 0.11985 -0.06275 47 2S -0.01174 -0.02076 0.04712 0.04241 -0.03320 48 5 O 1S 0.15362 0.03976 0.01076 -0.02675 -0.05661 49 2S -0.34167 -0.09453 -0.02360 0.06264 0.12790 50 2PX -0.00105 -0.00230 -0.00623 0.00617 -0.05214 51 2PY -0.02147 -0.17891 -0.33389 0.19147 -0.19287 52 2PZ -0.07490 0.06934 0.16300 -0.19520 -0.27650 53 3S -0.33906 -0.10784 -0.05145 0.08776 0.23054 54 3PX -0.00050 -0.00194 -0.00319 0.00282 -0.03073 55 3PY -0.01375 -0.07841 -0.16023 0.08708 -0.10805 56 3PZ -0.03281 0.02925 0.06036 -0.08846 -0.15245 57 4XX 0.00777 0.00073 0.00191 0.00055 0.00461 58 4YY -0.01146 -0.01257 -0.01986 0.02165 0.00152 59 4ZZ 0.00149 0.00768 0.00980 -0.01736 -0.01955 60 4XY -0.00049 -0.00036 -0.00065 0.00058 -0.00063 61 4XZ -0.00003 -0.00012 -0.00016 0.00019 -0.00392 62 4YZ 0.00184 -0.00932 -0.01139 0.00216 -0.01899 63 6 H 1S -0.08280 -0.10378 -0.16962 0.11985 -0.06275 64 2S 0.01174 -0.02076 -0.04712 0.04241 -0.03320 65 7 H 1S -0.00103 0.06925 0.01861 0.09505 -0.05847 66 2S 0.00294 0.00054 0.00419 0.02272 -0.00979 67 8 H 1S 0.00000 0.07235 0.00000 0.09929 -0.08344 68 2S 0.00000 0.00457 0.00000 0.02005 -0.03490 69 9 H 1S 0.00103 0.06925 -0.01861 0.09505 -0.05847 70 2S -0.00294 0.00054 -0.00419 0.02272 -0.00979 11 12 13 14 15 O O O O O Eigenvalues -- -0.73851 -0.65521 -0.64349 -0.61933 -0.61670 1 1 C 1S 0.01183 0.01712 0.00000 0.00000 0.00000 2 2S -0.02203 -0.03173 0.00000 0.00000 0.00000 3 2PX 0.14385 -0.00073 0.00000 0.00000 0.00000 4 2PY 0.03274 0.37812 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.20255 -0.16536 0.39136 6 3S -0.04790 -0.01912 0.00000 0.00000 0.00000 7 3PX 0.05391 -0.01010 0.00000 0.00000 0.00000 8 3PY 0.00534 0.14829 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.08861 -0.05835 0.20506 10 4XX 0.00449 -0.01144 0.00000 0.00000 0.00000 11 4YY 0.00165 0.02097 0.00000 0.00000 0.00000 12 4ZZ -0.00602 -0.01627 0.00000 0.00000 0.00000 13 4XY 0.00649 -0.00005 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00858 0.00944 -0.01610 15 4YZ 0.00000 0.00000 -0.00569 0.00384 -0.00885 16 2 C 1S 0.00049 -0.07524 0.00000 0.00000 0.00000 17 2S -0.00316 0.18614 0.00000 0.00000 0.00000 18 2PX 0.34630 -0.00965 0.00000 0.00000 0.00000 19 2PY -0.04243 -0.31473 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.15504 -0.02878 0.05357 21 3S 0.01630 0.18553 0.00000 0.00000 0.00000 22 3PX 0.14727 -0.00067 0.00000 0.00000 0.00000 23 3PY -0.02583 -0.04802 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.06697 -0.01864 0.00830 25 4XX 0.00130 0.00161 0.00000 0.00000 0.00000 26 4YY -0.00413 0.01957 0.00000 0.00000 0.00000 27 4ZZ 0.00262 -0.03952 0.00000 0.00000 0.00000 28 4XY 0.01369 -0.00067 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00256 0.03909 0.01638 30 4YZ 0.00000 0.00000 -0.03970 -0.00027 -0.00554 31 3 O 1S -0.00777 0.04431 -0.02940 -0.01299 0.02702 32 2S 0.01875 -0.10361 0.07207 0.02870 -0.06378 33 2PX 0.33424 -0.00556 -0.01945 0.43391 0.19822 34 2PY -0.03486 0.21380 -0.15138 -0.07329 0.12908 35 2PZ 0.04100 -0.03854 0.38541 0.07730 -0.13660 36 3S 0.02820 -0.19441 0.07104 0.06169 -0.11114 37 3PX 0.20307 -0.00507 -0.01367 0.30392 0.13737 38 3PY -0.01809 0.11998 -0.09400 -0.04854 0.07893 39 3PZ 0.02453 -0.03805 0.24891 0.04790 -0.08917 40 4XX 0.00158 -0.00259 0.00837 0.00192 -0.00362 41 4YY 0.00041 0.01787 0.00467 -0.00329 0.00571 42 4ZZ -0.00257 0.00193 -0.01340 -0.00383 0.00567 43 4XY 0.00327 0.00029 -0.00038 0.00811 0.00415 44 4XZ -0.02383 0.00058 0.00114 -0.01925 -0.00898 45 4YZ 0.00312 -0.00296 0.01590 0.00503 -0.00835 46 4 H 1S -0.00914 0.11297 -0.05912 -0.03024 0.06412 47 2S -0.00545 0.08722 -0.01144 -0.01408 0.03425 48 5 O 1S -0.00777 0.04431 0.02940 0.01299 -0.02702 49 2S 0.01875 -0.10361 -0.07207 -0.02870 0.06378 50 2PX 0.33424 -0.00556 0.01945 -0.43391 -0.19822 51 2PY -0.03486 0.21380 0.15138 0.07329 -0.12908 52 2PZ -0.04100 0.03854 0.38541 0.07730 -0.13660 53 3S 0.02820 -0.19441 -0.07104 -0.06169 0.11114 54 3PX 0.20307 -0.00507 0.01367 -0.30392 -0.13737 55 3PY -0.01809 0.11998 0.09400 0.04854 -0.07893 56 3PZ -0.02453 0.03805 0.24891 0.04790 -0.08917 57 4XX 0.00158 -0.00259 -0.00837 -0.00192 0.00362 58 4YY 0.00041 0.01787 -0.00467 0.00329 -0.00571 59 4ZZ -0.00257 0.00193 0.01340 0.00383 -0.00567 60 4XY 0.00327 0.00029 0.00038 -0.00811 -0.00415 61 4XZ 0.02383 -0.00058 0.00114 -0.01925 -0.00898 62 4YZ -0.00312 0.00296 0.01590 0.00503 -0.00835 63 6 H 1S -0.00914 0.11297 0.05912 0.03024 -0.06412 64 2S -0.00545 0.08722 0.01144 0.01408 -0.03425 65 7 H 1S -0.04746 -0.10096 -0.10308 0.08549 -0.19613 66 2S -0.02122 -0.07630 -0.07241 0.06842 -0.11089 67 8 H 1S 0.05497 -0.08862 0.00000 0.00000 0.00000 68 2S 0.03291 -0.05682 0.00000 0.00000 0.00000 69 9 H 1S -0.04746 -0.10096 0.10308 -0.08549 0.19613 70 2S -0.02122 -0.07630 0.07241 -0.06842 0.11089 16 17 18 19 20 O V V V V Eigenvalues -- -0.61505 -0.27730 -0.19185 -0.13812 -0.06610 1 1 C 1S 0.00502 -0.00122 0.03381 0.00000 -0.13067 2 2S -0.01074 0.00396 -0.07174 0.00000 0.19915 3 2PX 0.43789 -0.05579 0.00811 0.00000 0.11203 4 2PY 0.00339 0.00704 -0.09695 0.00000 -0.10620 5 2PZ 0.00000 0.00000 0.00000 0.01951 0.00000 6 3S -0.01937 0.00669 -0.28612 0.00000 2.00263 7 3PX 0.23371 0.02219 0.02174 0.00000 0.40133 8 3PY 0.00192 0.01570 -0.04222 0.00000 -0.39032 9 3PZ 0.00000 0.00000 0.00000 0.15492 0.00000 10 4XX 0.02133 -0.00989 -0.00078 0.00000 -0.01733 11 4YY -0.00171 0.00145 0.00133 0.00000 0.00262 12 4ZZ -0.01920 0.00865 0.00332 0.00000 -0.00153 13 4XY -0.00747 0.03327 -0.00031 0.00000 0.00022 14 4XZ 0.00000 0.00000 0.00000 0.00741 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02378 0.00000 16 2 C 1S 0.00190 0.00177 -0.02081 0.00000 0.05274 17 2S -0.00704 -0.00083 0.00914 0.00000 0.02207 18 2PX -0.01590 0.62510 -0.00249 0.00000 -0.02811 19 2PY 0.00804 -0.00735 0.01936 0.00000 -0.10363 20 2PZ 0.00000 0.00000 0.00000 0.24106 0.00000 21 3S 0.01788 -0.03193 0.17726 0.00000 -1.14304 22 3PX -0.01272 0.49798 -0.00502 0.00000 -0.11126 23 3PY 0.00251 -0.00082 0.04643 0.00000 -0.29066 24 3PZ 0.00000 0.00000 0.00000 0.27797 0.00000 25 4XX 0.00098 -0.00148 0.00500 0.00000 -0.01863 26 4YY -0.00135 0.00115 -0.02530 0.00000 0.01204 27 4ZZ 0.00094 0.00097 0.00373 0.00000 0.02203 28 4XY -0.02539 -0.01071 -0.00057 0.00000 -0.00562 29 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03706 0.00000 31 3 O 1S -0.00209 -0.00013 0.05745 0.07456 -0.02506 32 2S 0.00858 -0.00121 -0.10088 -0.13107 0.05159 33 2PX -0.18160 -0.30763 -0.00447 -0.01001 0.01438 34 2PY -0.00680 0.00630 -0.24358 -0.16144 -0.10648 35 2PZ 0.00726 -0.00408 0.04999 0.04037 -0.09660 36 3S -0.00135 0.00641 -0.64892 -0.84526 0.34433 37 3PX -0.12731 -0.30289 -0.00550 -0.00827 0.01980 38 3PY 0.00224 0.00304 -0.36218 -0.25740 -0.16240 39 3PZ 0.01037 -0.00580 0.04815 0.08280 -0.28021 40 4XX 0.00172 -0.00175 0.02276 0.01848 -0.01392 41 4YY 0.00072 0.00058 0.01213 0.03320 0.00139 42 4ZZ 0.00072 -0.00028 0.01646 0.01811 0.00368 43 4XY -0.00581 -0.02202 -0.00020 -0.00073 -0.00056 44 4XZ 0.00961 -0.01090 0.00011 0.00070 0.00187 45 4YZ -0.00001 -0.00045 0.00616 0.01974 0.00465 46 4 H 1S -0.00577 0.00009 0.12292 0.19423 0.02785 47 2S -0.00685 0.00159 0.90920 0.99715 0.22597 48 5 O 1S -0.00209 -0.00013 0.05745 -0.07456 -0.02506 49 2S 0.00858 -0.00121 -0.10088 0.13107 0.05159 50 2PX -0.18160 -0.30763 -0.00447 0.01001 0.01438 51 2PY -0.00680 0.00630 -0.24358 0.16144 -0.10648 52 2PZ -0.00726 0.00408 -0.04999 0.04037 0.09660 53 3S -0.00135 0.00641 -0.64892 0.84526 0.34433 54 3PX -0.12731 -0.30289 -0.00550 0.00827 0.01980 55 3PY 0.00224 0.00304 -0.36218 0.25740 -0.16240 56 3PZ -0.01037 0.00580 -0.04815 0.08280 0.28021 57 4XX 0.00172 -0.00175 0.02276 -0.01848 -0.01392 58 4YY 0.00072 0.00058 0.01213 -0.03320 0.00139 59 4ZZ 0.00072 -0.00028 0.01646 -0.01811 0.00368 60 4XY -0.00581 -0.02202 -0.00020 0.00073 -0.00056 61 4XZ -0.00961 0.01090 -0.00011 0.00070 -0.00187 62 4YZ 0.00001 0.00045 -0.00616 0.01974 -0.00465 63 6 H 1S -0.00577 0.00009 0.12292 -0.19423 0.02785 64 2S -0.00685 0.00159 0.90920 -0.99715 0.22597 65 7 H 1S -0.12576 0.06206 0.00792 0.07176 -0.02499 66 2S -0.07732 0.12338 0.12039 0.25289 -0.75783 67 8 H 1S 0.26094 -0.12644 -0.00001 0.00000 -0.07068 68 2S 0.16753 -0.25081 0.09044 0.00000 -1.39603 69 9 H 1S -0.12576 0.06206 0.00792 -0.07176 -0.02499 70 2S -0.07732 0.12338 0.12039 -0.25289 -0.75783 21 22 23 24 25 V V V V V Eigenvalues -- -0.02791 -0.02720 -0.00193 0.02833 0.14140 1 1 C 1S 0.00000 -0.02633 0.02966 -0.10418 0.00000 2 2S 0.00000 0.07434 -0.02544 0.07017 0.00000 3 2PX 0.00000 -0.27292 0.32641 0.01609 0.00000 4 2PY 0.00000 -0.25097 -0.18062 0.17398 0.00000 5 2PZ 0.38491 0.00000 0.00000 0.00000 -0.20879 6 3S 0.00000 0.38386 -0.41506 2.32759 0.00000 7 3PX 0.00000 -0.90432 0.92330 0.04535 0.00000 8 3PY 0.00000 -0.85044 -0.66550 1.61274 0.00000 9 3PZ 1.24408 0.00000 0.00000 0.00000 -1.12727 10 4XX 0.00000 0.01201 -0.01269 0.01167 0.00000 11 4YY 0.00000 0.00897 0.01455 -0.04511 0.00000 12 4ZZ 0.00000 -0.02491 0.00081 0.01087 0.00000 13 4XY 0.00000 -0.00407 0.00762 0.00186 0.00000 14 4XZ 0.02237 0.00000 0.00000 0.00000 0.00306 15 4YZ 0.02595 0.00000 0.00000 0.00000 0.06038 16 2 C 1S 0.00000 -0.09762 -0.12399 0.04252 0.00000 17 2S 0.00000 0.15440 0.22324 -0.18002 0.00000 18 2PX 0.00000 0.08628 -0.06364 -0.00153 0.00000 19 2PY 0.00000 0.06817 0.07308 0.50640 0.00000 20 2PZ 0.11563 0.00000 0.00000 0.00000 0.49860 21 3S 0.00000 1.72703 2.02865 -0.86730 0.00000 22 3PX 0.00000 0.26364 -0.23765 -0.01312 0.00000 23 3PY 0.00000 0.00496 0.09608 2.09228 0.00000 24 3PZ 0.01789 0.00000 0.00000 0.00000 2.56047 25 4XX 0.00000 0.02820 0.02932 0.00780 0.00000 26 4YY 0.00000 -0.00709 -0.00054 0.02972 0.00000 27 4ZZ 0.00000 -0.03135 -0.03543 -0.03512 0.00000 28 4XY 0.00000 0.01467 -0.01912 -0.00085 0.00000 29 4XZ 0.00678 0.00000 0.00000 0.00000 -0.00394 30 4YZ -0.04003 0.00000 0.00000 0.00000 -0.03532 31 3 O 1S -0.00109 0.03088 0.04251 0.02495 0.06424 32 2S -0.01615 -0.03971 -0.09936 -0.04666 -0.08987 33 2PX -0.03017 -0.04801 0.04651 0.00581 0.02567 34 2PY 0.13100 0.03798 0.12070 -0.00432 0.26573 35 2PZ 0.06700 0.18650 0.20341 0.15514 0.11226 36 3S 0.12376 -0.47319 -0.51391 -0.48868 -1.27540 37 3PX 0.00036 -0.06328 0.05975 0.00538 0.00469 38 3PY 0.17716 0.16250 0.23437 -0.11638 0.66609 39 3PZ 0.04632 0.32221 0.39897 0.39454 0.51495 40 4XX -0.00979 0.02490 0.01268 0.01689 0.01615 41 4YY 0.00692 -0.00149 -0.00394 -0.01954 0.04629 42 4ZZ -0.00515 0.01654 0.00585 0.01572 0.00502 43 4XY -0.00629 -0.00220 0.00064 -0.00104 0.00543 44 4XZ 0.00138 -0.00366 0.00422 0.00042 -0.00058 45 4YZ 0.00601 0.01108 0.00664 -0.01898 0.00333 46 4 H 1S -0.02116 -0.04219 -0.03812 -0.09650 0.02571 47 2S -0.37311 -0.07610 -0.20591 -0.11495 -0.64251 48 5 O 1S 0.00109 0.03088 0.04251 0.02495 -0.06424 49 2S 0.01615 -0.03971 -0.09936 -0.04666 0.08987 50 2PX 0.03017 -0.04801 0.04651 0.00581 -0.02567 51 2PY -0.13100 0.03798 0.12070 -0.00432 -0.26573 52 2PZ 0.06700 -0.18650 -0.20341 -0.15514 0.11226 53 3S -0.12376 -0.47319 -0.51391 -0.48868 1.27540 54 3PX -0.00036 -0.06328 0.05975 0.00538 -0.00469 55 3PY -0.17716 0.16250 0.23437 -0.11638 -0.66609 56 3PZ 0.04632 -0.32221 -0.39897 -0.39454 0.51495 57 4XX 0.00979 0.02490 0.01268 0.01689 -0.01615 58 4YY -0.00692 -0.00149 -0.00394 -0.01954 -0.04629 59 4ZZ 0.00515 0.01654 0.00585 0.01572 -0.00502 60 4XY 0.00629 -0.00220 0.00064 -0.00104 -0.00543 61 4XZ 0.00138 0.00366 -0.00422 -0.00042 -0.00058 62 4YZ 0.00601 -0.01108 -0.00664 0.01898 0.00333 63 6 H 1S 0.02116 -0.04219 -0.03812 -0.09650 -0.02571 64 2S 0.37311 -0.07610 -0.20591 -0.11495 0.64251 65 7 H 1S 0.12903 -0.07741 0.02499 0.02921 0.09663 66 2S 1.40691 -1.07729 0.47007 -0.12134 -0.75886 67 8 H 1S 0.00000 0.05385 -0.11505 0.02501 0.00000 68 2S 0.00000 0.61586 -1.29925 -0.24730 0.00000 69 9 H 1S -0.12903 -0.07741 0.02499 0.02921 -0.09663 70 2S -1.40691 -1.07729 0.47007 -0.12134 0.75886 26 27 28 29 30 V V V V V Eigenvalues -- 0.29003 0.29985 0.32354 0.33146 0.39676 1 1 C 1S 0.00018 0.00310 0.00000 0.00999 0.00197 2 2S 0.02113 -0.17203 0.00000 -0.29226 -0.03923 3 2PX -0.26591 0.01201 0.00000 0.02194 -0.74961 4 2PY 0.00145 -0.34328 0.00000 -0.84520 -0.00784 5 2PZ 0.00000 0.00000 -0.14363 0.00000 0.00000 6 3S -0.04669 1.26355 0.00000 0.21490 0.40086 7 3PX 0.34595 0.01043 0.00000 -0.01401 1.82560 8 3PY 0.01931 0.68389 0.00000 1.19101 0.24618 9 3PZ 0.00000 0.00000 0.02125 0.00000 0.00000 10 4XX -0.04137 -0.02696 0.00000 0.00375 -0.10073 11 4YY 0.00345 0.04015 0.00000 -0.04717 0.02205 12 4ZZ 0.04419 -0.01896 0.00000 0.01222 0.08368 13 4XY 0.01303 0.00309 0.00000 0.00165 0.01530 14 4XZ 0.00000 0.00000 0.03605 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00440 0.00000 0.00000 16 2 C 1S -0.00801 0.02725 0.00000 -0.05127 -0.00532 17 2S 0.12640 -0.84078 0.00000 0.15422 0.15719 18 2PX -0.87622 -0.08698 0.00000 0.02740 0.35994 19 2PY 0.06020 -0.79513 0.00000 0.17300 -0.07933 20 2PZ 0.00000 0.00000 -0.91545 0.00000 0.00000 21 3S -0.24638 1.02605 0.00000 -0.77763 -0.65357 22 3PX 1.08349 0.11245 0.00000 -0.03373 -1.06702 23 3PY -0.12366 2.11253 0.00000 -0.45711 0.35858 24 3PZ 0.00000 0.00000 1.85157 0.00000 0.00000 25 4XX 0.00329 -0.01972 0.00000 0.06238 0.00165 26 4YY 0.01001 -0.09888 0.00000 -0.15494 0.01423 27 4ZZ -0.00937 0.05652 0.00000 0.01013 -0.01298 28 4XY -0.02332 -0.00458 0.00000 0.00031 -0.01826 29 4XZ 0.00000 0.00000 0.00447 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.10557 0.00000 0.00000 31 3 O 1S 0.00020 -0.00365 -0.00371 0.01537 -0.00232 32 2S -0.03066 0.08329 0.00580 -0.11664 -0.06949 33 2PX -0.14297 -0.01120 -0.01140 0.00492 0.13651 34 2PY 0.02079 0.02168 -0.03627 0.07368 0.05108 35 2PZ 0.02232 -0.12757 -0.24047 -0.04727 0.02839 36 3S 0.11438 -0.68804 -0.66645 0.28491 0.18132 37 3PX -0.07177 -0.00557 0.01143 -0.00298 0.07829 38 3PY -0.02011 -0.12339 0.17963 0.00947 -0.12444 39 3PZ -0.03615 0.28286 0.08030 -0.06560 -0.04674 40 4XX -0.01658 0.08105 0.03864 -0.04080 -0.03325 41 4YY -0.00898 0.03450 -0.03075 0.03276 -0.01645 42 4ZZ 0.00268 -0.09066 -0.07257 -0.03433 -0.01543 43 4XY 0.01708 0.00016 -0.00241 0.00122 -0.03713 44 4XZ 0.04309 0.00299 -0.00147 -0.00104 0.00202 45 4YZ 0.00803 -0.06203 -0.11160 0.04566 0.00295 46 4 H 1S 0.00993 -0.03972 -0.03240 0.26476 0.00935 47 2S 0.01690 -0.31468 -0.07964 -0.13571 -0.01565 48 5 O 1S 0.00020 -0.00365 0.00371 0.01537 -0.00232 49 2S -0.03066 0.08329 -0.00580 -0.11664 -0.06949 50 2PX -0.14297 -0.01120 0.01140 0.00492 0.13651 51 2PY 0.02079 0.02168 0.03627 0.07368 0.05108 52 2PZ -0.02232 0.12757 -0.24047 0.04727 -0.02839 53 3S 0.11438 -0.68804 0.66645 0.28491 0.18132 54 3PX -0.07177 -0.00557 -0.01143 -0.00298 0.07829 55 3PY -0.02011 -0.12339 -0.17963 0.00947 -0.12444 56 3PZ 0.03615 -0.28286 0.08030 0.06560 0.04674 57 4XX -0.01658 0.08105 -0.03864 -0.04080 -0.03325 58 4YY -0.00898 0.03450 0.03075 0.03276 -0.01645 59 4ZZ 0.00268 -0.09066 0.07257 -0.03433 -0.01543 60 4XY 0.01708 0.00016 0.00241 0.00122 -0.03713 61 4XZ -0.04309 -0.00299 -0.00147 0.00104 -0.00202 62 4YZ -0.00803 0.06203 -0.11160 -0.04566 -0.00295 63 6 H 1S 0.00993 -0.03972 0.03240 0.26476 0.00935 64 2S 0.01690 -0.31468 0.07964 -0.13571 -0.01565 65 7 H 1S 0.13004 -0.01839 0.14770 0.10195 0.18937 66 2S 0.03897 -0.02933 0.07714 0.01232 0.20206 67 8 H 1S -0.22950 -0.07528 0.00000 0.09064 -0.35833 68 2S -0.08962 -0.04369 0.00000 0.01502 -0.39729 69 9 H 1S 0.13004 -0.01839 -0.14770 0.10195 0.18937 70 2S 0.03897 -0.02933 -0.07714 0.01232 0.20206 31 32 33 34 35 V V V V V Eigenvalues -- 0.41302 0.51509 0.52029 0.57851 0.64392 1 1 C 1S 0.00000 -0.03387 0.00000 -0.03883 0.00360 2 2S 0.00000 0.18356 0.00000 -0.03575 0.05594 3 2PX 0.00000 -0.06282 0.00000 -0.01215 0.68731 4 2PY 0.00000 0.07464 0.00000 0.28678 -0.01884 5 2PZ -0.80964 0.00000 -0.19944 0.00000 0.00000 6 3S 0.00000 -1.40008 0.00000 -0.07639 -0.80138 7 3PX 0.00000 0.22604 0.00000 0.12677 -1.11012 8 3PY 0.00000 -1.31249 0.00000 -0.87188 -0.36489 9 3PZ 2.55195 0.00000 0.75276 0.00000 0.00000 10 4XX 0.00000 0.01616 0.00000 -0.00804 -0.10328 11 4YY 0.00000 -0.07520 0.00000 -0.05189 -0.02607 12 4ZZ 0.00000 0.02548 0.00000 0.00716 0.13005 13 4XY 0.00000 0.00560 0.00000 0.01352 0.13864 14 4XZ 0.10797 0.00000 0.03869 0.00000 0.00000 15 4YZ 0.00703 0.00000 -0.02482 0.00000 0.00000 16 2 C 1S 0.00000 0.02318 0.00000 -0.01529 -0.01186 17 2S 0.00000 -0.84323 0.00000 -0.76339 -0.25189 18 2PX 0.00000 0.01173 0.00000 0.00758 0.01285 19 2PY 0.00000 0.49819 0.00000 0.29225 0.10624 20 2PZ 0.10526 0.00000 0.26709 0.00000 0.00000 21 3S 0.00000 3.15712 0.00000 1.76764 0.57232 22 3PX 0.00000 -0.07759 0.00000 -0.05599 0.14625 23 3PY 0.00000 -1.51767 0.00000 -0.51095 -0.91497 24 3PZ -2.50583 0.00000 -0.59694 0.00000 0.00000 25 4XX 0.00000 -0.04735 0.00000 -0.01634 0.02284 26 4YY 0.00000 0.01156 0.00000 -0.05551 -0.04602 27 4ZZ 0.00000 0.06628 0.00000 -0.00657 -0.05397 28 4XY 0.00000 -0.00679 0.00000 -0.01604 -0.11010 29 4XZ 0.01438 0.00000 0.00897 0.00000 0.00000 30 4YZ -0.05672 0.00000 0.12537 0.00000 0.00000 31 3 O 1S -0.02021 0.00468 -0.00759 0.01346 -0.00411 32 2S -0.06112 -0.06013 -0.02061 -0.20060 0.22684 33 2PX -0.08783 -0.00069 -0.05590 -0.00712 0.16293 34 2PY 0.02017 0.15268 0.29737 -0.33790 0.02769 35 2PZ 0.07797 -0.43261 -0.24057 0.16054 0.10655 36 3S 1.24609 -0.24873 0.12609 0.16780 -0.29489 37 3PX 0.06704 0.01990 0.06056 0.01885 -0.19059 38 3PY -0.46521 0.20012 -0.07212 0.25961 0.03010 39 3PZ -0.37511 0.58394 0.39508 -0.12636 -0.26455 40 4XX -0.07420 0.02814 0.02022 -0.06477 0.08797 41 4YY 0.03727 -0.07473 -0.14005 0.05318 0.03372 42 4ZZ -0.01779 -0.07185 0.03550 -0.09045 0.07491 43 4XY -0.00969 -0.00543 -0.00985 -0.00019 -0.00837 44 4XZ 0.00184 0.00254 0.00149 0.00397 0.01718 45 4YZ 0.02749 -0.01610 0.01854 -0.03597 0.02540 46 4 H 1S 0.20199 -0.14246 -0.63847 0.60035 -0.13322 47 2S 0.02369 0.16363 0.66520 -0.65989 0.29485 48 5 O 1S 0.02021 0.00468 0.00759 0.01346 -0.00411 49 2S 0.06112 -0.06013 0.02061 -0.20060 0.22684 50 2PX 0.08783 -0.00069 0.05590 -0.00712 0.16293 51 2PY -0.02017 0.15268 -0.29737 -0.33790 0.02769 52 2PZ 0.07797 0.43261 -0.24057 -0.16054 -0.10655 53 3S -1.24609 -0.24873 -0.12609 0.16780 -0.29489 54 3PX -0.06704 0.01990 -0.06056 0.01885 -0.19059 55 3PY 0.46521 0.20012 0.07212 0.25961 0.03010 56 3PZ -0.37511 -0.58394 0.39508 0.12636 0.26455 57 4XX 0.07420 0.02814 -0.02022 -0.06477 0.08797 58 4YY -0.03727 -0.07473 0.14005 0.05318 0.03372 59 4ZZ 0.01779 -0.07185 -0.03550 -0.09045 0.07491 60 4XY 0.00969 -0.00543 0.00985 -0.00019 -0.00837 61 4XZ 0.00184 -0.00254 0.00149 -0.00397 -0.01718 62 4YZ 0.02749 0.01610 0.01854 0.03597 -0.02540 63 6 H 1S -0.20199 -0.14246 0.63847 0.60035 -0.13322 64 2S -0.02369 0.16363 -0.66520 -0.65989 0.29485 65 7 H 1S 0.28560 -0.17994 0.04344 -0.11483 0.37076 66 2S 0.74197 -0.10378 0.31482 -0.19151 -0.72076 67 8 H 1S 0.00000 -0.24920 0.00000 -0.22060 -0.73271 68 2S 0.00000 -0.22132 0.00000 -0.19967 1.47035 69 9 H 1S -0.28560 -0.17994 -0.04344 -0.11483 0.37076 70 2S -0.74197 -0.10378 -0.31482 -0.19151 -0.72076 36 37 38 39 40 V V V V V Eigenvalues -- 0.64693 0.68672 0.69815 0.73670 0.74561 1 1 C 1S 0.00000 0.03938 0.00000 0.04699 0.01194 2 2S 0.00000 0.23528 0.00000 -1.03758 -0.16189 3 2PX 0.00000 0.19679 0.00000 -0.07112 -0.23191 4 2PY 0.00000 0.11540 0.00000 0.41328 0.06221 5 2PZ -0.16277 0.00000 -0.66600 0.00000 0.00000 6 3S 0.00000 0.00590 0.00000 1.44332 -0.30562 7 3PX 0.00000 -0.46380 0.00000 0.31807 0.03308 8 3PY 0.00000 0.39762 0.00000 -1.11417 -0.55108 9 3PZ -0.24432 0.00000 0.95644 0.00000 0.00000 10 4XX 0.00000 -0.00224 0.00000 0.01956 0.11105 11 4YY 0.00000 0.02547 0.00000 -0.17537 -0.05722 12 4ZZ 0.00000 0.03557 0.00000 0.02951 -0.07541 13 4XY 0.00000 0.05118 0.00000 -0.00573 0.01263 14 4XZ -0.07830 0.00000 -0.16415 0.00000 0.00000 15 4YZ -0.04333 0.00000 -0.12139 0.00000 0.00000 16 2 C 1S 0.00000 0.04277 0.00000 -0.02529 -0.01743 17 2S 0.00000 0.47156 0.00000 -0.46007 -0.32389 18 2PX 0.00000 -0.03852 0.00000 0.06671 -0.25254 19 2PY 0.00000 -0.21120 0.00000 0.10306 0.10192 20 2PZ 0.01363 0.00000 0.08566 0.00000 0.00000 21 3S 0.00000 0.51425 0.00000 1.64187 1.08127 22 3PX 0.00000 0.25811 0.00000 -0.33330 1.04887 23 3PY 0.00000 1.45528 0.00000 -0.71696 -0.75462 24 3PZ 0.73618 0.00000 0.50248 0.00000 0.00000 25 4XX 0.00000 -0.05257 0.00000 0.05375 0.03511 26 4YY 0.00000 0.05171 0.00000 -0.11023 -0.05671 27 4ZZ 0.00000 0.23691 0.00000 0.01035 -0.02580 28 4XY 0.00000 -0.03230 0.00000 -0.00313 0.01379 29 4XZ -0.03157 0.00000 0.01528 0.00000 0.00000 30 4YZ 0.03237 0.00000 0.10271 0.00000 0.00000 31 3 O 1S 0.00920 0.01172 0.01137 0.00644 0.00458 32 2S -0.08400 -0.24295 -0.20307 0.13131 0.15100 33 2PX -0.60573 0.14145 0.25588 -0.17195 0.55566 34 2PY -0.04385 -0.30115 -0.07065 0.01369 -0.00171 35 2PZ -0.00503 -0.34296 -0.10359 -0.01860 0.05109 36 3S -0.18107 0.01728 0.09584 -0.42194 -0.34480 37 3PX 0.72406 -0.21022 -0.32356 0.28233 -0.93444 38 3PY 0.21391 0.50537 0.30812 0.15226 0.11522 39 3PZ 0.12928 0.92546 0.32110 0.05353 -0.10101 40 4XX -0.00637 -0.06964 -0.05151 0.09402 0.07408 41 4YY -0.01032 -0.06893 -0.02821 0.02994 0.04108 42 4ZZ -0.03541 -0.12516 -0.07197 0.00551 0.03492 43 4XY 0.00503 -0.00797 -0.02100 0.00855 -0.06220 44 4XZ 0.02238 0.00147 -0.01045 0.01222 -0.03053 45 4YZ -0.00621 0.00005 -0.00665 0.03390 0.01364 46 4 H 1S 0.06334 0.15258 0.10740 -0.07947 -0.06116 47 2S -0.24792 -0.66518 -0.41514 0.10286 0.14115 48 5 O 1S -0.00920 0.01172 -0.01137 0.00644 0.00458 49 2S 0.08400 -0.24295 0.20307 0.13131 0.15100 50 2PX 0.60573 0.14145 -0.25588 -0.17195 0.55566 51 2PY 0.04385 -0.30115 0.07065 0.01369 -0.00171 52 2PZ -0.00503 0.34296 -0.10359 0.01860 -0.05109 53 3S 0.18107 0.01728 -0.09584 -0.42194 -0.34480 54 3PX -0.72406 -0.21022 0.32356 0.28233 -0.93444 55 3PY -0.21391 0.50537 -0.30812 0.15226 0.11522 56 3PZ 0.12928 -0.92546 0.32110 -0.05353 0.10101 57 4XX 0.00637 -0.06964 0.05151 0.09402 0.07408 58 4YY 0.01032 -0.06893 0.02821 0.02994 0.04108 59 4ZZ 0.03541 -0.12516 0.07197 0.00551 0.03492 60 4XY -0.00503 -0.00797 0.02100 0.00855 -0.06220 61 4XZ 0.02238 -0.00147 -0.01045 -0.01222 0.03053 62 4YZ -0.00621 -0.00005 -0.00665 -0.03390 -0.01364 63 6 H 1S -0.06334 0.15258 -0.10740 -0.07947 -0.06116 64 2S 0.24792 -0.66518 0.41514 0.10286 0.14115 65 7 H 1S -0.32979 0.35655 -0.62954 0.54066 -0.03458 66 2S 0.22052 -0.15748 1.26410 -0.91527 0.01629 67 8 H 1S 0.00000 0.09108 0.00000 0.52046 0.41070 68 2S 0.00000 0.52012 0.00000 -1.14876 -0.71431 69 9 H 1S 0.32979 0.35655 0.62954 0.54066 -0.03458 70 2S -0.22052 -0.15748 -1.26410 -0.91527 0.01629 41 42 43 44 45 V V V V V Eigenvalues -- 0.76088 0.86101 0.98946 1.09288 1.09422 1 1 C 1S 0.00000 -0.04642 0.00000 -0.06430 0.00000 2 2S 0.00000 -1.09665 0.00000 -0.97017 0.00000 3 2PX 0.00000 0.24481 0.00000 -0.13148 0.00000 4 2PY 0.00000 0.24173 0.00000 -0.11476 0.00000 5 2PZ -0.30094 0.00000 -0.11898 0.00000 0.06187 6 3S 0.00000 4.39733 0.00000 3.01670 0.00000 7 3PX 0.00000 -0.81543 0.00000 0.01254 0.00000 8 3PY 0.00000 0.46618 0.00000 0.67431 0.00000 9 3PZ 0.19574 0.00000 0.25041 0.00000 -0.28886 10 4XX 0.00000 -0.15028 0.00000 0.13006 0.00000 11 4YY 0.00000 0.03460 0.00000 -0.01519 0.00000 12 4ZZ 0.00000 -0.01922 0.00000 -0.23835 0.00000 13 4XY 0.00000 0.00504 0.00000 0.34720 0.00000 14 4XZ -0.08901 0.00000 0.13169 0.00000 0.04833 15 4YZ 0.03157 0.00000 -0.06865 0.00000 0.00796 16 2 C 1S 0.00000 0.00762 0.00000 0.02628 0.00000 17 2S 0.00000 0.45587 0.00000 0.27037 0.00000 18 2PX 0.00000 -0.05845 0.00000 0.06069 0.00000 19 2PY 0.00000 -0.11318 0.00000 -0.04244 0.00000 20 2PZ -0.21963 0.00000 0.08003 0.00000 -0.00925 21 3S 0.00000 -3.56405 0.00000 -1.32655 0.00000 22 3PX 0.00000 0.37390 0.00000 -0.10138 0.00000 23 3PY 0.00000 1.41588 0.00000 0.82476 0.00000 24 3PZ 0.20857 0.00000 0.86418 0.00000 -0.03679 25 4XX 0.00000 -0.06912 0.00000 -0.04972 0.00000 26 4YY 0.00000 0.12236 0.00000 0.00828 0.00000 27 4ZZ 0.00000 -0.09756 0.00000 0.05290 0.00000 28 4XY 0.00000 0.02120 0.00000 -0.52021 0.00000 29 4XZ -0.00483 0.00000 0.06557 0.00000 0.58267 30 4YZ -0.14950 0.00000 0.06505 0.00000 -0.02287 31 3 O 1S -0.00047 -0.02031 -0.01513 -0.00225 0.00075 32 2S 0.33620 -0.52945 -0.38361 0.03224 0.00498 33 2PX 0.02619 0.11084 -0.00093 -0.00012 -0.07277 34 2PY 0.25162 0.33043 -0.47181 -0.12270 0.06067 35 2PZ 0.42344 -0.01896 0.22419 -0.02651 -0.01227 36 3S -0.81444 1.36270 0.58418 0.04516 -0.01360 37 3PX -0.03640 -0.23321 -0.00641 0.11612 -0.08304 38 3PY -0.35892 -0.99825 1.31491 0.27310 -0.16470 39 3PZ -0.76847 -0.23264 -0.17616 0.09910 -0.00334 40 4XX 0.18430 -0.26229 0.08101 -0.04741 -0.02160 41 4YY 0.05445 -0.07796 -0.23538 0.01076 0.02576 42 4ZZ 0.07608 -0.09413 -0.14407 0.04949 0.00106 43 4XY -0.00809 -0.00763 -0.03807 -0.07651 -0.31618 44 4XZ -0.00017 -0.02313 -0.02191 0.23076 -0.28471 45 4YZ 0.01384 -0.09142 0.07977 0.00284 -0.01257 46 4 H 1S -0.35162 0.21100 -0.36304 -0.14033 0.04824 47 2S 0.85075 0.00045 -0.64427 -0.12628 0.06194 48 5 O 1S 0.00047 -0.02031 0.01513 -0.00225 -0.00075 49 2S -0.33620 -0.52945 0.38361 0.03224 -0.00498 50 2PX -0.02619 0.11084 0.00093 -0.00012 0.07277 51 2PY -0.25162 0.33043 0.47181 -0.12270 -0.06067 52 2PZ 0.42344 0.01896 0.22419 0.02651 -0.01227 53 3S 0.81444 1.36270 -0.58418 0.04516 0.01360 54 3PX 0.03640 -0.23321 0.00641 0.11612 0.08304 55 3PY 0.35892 -0.99825 -1.31491 0.27310 0.16470 56 3PZ -0.76847 0.23264 -0.17616 -0.09910 -0.00334 57 4XX -0.18430 -0.26229 -0.08101 -0.04741 0.02160 58 4YY -0.05445 -0.07796 0.23538 0.01076 -0.02576 59 4ZZ -0.07608 -0.09413 0.14407 0.04949 -0.00106 60 4XY 0.00809 -0.00763 0.03807 -0.07651 0.31618 61 4XZ -0.00017 0.02313 -0.02191 -0.23076 -0.28471 62 4YZ 0.01384 0.09142 0.07977 -0.00284 -0.01257 63 6 H 1S 0.35162 0.21100 0.36304 -0.14033 -0.04824 64 2S -0.85075 0.00045 0.64427 -0.12628 -0.06194 65 7 H 1S -0.25567 -0.03580 0.10766 -0.30324 -0.04490 66 2S 0.35635 -1.01679 0.01134 -0.23114 -0.15259 67 8 H 1S 0.00000 -0.14618 0.00000 -0.08683 0.00000 68 2S 0.00000 0.05599 0.00000 -0.41554 0.00000 69 9 H 1S 0.25567 -0.03580 -0.10766 -0.30324 0.04490 70 2S -0.35635 -1.01679 -0.01134 -0.23114 0.15259 46 47 48 49 50 V V V V V Eigenvalues -- 1.13972 1.28502 1.33971 1.44512 1.46311 1 1 C 1S -0.09386 0.00000 0.03065 0.00009 0.00000 2 2S -1.44137 0.00000 0.22259 -0.15231 0.00000 3 2PX 0.03369 0.00000 0.01415 -0.11251 0.00000 4 2PY -0.19949 0.00000 -0.11407 -0.05838 0.00000 5 2PZ 0.00000 0.15602 0.00000 0.00000 -0.02360 6 3S 3.97363 0.00000 -2.17866 0.09542 0.00000 7 3PX 0.28794 0.00000 -0.15350 0.26942 0.00000 8 3PY 0.80154 0.00000 -0.60646 -0.04607 0.00000 9 3PZ 0.00000 0.38739 0.00000 0.00000 0.04353 10 4XX -0.15581 0.00000 -0.01181 0.08405 0.00000 11 4YY -0.04912 0.00000 0.01876 0.02767 0.00000 12 4ZZ 0.04078 0.00000 0.03345 -0.11082 0.00000 13 4XY -0.22422 0.00000 0.02519 0.31496 0.00000 14 4XZ 0.00000 0.16505 0.00000 0.00000 0.02688 15 4YZ 0.00000 -0.26143 0.00000 0.00000 -0.05372 16 2 C 1S 0.03262 0.00000 -0.00878 0.00173 0.00000 17 2S 0.23966 0.00000 -0.09629 -0.04561 0.00000 18 2PX -0.06140 0.00000 0.00891 0.05547 0.00000 19 2PY -0.03494 0.00000 -0.00231 0.00374 0.00000 20 2PZ 0.00000 0.12486 0.00000 0.00000 0.00216 21 3S -1.61630 0.00000 -2.44230 -0.04519 0.00000 22 3PX 0.00700 0.00000 0.01544 -0.05378 0.00000 23 3PY 0.55969 0.00000 -3.36606 -0.30716 0.00000 24 3PZ 0.00000 -2.97251 0.00000 0.00000 0.14816 25 4XX -0.09311 0.00000 0.09612 0.00634 0.00000 26 4YY -0.01871 0.00000 0.07154 0.05762 0.00000 27 4ZZ 0.11964 0.00000 -0.16454 -0.05472 0.00000 28 4XY 0.31670 0.00000 -0.06068 0.00169 0.00000 29 4XZ 0.00000 -0.01941 0.00000 0.00000 0.05782 30 4YZ 0.00000 -0.04307 0.00000 0.00000 0.03184 31 3 O 1S -0.01639 -0.05030 -0.08268 -0.00483 0.00346 32 2S -0.04814 -1.09506 -1.12085 -0.01934 0.03390 33 2PX 0.00399 0.01562 0.00231 0.03355 -0.03732 34 2PY -0.28095 0.26985 -0.10665 -0.03823 0.00563 35 2PZ 0.00068 0.20169 0.17606 -0.00765 0.00757 36 3S 0.44894 3.36192 3.84560 0.16066 -0.15316 37 3PX -0.05741 -0.02588 0.00071 -0.06598 0.00799 38 3PY 0.74503 -1.04619 0.38356 0.08791 0.02190 39 3PZ 0.00263 -0.81430 -1.45324 -0.06843 0.02856 40 4XX -0.06402 -0.14122 0.05160 -0.00434 0.02772 41 4YY -0.05329 -0.31821 -0.44873 -0.04511 -0.00770 42 4ZZ 0.02564 -0.27817 -0.40068 0.03225 0.00360 43 4XY -0.00154 0.01910 -0.01950 0.63785 0.52989 44 4XZ -0.13785 0.01686 0.03343 -0.16457 -0.46170 45 4YZ 0.05686 -0.22128 0.00558 -0.04355 0.02213 46 4 H 1S -0.33602 0.09162 -0.37921 -0.03273 0.00569 47 2S -0.25298 0.08138 0.02601 0.00590 0.00265 48 5 O 1S -0.01639 0.05030 -0.08268 -0.00483 -0.00346 49 2S -0.04814 1.09506 -1.12085 -0.01934 -0.03390 50 2PX 0.00399 -0.01562 0.00231 0.03355 0.03732 51 2PY -0.28095 -0.26985 -0.10665 -0.03823 -0.00563 52 2PZ -0.00068 0.20169 -0.17606 0.00765 0.00757 53 3S 0.44894 -3.36192 3.84560 0.16066 0.15316 54 3PX -0.05741 0.02588 0.00071 -0.06598 -0.00799 55 3PY 0.74503 1.04619 0.38356 0.08791 -0.02190 56 3PZ -0.00263 -0.81430 1.45324 0.06843 0.02856 57 4XX -0.06402 0.14122 0.05160 -0.00434 -0.02772 58 4YY -0.05329 0.31821 -0.44873 -0.04511 0.00770 59 4ZZ 0.02564 0.27817 -0.40068 0.03225 -0.00360 60 4XY -0.00154 -0.01910 -0.01950 0.63785 -0.52989 61 4XZ 0.13785 0.01686 -0.03343 0.16457 -0.46170 62 4YZ -0.05686 -0.22128 -0.00558 0.04355 0.02213 63 6 H 1S -0.33602 -0.09162 -0.37921 -0.03273 -0.00569 64 2S -0.25298 -0.08138 0.02601 0.00590 -0.00265 65 7 H 1S -0.27974 0.04506 0.05530 -0.00864 -0.01826 66 2S -0.37142 -0.00478 0.07650 0.01277 0.07546 67 8 H 1S -0.47402 0.00000 0.12807 0.02649 0.00000 68 2S -0.55452 0.00000 0.21916 -0.21937 0.00000 69 9 H 1S -0.27974 -0.04506 0.05530 -0.00864 0.01826 70 2S -0.37142 0.00478 0.07650 0.01277 -0.07546 51 52 53 54 55 V V V V V Eigenvalues -- 1.49108 1.55116 1.59826 1.69584 1.75954 1 1 C 1S -0.07160 0.00000 0.00000 0.04395 -0.02805 2 2S -0.07096 0.00000 0.00000 0.29482 -0.30126 3 2PX 0.00746 0.00000 0.00000 -0.01963 0.03953 4 2PY 0.40406 0.00000 0.00000 -0.13411 0.06172 5 2PZ 0.00000 -0.11230 0.08440 0.00000 0.00000 6 3S 2.89074 0.00000 0.00000 -2.11242 1.52544 7 3PX -0.21110 0.00000 0.00000 -0.41699 -0.36571 8 3PY 0.89142 0.00000 0.00000 -0.69198 0.40155 9 3PZ 0.00000 0.51272 -0.93886 0.00000 0.00000 10 4XX 0.03014 0.00000 0.00000 -0.43356 -0.07580 11 4YY -0.20141 0.00000 0.00000 0.16420 -0.13437 12 4ZZ 0.18355 0.00000 0.00000 0.24917 0.24915 13 4XY 0.03863 0.00000 0.00000 -0.30872 -0.57402 14 4XZ 0.00000 -0.30271 0.20002 0.00000 0.00000 15 4YZ 0.00000 0.52091 -0.49839 0.00000 0.00000 16 2 C 1S 0.01570 0.00000 0.00000 -0.06191 0.04381 17 2S 0.62329 0.00000 0.00000 -0.65596 0.41866 18 2PX 0.00790 0.00000 0.00000 0.11530 0.17460 19 2PY -0.09680 0.00000 0.00000 0.16185 -0.12945 20 2PZ 0.00000 0.09889 0.09321 0.00000 0.00000 21 3S -2.06269 0.00000 0.00000 2.25020 -1.27097 22 3PX 0.09150 0.00000 0.00000 0.43800 0.53372 23 3PY 2.64891 0.00000 0.00000 -1.21499 0.79700 24 3PZ 0.00000 -0.55639 3.05526 0.00000 0.00000 25 4XX 0.04180 0.00000 0.00000 -0.68228 0.51701 26 4YY -0.51010 0.00000 0.00000 0.22836 -0.14025 27 4ZZ 0.37493 0.00000 0.00000 0.33075 -0.26984 28 4XY -0.04835 0.00000 0.00000 -0.16874 -0.13674 29 4XZ 0.00000 -0.01386 0.02346 0.00000 0.00000 30 4YZ 0.00000 -0.03932 0.65715 0.00000 0.00000 31 3 O 1S 0.01596 -0.00716 0.05985 -0.00292 0.00205 32 2S -0.08815 -0.19819 0.47439 -0.15628 0.19955 33 2PX 0.01865 -0.00525 -0.00209 0.07143 0.09769 34 2PY 0.19949 -0.12213 0.02157 0.04333 -0.06352 35 2PZ 0.06182 0.09815 0.27092 0.16080 -0.13761 36 3S -0.24513 0.62240 -2.65504 0.08668 -0.24781 37 3PX -0.04126 0.00740 0.01027 -0.19971 -0.29548 38 3PY -0.47773 0.18129 0.49087 0.36785 -0.21409 39 3PZ 0.22870 -0.20262 0.36930 -0.08430 0.12538 40 4XX 0.14627 -0.24938 -0.09804 -0.21007 0.16428 41 4YY 0.11211 -0.19651 0.01087 0.14370 -0.15941 42 4ZZ -0.27485 0.35798 0.40376 -0.06653 0.10761 43 4XY 0.09088 0.01130 -0.01745 0.18033 0.22541 44 4XZ -0.00305 -0.05175 0.03283 0.23981 0.35167 45 4YZ 0.36703 -0.40693 -0.11480 0.08673 -0.10276 46 4 H 1S 0.04035 -0.04908 0.16834 -0.25849 0.23306 47 2S -0.12270 -0.07906 -0.03398 -0.00707 -0.00338 48 5 O 1S 0.01596 0.00716 -0.05985 -0.00292 0.00205 49 2S -0.08815 0.19819 -0.47439 -0.15628 0.19955 50 2PX 0.01865 0.00525 0.00209 0.07143 0.09769 51 2PY 0.19949 0.12213 -0.02157 0.04333 -0.06352 52 2PZ -0.06182 0.09815 0.27092 -0.16080 0.13761 53 3S -0.24513 -0.62240 2.65504 0.08668 -0.24781 54 3PX -0.04126 -0.00740 -0.01027 -0.19971 -0.29548 55 3PY -0.47773 -0.18129 -0.49087 0.36785 -0.21409 56 3PZ -0.22870 -0.20262 0.36930 0.08430 -0.12538 57 4XX 0.14627 0.24938 0.09804 -0.21007 0.16428 58 4YY 0.11211 0.19651 -0.01087 0.14370 -0.15941 59 4ZZ -0.27485 -0.35798 -0.40376 -0.06653 0.10761 60 4XY 0.09088 -0.01130 0.01745 0.18033 0.22541 61 4XZ 0.00305 -0.05175 0.03283 -0.23981 -0.35167 62 4YZ -0.36703 -0.40693 -0.11480 -0.08673 0.10276 63 6 H 1S 0.04035 0.04908 -0.16834 -0.25849 0.23306 64 2S -0.12270 0.07906 0.03398 -0.00707 -0.00338 65 7 H 1S -0.29986 0.01453 0.00531 0.06997 -0.12382 66 2S -0.10362 0.18889 -0.21996 0.03781 -0.16126 67 8 H 1S -0.18851 0.00000 0.00000 0.41742 -0.14851 68 2S 0.08862 0.00000 0.00000 0.10640 0.05268 69 9 H 1S -0.29986 -0.01453 -0.00531 0.06997 -0.12382 70 2S -0.10362 -0.18889 0.21996 0.03781 -0.16126 56 57 58 59 60 V V V V V Eigenvalues -- 1.92521 1.96091 1.99801 2.04267 2.17532 1 1 C 1S 0.00000 -0.04324 -0.00357 0.00000 -0.00026 2 2S 0.00000 -0.61365 -0.10839 0.00000 -0.05298 3 2PX 0.00000 0.01979 -0.12684 0.00000 -0.01805 4 2PY 0.00000 0.09764 -0.02740 0.00000 -0.01611 5 2PZ -0.11113 0.00000 0.00000 -0.06084 0.00000 6 3S 0.00000 3.18178 0.36949 0.00000 0.13187 7 3PX 0.00000 0.02244 -0.45476 0.00000 -0.10909 8 3PY 0.00000 1.42932 0.11557 0.00000 -0.01089 9 3PZ -0.92454 0.00000 0.00000 -0.19695 0.00000 10 4XX 0.00000 -0.28960 -0.75324 0.00000 -0.28622 11 4YY 0.00000 0.80577 0.02000 0.00000 -0.02165 12 4ZZ 0.00000 -0.49546 0.76071 0.00000 0.33294 13 4XY 0.00000 -0.06442 0.24584 0.00000 0.61941 14 4XZ 0.84550 0.00000 0.00000 0.43942 0.00000 15 4YZ 0.10085 0.00000 0.00000 0.52042 0.00000 16 2 C 1S 0.00000 0.03577 0.00838 0.00000 -0.00481 17 2S 0.00000 0.20932 0.04916 0.00000 -0.01061 18 2PX 0.00000 0.00786 -0.14679 0.00000 0.10557 19 2PY 0.00000 0.33911 -0.03588 0.00000 -0.04494 20 2PZ -0.04324 0.00000 0.00000 0.06058 0.00000 21 3S 0.00000 -1.06211 0.07708 0.00000 0.14418 22 3PX 0.00000 0.01372 0.00090 0.00000 0.24803 23 3PY 0.00000 2.67462 0.33937 0.00000 0.12587 24 3PZ 1.25974 0.00000 0.00000 -0.30539 0.00000 25 4XX 0.00000 -0.08847 0.12204 0.00000 -0.00313 26 4YY 0.00000 0.07905 -0.00858 0.00000 -0.00419 27 4ZZ 0.00000 -0.15419 -0.09261 0.00000 -0.01518 28 4XY 0.00000 0.02581 -0.40143 0.00000 0.79555 29 4XZ 0.15132 0.00000 0.00000 0.16237 0.00000 30 4YZ -0.38042 0.00000 0.00000 0.27017 0.00000 31 3 O 1S -0.00232 0.03272 0.00067 0.01680 0.00048 32 2S 0.15950 0.44976 0.19675 0.14483 0.07382 33 2PX 0.00686 0.00373 -0.02757 0.00966 0.02656 34 2PY -0.11020 0.04100 -0.04305 0.12053 -0.00739 35 2PZ -0.09993 -0.07044 -0.05310 0.01638 -0.00807 36 3S -0.62017 -1.50738 -0.41347 -0.38410 -0.18589 37 3PX -0.04086 -0.01972 0.12678 -0.06738 -0.22034 38 3PY 0.56277 -0.62842 -0.07200 -0.69317 -0.05333 39 3PZ 0.14952 0.58528 0.14220 0.10946 0.04712 40 4XX -0.26904 0.48171 0.10338 0.46324 0.05017 41 4YY 0.25814 -0.14069 -0.17119 -0.51495 -0.11111 42 4ZZ 0.10191 -0.10135 0.09602 0.08282 0.05823 43 4XY 0.10206 -0.00265 -0.09074 0.05731 0.01833 44 4XZ 0.11974 0.01567 -0.31811 0.10827 0.47701 45 4YZ -0.16331 0.30823 -0.01601 0.08749 0.00423 46 4 H 1S -0.36192 0.54365 0.20926 0.73104 0.12204 47 2S -0.06627 -0.08073 -0.03027 0.05789 -0.01671 48 5 O 1S 0.00232 0.03272 0.00067 -0.01680 0.00048 49 2S -0.15950 0.44976 0.19675 -0.14483 0.07382 50 2PX -0.00686 0.00373 -0.02757 -0.00966 0.02656 51 2PY 0.11020 0.04100 -0.04305 -0.12053 -0.00739 52 2PZ -0.09993 0.07044 0.05310 0.01638 0.00807 53 3S 0.62017 -1.50738 -0.41347 0.38410 -0.18589 54 3PX 0.04086 -0.01972 0.12678 0.06738 -0.22034 55 3PY -0.56277 -0.62842 -0.07200 0.69317 -0.05333 56 3PZ 0.14952 -0.58528 -0.14220 0.10946 -0.04712 57 4XX 0.26904 0.48171 0.10338 -0.46324 0.05017 58 4YY -0.25814 -0.14069 -0.17119 0.51495 -0.11111 59 4ZZ -0.10191 -0.10135 0.09602 -0.08282 0.05823 60 4XY -0.10206 -0.00265 -0.09074 -0.05731 0.01833 61 4XZ 0.11974 -0.01567 0.31811 0.10827 -0.47701 62 4YZ -0.16331 -0.30823 0.01601 0.08749 -0.00423 63 6 H 1S 0.36192 0.54365 0.20926 -0.73104 0.12204 64 2S 0.06627 -0.08073 -0.03027 -0.05789 -0.01671 65 7 H 1S -0.55766 0.08841 -0.36628 -0.39299 -0.20663 66 2S -0.12284 -0.18136 0.01793 0.08395 0.04502 67 8 H 1S 0.00000 -0.03896 0.63037 0.00000 0.33185 68 2S 0.00000 -0.14074 -0.07473 0.00000 -0.14433 69 9 H 1S 0.55766 0.08841 -0.36628 0.39299 -0.20663 70 2S 0.12284 -0.18136 0.01793 -0.08395 0.04502 61 62 63 64 65 V V V V V Eigenvalues -- 2.28780 2.32690 2.46101 2.54775 2.66511 1 1 C 1S 0.05433 0.00000 0.00000 0.02067 0.00000 2 2S -0.00465 0.00000 0.00000 -0.34791 0.00000 3 2PX 0.01133 0.00000 0.00000 -0.02213 0.00000 4 2PY -0.24043 0.00000 0.00000 -0.17559 0.00000 5 2PZ 0.00000 0.02596 0.06706 0.00000 0.03623 6 3S -1.09971 0.00000 0.00000 0.49672 0.00000 7 3PX 0.09915 0.00000 0.00000 0.09594 0.00000 8 3PY -0.72248 0.00000 0.00000 0.04343 0.00000 9 3PZ 0.00000 0.29497 0.38635 0.00000 -0.01454 10 4XX 0.52486 0.00000 0.00000 0.17622 0.00000 11 4YY -0.61057 0.00000 0.00000 -0.26247 0.00000 12 4ZZ 0.23172 0.00000 0.00000 0.27683 0.00000 13 4XY -0.06453 0.00000 0.00000 0.01712 0.00000 14 4XZ 0.00000 -0.29786 0.08484 0.00000 0.06946 15 4YZ 0.00000 -0.05047 0.44992 0.00000 0.41837 16 2 C 1S -0.10823 0.00000 0.00000 -0.03247 0.00000 17 2S -0.09654 0.00000 0.00000 1.48766 0.00000 18 2PX -0.00386 0.00000 0.00000 0.00784 0.00000 19 2PY -0.40850 0.00000 0.00000 0.57900 0.00000 20 2PZ 0.00000 -0.05715 -1.07515 0.00000 0.91543 21 3S 1.96564 0.00000 0.00000 2.40067 0.00000 22 3PX -0.03558 0.00000 0.00000 -0.00135 0.00000 23 3PY -0.19597 0.00000 0.00000 1.26249 0.00000 24 3PZ 0.00000 -0.38345 -2.26181 0.00000 0.62164 25 4XX -0.80247 0.00000 0.00000 -0.70712 0.00000 26 4YY 0.32576 0.00000 0.00000 0.31781 0.00000 27 4ZZ 0.04342 0.00000 0.00000 0.23454 0.00000 28 4XY -0.03902 0.00000 0.00000 0.02270 0.00000 29 4XZ 0.00000 1.00875 -0.07769 0.00000 -0.01572 30 4YZ 0.00000 0.03150 0.07868 0.00000 1.13623 31 3 O 1S 0.03023 -0.00291 -0.01165 0.04413 0.02256 32 2S 0.13567 -0.12153 -0.90126 0.64900 0.04694 33 2PX -0.00041 -0.00910 0.00655 -0.00076 0.00270 34 2PY 0.08516 0.00584 0.13179 -0.01093 0.04933 35 2PZ 0.07474 0.02523 0.11480 0.00251 0.21596 36 3S -0.87959 0.37619 2.53847 -2.29081 -0.75866 37 3PX 0.00859 -0.24708 -0.00016 0.00950 0.01322 38 3PY -0.39655 -0.02800 -0.90357 0.48503 0.55778 39 3PZ 0.08012 -0.11149 -1.03122 1.31823 0.61179 40 4XX 0.31607 -0.05032 -0.42841 0.46332 0.12405 41 4YY -0.53164 0.06420 0.23431 0.38562 0.55574 42 4ZZ 0.35460 -0.02790 0.25241 -0.74408 -0.77263 43 4XY -0.01934 0.38861 -0.01133 0.00181 0.00307 44 4XZ -0.02991 0.52530 -0.03001 -0.00610 -0.01798 45 4YZ 0.08572 0.03409 0.58619 -0.47977 -0.35461 46 4 H 1S 0.63689 -0.09367 -0.21373 -0.07368 -0.38801 47 2S 0.00214 0.02285 0.26751 -0.11847 -0.05402 48 5 O 1S 0.03023 0.00291 0.01165 0.04413 -0.02256 49 2S 0.13567 0.12153 0.90126 0.64900 -0.04694 50 2PX -0.00041 0.00910 -0.00655 -0.00076 -0.00270 51 2PY 0.08516 -0.00584 -0.13179 -0.01093 -0.04933 52 2PZ -0.07474 0.02523 0.11480 -0.00251 0.21596 53 3S -0.87959 -0.37619 -2.53847 -2.29081 0.75866 54 3PX 0.00859 0.24708 0.00016 0.00950 -0.01322 55 3PY -0.39655 0.02800 0.90357 0.48503 -0.55778 56 3PZ -0.08012 -0.11149 -1.03122 -1.31823 0.61179 57 4XX 0.31607 0.05032 0.42841 0.46332 -0.12405 58 4YY -0.53164 -0.06420 -0.23431 0.38562 -0.55574 59 4ZZ 0.35460 0.02790 -0.25241 -0.74408 0.77263 60 4XY -0.01934 -0.38861 0.01133 0.00181 -0.00307 61 4XZ 0.02991 0.52530 -0.03001 0.00610 -0.01798 62 4YZ -0.08572 0.03409 0.58619 0.47977 -0.35461 63 6 H 1S 0.63689 0.09367 0.21373 -0.07368 0.38801 64 2S 0.00214 -0.02285 -0.26751 -0.11847 0.05402 65 7 H 1S 0.00519 0.17471 -0.11675 -0.09574 -0.10295 66 2S 0.00332 0.04228 0.09099 0.02030 0.06749 67 8 H 1S -0.16443 0.00000 0.00000 -0.05650 0.00000 68 2S -0.00241 0.00000 0.00000 -0.14354 0.00000 69 9 H 1S 0.00519 -0.17471 0.11675 -0.09574 0.10295 70 2S 0.00332 -0.04228 -0.09099 0.02030 -0.06749 66 67 68 69 70 V V V V V Eigenvalues -- 2.72781 3.54707 3.77562 3.87129 4.18613 1 1 C 1S -0.02829 0.01133 0.00000 -0.32263 -0.38656 2 2S 0.11140 0.24788 0.00000 1.95204 2.03263 3 2PX -0.02022 0.03310 0.00000 -0.00639 -0.00468 4 2PY 0.24638 0.05238 0.00000 0.08277 -0.19118 5 2PZ 0.00000 0.00000 0.04910 0.00000 0.00000 6 3S -0.06230 -0.86348 0.00000 0.94788 3.24903 7 3PX 0.13149 -0.12315 0.00000 0.02244 0.03973 8 3PY 0.15655 -0.36626 0.00000 -0.32085 0.54071 9 3PZ 0.00000 0.00000 0.73382 0.00000 0.00000 10 4XX -0.21190 0.04756 0.00000 -1.26832 -1.40361 11 4YY 0.50095 -0.02364 0.00000 -1.07291 -1.72464 12 4ZZ -0.28732 -0.09081 0.00000 -1.26236 -1.39835 13 4XY -0.02161 -0.00902 0.00000 -0.00367 -0.00160 14 4XZ 0.00000 0.00000 -0.04194 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.18554 0.00000 0.00000 16 2 C 1S -0.00739 0.00511 0.00000 -0.36545 0.32516 17 2S 0.51249 -0.31144 0.00000 2.09103 -1.70274 18 2PX 0.00269 0.00294 0.00000 -0.00451 0.00250 19 2PY 0.45892 0.05495 0.00000 -0.20073 0.04217 20 2PZ 0.00000 0.00000 -0.07726 0.00000 0.00000 21 3S 0.89885 -1.92745 0.00000 0.15144 -0.61619 22 3PX -0.03464 0.00627 0.00000 0.01277 0.01306 23 3PY -0.00491 -1.56239 0.00000 -0.76888 1.55061 24 3PZ 0.00000 0.00000 -3.24055 0.00000 0.00000 25 4XX -0.26963 0.16001 0.00000 -1.25891 1.03121 26 4YY -1.04232 0.01843 0.00000 -1.33806 1.59950 27 4ZZ 1.21469 0.45380 0.00000 -1.75765 1.53996 28 4XY 0.00367 -0.01137 0.00000 -0.00146 0.00690 29 4XZ 0.00000 0.00000 0.00045 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.11187 0.00000 0.00000 31 3 O 1S 0.04303 -0.38136 -0.42695 -0.03407 0.05997 32 2S 0.03013 -0.18962 -0.55000 -0.07769 0.23436 33 2PX -0.00158 0.00084 0.00490 0.00219 0.00374 34 2PY 0.08962 0.01727 0.09173 -0.09884 0.06015 35 2PZ 0.17051 0.17826 0.18312 -0.12273 0.07936 36 3S -0.77539 4.22789 5.79290 0.71909 -1.28019 37 3PX 0.01561 -0.00188 -0.01757 -0.01366 -0.00781 38 3PY 0.49819 0.10894 -0.73202 -0.02677 0.06613 39 3PZ 0.34681 -0.80970 -0.95572 -0.46517 0.69940 40 4XX 0.26759 -1.27753 -1.51740 -0.16779 0.32147 41 4YY -0.30578 -1.34806 -1.30952 -0.05122 0.10767 42 4ZZ 0.14091 -1.18087 -1.33069 0.16724 -0.15034 43 4XY -0.00892 -0.00170 0.00757 0.00716 0.00269 44 4XZ -0.00959 0.00019 0.00235 0.00494 -0.00267 45 4YZ -0.65521 -0.03602 0.16714 0.18028 -0.17717 46 4 H 1S 0.11109 0.01896 0.05653 -0.06905 0.10418 47 2S -0.14354 -0.29770 -0.32910 0.02370 -0.06565 48 5 O 1S 0.04303 -0.38136 0.42695 -0.03407 0.05997 49 2S 0.03013 -0.18962 0.55000 -0.07769 0.23436 50 2PX -0.00158 0.00084 -0.00490 0.00219 0.00374 51 2PY 0.08962 0.01727 -0.09173 -0.09884 0.06015 52 2PZ -0.17051 -0.17826 0.18312 0.12273 -0.07936 53 3S -0.77539 4.22789 -5.79290 0.71909 -1.28019 54 3PX 0.01561 -0.00188 0.01757 -0.01366 -0.00781 55 3PY 0.49819 0.10894 0.73202 -0.02677 0.06613 56 3PZ -0.34681 0.80970 -0.95572 0.46517 -0.69940 57 4XX 0.26759 -1.27753 1.51740 -0.16779 0.32147 58 4YY -0.30578 -1.34806 1.30952 -0.05122 0.10767 59 4ZZ 0.14091 -1.18087 1.33069 0.16724 -0.15034 60 4XY -0.00892 -0.00170 -0.00757 0.00716 0.00269 61 4XZ 0.00959 -0.00019 0.00235 -0.00494 0.00267 62 4YZ 0.65521 0.03602 0.16714 -0.18028 0.17717 63 6 H 1S 0.11109 0.01896 -0.05653 -0.06905 0.10418 64 2S -0.14354 -0.29770 0.32910 0.02370 -0.06565 65 7 H 1S 0.07524 0.06902 0.01315 0.11850 0.02469 66 2S 0.06944 -0.07092 0.17240 -0.36539 -0.38664 67 8 H 1S 0.04017 0.00301 0.00000 0.12236 0.01211 68 2S -0.09389 0.16376 0.00000 -0.38349 -0.42250 69 9 H 1S 0.07524 0.06902 -0.01315 0.11850 0.02469 70 2S 0.06944 -0.07092 -0.17240 -0.36539 -0.38664 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05075 2 2S -0.05224 0.29847 3 2PX 0.00142 -0.00333 0.42731 4 2PY 0.01576 -0.02480 0.00202 0.35199 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44943 6 3S -0.19116 0.29608 -0.01007 -0.06907 0.00000 7 3PX 0.00050 -0.00252 0.22064 -0.00445 0.00000 8 3PY 0.00214 -0.01050 0.00168 0.11820 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21847 10 4XX -0.01957 0.00120 0.02051 -0.01094 0.00000 11 4YY -0.01563 -0.00586 -0.00176 0.02077 0.00000 12 4ZZ -0.02015 0.00250 -0.01828 -0.01434 0.00000 13 4XY -0.00013 0.00033 -0.00459 0.00003 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01940 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00999 16 2 C 1S 0.01399 -0.02963 0.00117 -0.08675 0.00000 17 2S -0.02895 0.05564 -0.00537 0.20405 0.00000 18 2PX 0.00076 -0.00145 0.08960 -0.00146 0.00000 19 2PY 0.05852 -0.11601 0.00772 -0.32064 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02968 21 3S 0.00278 0.01308 0.01826 0.18921 0.00000 22 3PX -0.00010 0.00003 0.03301 0.00162 0.00000 23 3PY -0.00469 -0.00553 0.00446 -0.09264 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.04318 25 4XX 0.00075 -0.00207 0.00103 -0.00188 0.00000 26 4YY -0.00822 0.01296 -0.00065 0.00571 0.00000 27 4ZZ 0.00469 -0.01030 0.00013 -0.02269 0.00000 28 4XY -0.00005 0.00010 -0.01816 -0.00047 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00112 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01839 31 3 O 1S -0.00455 0.00926 -0.00034 0.01890 0.01178 32 2S 0.01034 -0.02187 0.00465 -0.04620 -0.02617 33 2PX -0.00050 0.00125 -0.05928 0.00010 0.00310 34 2PY -0.01650 0.02922 -0.00202 0.05654 0.02727 35 2PZ -0.00323 0.00864 0.00170 0.02441 0.00408 36 3S 0.01764 -0.03054 -0.00790 -0.08919 -0.07771 37 3PX 0.00009 0.00029 -0.05096 -0.00109 0.00113 38 3PY -0.01016 0.01745 0.00448 0.03758 0.02222 39 3PZ -0.00068 0.00053 0.00689 0.00408 0.00785 40 4XX -0.00024 -0.00049 0.00166 -0.00072 -0.00002 41 4YY -0.00200 0.00348 0.00083 0.01054 0.00546 42 4ZZ 0.00038 -0.00086 0.00103 -0.00142 0.00134 43 4XY -0.00014 0.00020 -0.00410 0.00012 0.00035 44 4XZ -0.00003 0.00004 0.00130 0.00015 -0.00018 45 4YZ 0.00001 0.00045 -0.00034 0.00557 -0.00046 46 4 H 1S -0.00872 0.01533 -0.00274 0.04195 0.01901 47 2S -0.00581 0.01185 -0.00502 0.04866 0.02136 48 5 O 1S -0.00455 0.00926 -0.00034 0.01890 -0.01178 49 2S 0.01034 -0.02187 0.00465 -0.04620 0.02617 50 2PX -0.00050 0.00125 -0.05928 0.00010 -0.00310 51 2PY -0.01650 0.02922 -0.00202 0.05654 -0.02727 52 2PZ 0.00323 -0.00864 -0.00170 -0.02441 0.00408 53 3S 0.01764 -0.03054 -0.00790 -0.08919 0.07771 54 3PX 0.00009 0.00029 -0.05096 -0.00109 -0.00113 55 3PY -0.01016 0.01745 0.00448 0.03758 -0.02222 56 3PZ 0.00068 -0.00053 -0.00689 -0.00408 0.00785 57 4XX -0.00024 -0.00049 0.00166 -0.00072 0.00002 58 4YY -0.00200 0.00348 0.00083 0.01054 -0.00546 59 4ZZ 0.00038 -0.00086 0.00103 -0.00142 -0.00134 60 4XY -0.00014 0.00020 -0.00410 0.00012 -0.00035 61 4XZ 0.00003 -0.00004 -0.00130 -0.00015 -0.00018 62 4YZ -0.00001 -0.00045 0.00034 -0.00557 -0.00046 63 6 H 1S -0.00872 0.01533 -0.00274 0.04195 -0.01901 64 2S -0.00581 0.01185 -0.00502 0.04866 -0.02136 65 7 H 1S -0.05620 0.10778 -0.11770 -0.09239 -0.22563 66 2S -0.00596 0.02147 -0.07271 -0.06420 -0.13916 67 8 H 1S -0.05394 0.10263 0.25219 -0.08095 0.00000 68 2S -0.00411 0.01810 0.15896 -0.05075 0.00000 69 9 H 1S -0.05620 0.10778 -0.11770 -0.09239 0.22563 70 2S -0.00596 0.02147 -0.07271 -0.06420 0.13916 6 7 8 9 10 6 3S 0.34730 7 3PX -0.00794 0.11538 8 3PY -0.01153 -0.00166 0.04504 9 3PZ 0.00000 0.00000 0.00000 0.10821 10 4XX 0.00382 0.01080 -0.00350 0.00000 0.00152 11 4YY -0.00804 -0.00126 0.00651 0.00000 -0.00059 12 4ZZ 0.00523 -0.00921 -0.00500 0.00000 -0.00026 13 4XY 0.00038 -0.00277 -0.00002 0.00000 -0.00024 14 4XZ 0.00000 0.00000 0.00000 -0.00932 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00478 0.00000 16 2 C 1S 0.00274 0.00307 -0.01511 0.00000 0.00234 17 2S 0.01370 -0.00929 0.05198 0.00000 -0.00639 18 2PX -0.00532 0.03071 -0.00155 0.00000 0.00349 19 2PY -0.05689 0.00528 -0.10660 0.00000 0.00986 20 2PZ 0.00000 0.00000 0.00000 0.01995 0.00000 21 3S -0.02147 0.00480 0.05452 0.00000 -0.00503 22 3PX -0.00115 0.01022 0.00025 0.00000 0.00117 23 3PY 0.03972 0.00069 -0.02108 0.00000 0.00338 24 3PZ 0.00000 0.00000 0.00000 0.01780 0.00000 25 4XX 0.00012 0.00070 0.00074 0.00000 0.00012 26 4YY 0.02099 -0.00097 0.00510 0.00000 -0.00006 27 4ZZ -0.01731 0.00112 -0.01115 0.00000 0.00059 28 4XY 0.00038 -0.01036 -0.00024 0.00000 -0.00091 29 4XZ 0.00000 0.00000 0.00000 0.00173 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00761 0.00000 31 3 O 1S 0.02165 -0.00270 0.00956 0.00337 -0.00035 32 2S -0.04983 0.00716 -0.02357 -0.00542 0.00123 33 2PX 0.00060 -0.04813 -0.00087 0.02698 -0.00381 34 2PY 0.12041 -0.00714 0.05769 0.02088 -0.00100 35 2PZ -0.03844 0.00818 0.00304 -0.00655 -0.00100 36 3S -0.08264 0.00465 -0.04587 -0.03019 0.00166 37 3PX -0.00008 -0.03716 -0.00107 0.01833 -0.00302 38 3PY 0.06401 -0.00125 0.03214 0.01488 -0.00048 39 3PZ -0.02849 0.00780 -0.00350 -0.00187 -0.00001 40 4XX -0.00162 0.00100 -0.00055 -0.00043 0.00010 41 4YY 0.00636 0.00025 0.00569 0.00309 -0.00024 42 4ZZ 0.00173 0.00001 -0.00049 0.00076 0.00011 43 4XY 0.00037 -0.00236 0.00008 0.00068 -0.00021 44 4XZ 0.00012 0.00187 0.00012 -0.00123 0.00012 45 4YZ -0.00599 0.00018 -0.00008 -0.00063 -0.00023 46 4 H 1S 0.05395 -0.00404 0.03261 0.01494 -0.00107 47 2S 0.02830 -0.00471 0.02497 0.01118 -0.00153 48 5 O 1S 0.02165 -0.00270 0.00956 -0.00337 -0.00035 49 2S -0.04983 0.00716 -0.02357 0.00542 0.00123 50 2PX 0.00060 -0.04813 -0.00087 -0.02698 -0.00381 51 2PY 0.12041 -0.00714 0.05769 -0.02088 -0.00100 52 2PZ 0.03844 -0.00818 -0.00304 -0.00655 0.00100 53 3S -0.08264 0.00465 -0.04587 0.03019 0.00166 54 3PX -0.00008 -0.03716 -0.00107 -0.01833 -0.00302 55 3PY 0.06401 -0.00125 0.03214 -0.01488 -0.00048 56 3PZ 0.02849 -0.00780 0.00350 -0.00187 0.00001 57 4XX -0.00162 0.00100 -0.00055 0.00043 0.00010 58 4YY 0.00636 0.00025 0.00569 -0.00309 -0.00024 59 4ZZ 0.00173 0.00001 -0.00049 -0.00076 0.00011 60 4XY 0.00037 -0.00236 0.00008 -0.00068 -0.00021 61 4XZ -0.00012 -0.00187 -0.00012 -0.00123 -0.00012 62 4YZ 0.00599 -0.00018 0.00008 -0.00063 0.00023 63 6 H 1S 0.05395 -0.00404 0.03261 -0.01494 -0.00107 64 2S 0.02830 -0.00471 0.02497 -0.01118 -0.00153 65 7 H 1S 0.12118 -0.06006 -0.03216 -0.10953 -0.00227 66 2S 0.02550 -0.03651 -0.02327 -0.06637 -0.00151 67 8 H 1S 0.11044 0.13179 -0.02691 0.00000 0.01524 68 2S 0.02106 0.08360 -0.01706 0.00000 0.00931 69 9 H 1S 0.12118 -0.06006 -0.03216 0.10953 -0.00227 70 2S 0.02550 -0.03651 -0.02327 0.06637 -0.00151 11 12 13 14 15 11 4YY 0.00160 12 4ZZ -0.00063 0.00157 13 4XY 0.00002 0.00022 0.00020 14 4XZ 0.00000 0.00000 0.00000 0.00085 15 4YZ 0.00000 0.00000 0.00000 0.00044 0.00031 16 2 C 1S -0.00810 0.00317 -0.00005 0.00000 0.00000 17 2S 0.01746 -0.00827 0.00013 0.00000 0.00000 18 2PX -0.00025 -0.00289 0.00486 0.00000 0.00000 19 2PY -0.01382 0.01054 -0.00027 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00100 0.00482 21 3S 0.01305 -0.00867 -0.00011 0.00000 0.00000 22 3PX 0.00004 -0.00111 0.00216 0.00000 0.00000 23 3PY -0.00537 0.00281 -0.00006 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00185 -0.00101 25 4XX -0.00059 0.00006 0.00000 0.00000 0.00000 26 4YY -0.00014 -0.00019 0.00002 0.00000 0.00000 27 4ZZ -0.00080 0.00097 -0.00003 0.00000 0.00000 28 4XY 0.00007 0.00084 0.00056 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00025 0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00077 0.00088 31 3 O 1S -0.00020 -0.00107 0.00006 -0.00047 -0.00126 32 2S -0.00008 0.00231 -0.00017 0.00099 0.00285 33 2PX 0.00041 0.00350 0.00717 0.00216 0.00000 34 2PY -0.00047 -0.00308 0.00007 -0.00185 -0.00365 35 2PZ -0.00275 0.00077 -0.00011 -0.00011 -0.00324 36 3S -0.00302 0.00518 -0.00011 0.00326 0.00371 37 3PX 0.00026 0.00282 0.00461 0.00156 0.00003 38 3PY 0.00048 -0.00221 -0.00003 -0.00132 -0.00189 39 3PZ -0.00169 0.00053 -0.00013 -0.00025 -0.00162 40 4XX -0.00013 -0.00001 -0.00001 0.00001 -0.00006 41 4YY 0.00030 -0.00043 -0.00001 -0.00027 -0.00026 42 4ZZ 0.00030 -0.00012 -0.00001 -0.00006 0.00009 43 4XY 0.00002 0.00018 0.00013 0.00003 -0.00001 44 4XZ -0.00001 -0.00013 -0.00046 -0.00009 0.00000 45 4YZ 0.00043 -0.00011 0.00000 0.00005 0.00011 46 4 H 1S 0.00087 -0.00182 0.00011 -0.00116 -0.00145 47 2S 0.00189 -0.00191 0.00011 -0.00100 -0.00105 48 5 O 1S -0.00020 -0.00107 0.00006 0.00047 0.00126 49 2S -0.00008 0.00231 -0.00017 -0.00099 -0.00285 50 2PX 0.00041 0.00350 0.00717 -0.00216 0.00000 51 2PY -0.00047 -0.00308 0.00007 0.00185 0.00365 52 2PZ 0.00275 -0.00077 0.00011 -0.00011 -0.00324 53 3S -0.00302 0.00518 -0.00011 -0.00326 -0.00371 54 3PX 0.00026 0.00282 0.00461 -0.00156 -0.00003 55 3PY 0.00048 -0.00221 -0.00003 0.00132 0.00189 56 3PZ 0.00169 -0.00053 0.00013 -0.00025 -0.00162 57 4XX -0.00013 -0.00001 -0.00001 -0.00001 0.00006 58 4YY 0.00030 -0.00043 -0.00001 0.00027 0.00026 59 4ZZ 0.00030 -0.00012 -0.00001 0.00006 -0.00009 60 4XY 0.00002 0.00018 0.00013 -0.00003 0.00001 61 4XZ 0.00001 0.00013 0.00046 -0.00009 0.00000 62 4YZ -0.00043 0.00011 0.00000 0.00005 0.00011 63 6 H 1S 0.00087 -0.00182 0.00011 0.00116 0.00145 64 2S 0.00189 -0.00191 0.00011 0.00100 0.00105 65 7 H 1S -0.00610 0.00956 0.00148 0.00976 0.00514 66 2S -0.00371 0.00590 0.00092 0.00612 0.00330 67 8 H 1S -0.00708 -0.00675 -0.00291 0.00000 0.00000 68 2S -0.00389 -0.00468 -0.00198 0.00000 0.00000 69 9 H 1S -0.00610 0.00956 0.00148 -0.00976 -0.00514 70 2S -0.00371 0.00590 0.00092 -0.00612 -0.00330 16 17 18 19 20 16 2 C 1S 2.05171 17 2S -0.08126 0.39775 18 2PX 0.00020 -0.00145 0.24697 19 2PY 0.02643 -0.06043 0.00324 0.48070 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36509 21 3S -0.10966 0.21855 0.00442 -0.12377 0.00000 22 3PX -0.00079 0.00148 0.10536 -0.00025 0.00000 23 3PY 0.02936 -0.04002 -0.00004 0.12760 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00894 25 4XX -0.00890 -0.02252 0.00036 -0.00901 0.00000 26 4YY -0.01529 -0.00473 -0.00068 -0.01154 0.00000 27 4ZZ -0.01415 -0.00567 0.00039 0.02589 0.00000 28 4XY 0.00002 0.00007 0.01054 0.00014 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00057 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03311 31 3 O 1S 0.00965 -0.01015 -0.00026 -0.02723 -0.04429 32 2S -0.01769 0.01820 0.00134 0.06371 0.09745 33 2PX 0.00063 -0.00151 0.24331 -0.00368 -0.00140 34 2PY 0.03369 -0.06989 -0.00562 -0.06088 -0.14788 35 2PZ 0.08141 -0.18640 -0.00185 -0.19842 -0.27849 36 3S 0.00471 -0.05047 -0.00165 0.05708 0.07118 37 3PX 0.00064 -0.00137 0.14828 -0.00137 -0.00044 38 3PY 0.00916 -0.01751 -0.00238 -0.03121 -0.06030 39 3PZ 0.04606 -0.09566 0.00036 -0.09285 -0.14343 40 4XX 0.00312 -0.00434 0.00055 -0.00267 -0.00510 41 4YY 0.00212 -0.00437 -0.00014 -0.01574 -0.00902 42 4ZZ -0.00844 0.01682 0.00033 0.01572 0.01086 43 4XY -0.00001 -0.00002 0.00252 -0.00030 -0.00013 44 4XZ -0.00006 0.00011 -0.01726 -0.00009 -0.00011 45 4YZ -0.00317 0.00497 0.00009 -0.00909 0.00223 46 4 H 1S 0.01014 -0.02323 -0.00062 -0.04522 -0.05091 47 2S -0.00170 0.00624 -0.00131 -0.05055 -0.02824 48 5 O 1S 0.00965 -0.01015 -0.00026 -0.02723 0.04429 49 2S -0.01769 0.01820 0.00134 0.06371 -0.09745 50 2PX 0.00063 -0.00151 0.24331 -0.00368 0.00140 51 2PY 0.03369 -0.06989 -0.00562 -0.06088 0.14788 52 2PZ -0.08141 0.18640 0.00185 0.19842 -0.27849 53 3S 0.00471 -0.05047 -0.00165 0.05708 -0.07118 54 3PX 0.00064 -0.00137 0.14828 -0.00137 0.00044 55 3PY 0.00916 -0.01751 -0.00238 -0.03121 0.06030 56 3PZ -0.04606 0.09566 -0.00036 0.09285 -0.14343 57 4XX 0.00312 -0.00434 0.00055 -0.00267 0.00510 58 4YY 0.00212 -0.00437 -0.00014 -0.01574 0.00902 59 4ZZ -0.00844 0.01682 0.00033 0.01572 -0.01086 60 4XY -0.00001 -0.00002 0.00252 -0.00030 0.00013 61 4XZ 0.00006 -0.00011 0.01726 0.00009 -0.00011 62 4YZ 0.00317 -0.00497 -0.00009 0.00909 0.00223 63 6 H 1S 0.01014 -0.02323 -0.00062 -0.04522 0.05091 64 2S -0.00170 0.00624 -0.00131 -0.05055 0.02824 65 7 H 1S 0.00940 -0.02662 -0.01955 0.03421 -0.00678 66 2S 0.01489 -0.03517 -0.00953 0.04336 0.00509 67 8 H 1S 0.00849 -0.02664 0.04172 0.03352 0.00000 68 2S 0.01094 -0.02625 0.02264 0.04313 0.00000 69 9 H 1S 0.00940 -0.02662 -0.01955 0.03421 0.00678 70 2S 0.01489 -0.03517 -0.00953 0.04336 -0.00509 21 22 23 24 25 21 3S 0.16045 22 3PX 0.00339 0.04506 23 3PY -0.04134 0.00010 0.05990 24 3PZ 0.00000 0.00000 0.00000 0.01484 25 4XX -0.00810 0.00012 0.00033 0.00000 0.00184 26 4YY -0.00053 -0.00008 0.00453 0.00000 0.00099 27 4ZZ -0.00943 -0.00019 -0.00181 0.00000 -0.00078 28 4XY -0.00091 0.00479 -0.00008 0.00000 -0.00003 29 4XZ 0.00000 0.00000 0.00000 -0.00156 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00672 0.00000 31 3 O 1S 0.02062 0.00083 0.01424 0.00254 0.00370 32 2S -0.05919 -0.00143 -0.03428 -0.01770 -0.00811 33 2PX -0.00232 0.10578 -0.00169 -0.01601 0.00028 34 2PY -0.03728 -0.00081 0.05230 -0.04125 0.00839 35 2PZ -0.07654 -0.00244 -0.07825 0.03969 0.01340 36 3S -0.10022 -0.00362 -0.05593 -0.02165 -0.00542 37 3PX -0.00257 0.06465 -0.00115 -0.01114 0.00013 38 3PY -0.00792 -0.00013 0.02739 -0.02210 0.00338 39 3PZ -0.04033 -0.00091 -0.04200 0.02791 0.00643 40 4XX -0.00096 0.00019 -0.00103 0.00171 0.00033 41 4YY -0.00216 -0.00002 -0.00191 -0.00134 0.00062 42 4ZZ 0.00718 0.00025 0.00533 -0.00069 -0.00122 43 4XY -0.00026 0.00114 -0.00003 -0.00037 0.00000 44 4XZ 0.00006 -0.00747 0.00002 0.00073 -0.00002 45 4YZ 0.00380 -0.00003 -0.00673 0.00251 -0.00028 46 4 H 1S -0.02130 0.00032 0.01309 -0.02377 0.00289 47 2S 0.01291 0.00015 0.00294 -0.00307 0.00183 48 5 O 1S 0.02062 0.00083 0.01424 -0.00254 0.00370 49 2S -0.05919 -0.00143 -0.03428 0.01770 -0.00811 50 2PX -0.00232 0.10578 -0.00169 0.01601 0.00028 51 2PY -0.03728 -0.00081 0.05230 0.04125 0.00839 52 2PZ 0.07654 0.00244 0.07825 0.03969 -0.01340 53 3S -0.10022 -0.00362 -0.05593 0.02165 -0.00542 54 3PX -0.00257 0.06465 -0.00115 0.01114 0.00013 55 3PY -0.00792 -0.00013 0.02739 0.02210 0.00338 56 3PZ 0.04033 0.00091 0.04200 0.02791 -0.00643 57 4XX -0.00096 0.00019 -0.00103 -0.00171 0.00033 58 4YY -0.00216 -0.00002 -0.00191 0.00134 0.00062 59 4ZZ 0.00718 0.00025 0.00533 0.00069 -0.00122 60 4XY -0.00026 0.00114 -0.00003 0.00037 0.00000 61 4XZ -0.00006 0.00747 -0.00002 0.00073 0.00002 62 4YZ -0.00380 0.00003 0.00673 0.00251 0.00028 63 6 H 1S -0.02130 0.00032 0.01309 0.02377 0.00289 64 2S 0.01291 0.00015 0.00294 0.00307 0.00183 65 7 H 1S -0.04503 -0.00721 0.01861 -0.02154 -0.00063 66 2S -0.03755 -0.00364 0.01024 -0.01460 0.00012 67 8 H 1S -0.02444 0.01442 0.02126 0.00000 0.00029 68 2S -0.01887 0.00736 0.01409 0.00000 0.00036 69 9 H 1S -0.04503 -0.00721 0.01861 0.02154 -0.00063 70 2S -0.03755 -0.00364 0.01024 0.01460 0.00012 26 27 28 29 30 26 4YY 0.00300 27 4ZZ -0.00315 0.00487 28 4XY 0.00001 0.00001 0.00167 29 4XZ 0.00000 0.00000 0.00000 0.00361 30 4YZ 0.00000 0.00000 0.00000 0.00004 0.00555 31 3 O 1S 0.00438 -0.00871 -0.00003 -0.00014 -0.00784 32 2S -0.01020 0.01934 -0.00012 0.00013 0.01629 33 2PX 0.00002 -0.00026 0.01860 0.04051 -0.00097 34 2PY 0.02639 -0.02959 0.00004 -0.00076 0.00409 35 2PZ -0.00320 0.00465 -0.00041 -0.00051 -0.03779 36 3S -0.01660 0.02894 0.00032 0.00116 0.01606 37 3PX -0.00009 0.00001 0.01216 0.02833 -0.00064 38 3PY 0.01367 -0.01585 -0.00026 -0.00074 0.00370 39 3PZ -0.00345 0.00456 -0.00047 -0.00049 -0.02233 40 4XX -0.00021 0.00017 -0.00006 -0.00002 -0.00108 41 4YY 0.00157 -0.00181 -0.00005 -0.00009 -0.00017 42 4ZZ -0.00001 -0.00008 -0.00002 -0.00004 0.00114 43 4XY 0.00005 -0.00005 0.00039 0.00077 0.00000 44 4XZ 0.00002 0.00000 -0.00116 -0.00180 0.00002 45 4YZ -0.00113 0.00107 0.00000 0.00004 -0.00079 46 4 H 1S 0.01233 -0.01312 0.00025 0.00009 0.00528 47 2S 0.00698 -0.00960 0.00023 0.00006 -0.00133 48 5 O 1S 0.00438 -0.00871 -0.00003 0.00014 0.00784 49 2S -0.01020 0.01934 -0.00012 -0.00013 -0.01629 50 2PX 0.00002 -0.00026 0.01860 -0.04051 0.00097 51 2PY 0.02639 -0.02959 0.00004 0.00076 -0.00409 52 2PZ 0.00320 -0.00465 0.00041 -0.00051 -0.03779 53 3S -0.01660 0.02894 0.00032 -0.00116 -0.01606 54 3PX -0.00009 0.00001 0.01216 -0.02833 0.00064 55 3PY 0.01367 -0.01585 -0.00026 0.00074 -0.00370 56 3PZ 0.00345 -0.00456 0.00047 -0.00049 -0.02233 57 4XX -0.00021 0.00017 -0.00006 0.00002 0.00108 58 4YY 0.00157 -0.00181 -0.00005 0.00009 0.00017 59 4ZZ -0.00001 -0.00008 -0.00002 0.00004 -0.00114 60 4XY 0.00005 -0.00005 0.00039 -0.00077 0.00000 61 4XZ -0.00002 0.00000 0.00116 -0.00180 0.00002 62 4YZ 0.00113 -0.00107 0.00000 0.00004 -0.00079 63 6 H 1S 0.01233 -0.01312 0.00025 -0.00009 -0.00528 64 2S 0.00698 -0.00960 0.00023 -0.00006 0.00133 65 7 H 1S 0.00319 0.00194 0.00539 0.00078 0.00981 66 2S -0.00114 0.00460 0.00348 0.00209 0.00703 67 8 H 1S 0.00304 0.00113 -0.01136 0.00000 0.00000 68 2S -0.00058 0.00299 -0.00739 0.00000 0.00000 69 9 H 1S 0.00319 0.00194 0.00539 -0.00078 -0.00981 70 2S -0.00114 0.00460 0.00348 -0.00209 -0.00703 31 32 33 34 35 31 3 O 1S 2.07388 32 2S -0.18005 0.52005 33 2PX 0.00041 -0.00324 0.75096 34 2PY 0.01865 -0.04193 -0.00223 0.61976 35 2PZ -0.03871 0.09156 -0.00125 -0.08660 0.67571 36 3S -0.22209 0.56208 0.00756 -0.10538 0.19947 37 3PX 0.00003 -0.00197 0.50406 -0.00375 -0.00063 38 3PY 0.01070 -0.02962 -0.00668 0.31944 -0.07932 39 3PZ -0.02753 0.06359 -0.00448 -0.10035 0.38654 40 4XX -0.01349 -0.00665 -0.00016 -0.00862 0.01274 41 4YY -0.02324 0.01490 -0.00052 0.03429 0.01436 42 4ZZ -0.01301 -0.00806 -0.00087 -0.00116 -0.03635 43 4XY -0.00023 0.00043 0.01308 0.00103 -0.00003 44 4XZ -0.00007 0.00027 -0.04014 0.00020 0.00053 45 4YZ -0.00410 0.00978 0.00037 -0.02813 0.01957 46 4 H 1S -0.03609 0.08154 0.00710 0.31360 -0.02130 47 2S 0.01211 -0.03253 0.00432 0.11949 -0.00869 48 5 O 1S 0.00136 -0.00281 0.00012 0.00947 -0.01166 49 2S -0.00281 0.00922 0.00110 -0.01783 0.02376 50 2PX 0.00012 0.00110 -0.16099 0.00244 -0.00088 51 2PY 0.00947 -0.01783 0.00244 -0.00782 0.02871 52 2PZ 0.01166 -0.02376 0.00088 -0.02871 0.14573 53 3S -0.01833 0.03713 -0.00857 -0.08475 0.07821 54 3PX -0.00012 0.00115 -0.13349 0.00184 -0.00039 55 3PY 0.00656 -0.01066 0.00363 -0.00763 0.02338 56 3PZ 0.00175 -0.00278 -0.00109 -0.03266 0.10990 57 4XX -0.00017 0.00101 0.00010 0.00211 -0.00384 58 4YY 0.00116 -0.00172 0.00050 0.00571 0.00177 59 4ZZ -0.00041 0.00107 0.00049 -0.00010 -0.00549 60 4XY 0.00003 -0.00006 -0.00434 0.00012 0.00005 61 4XZ -0.00001 0.00009 -0.00047 -0.00010 0.00009 62 4YZ 0.00064 -0.00105 0.00022 -0.00235 0.00309 63 6 H 1S 0.00556 -0.01078 -0.00042 0.00218 0.02845 64 2S 0.00338 -0.00722 -0.00042 0.02882 -0.00223 65 7 H 1S -0.00844 0.01836 0.02270 -0.02345 -0.00994 66 2S -0.01041 0.02287 0.03433 -0.03165 -0.00733 67 8 H 1S -0.00076 0.00427 -0.04744 -0.00087 -0.00293 68 2S -0.00277 0.00865 -0.03435 -0.00936 -0.00261 69 9 H 1S 0.00527 -0.01213 0.02135 0.01569 0.00292 70 2S -0.00199 0.00318 -0.00225 -0.00404 0.02071 36 37 38 39 40 36 3S 0.65352 37 3PX 0.00643 0.33971 38 3PY -0.06974 -0.00591 0.16713 39 3PZ 0.12457 -0.00293 -0.07124 0.22739 40 4XX -0.00428 -0.00013 -0.00500 0.00781 0.00061 41 4YY 0.01343 -0.00054 0.01692 0.00550 -0.00028 42 4ZZ -0.01516 -0.00063 0.00141 -0.01986 -0.00043 43 4XY 0.00062 0.00894 0.00039 -0.00020 -0.00004 44 4XZ -0.00012 -0.02657 0.00033 0.00045 0.00000 45 4YZ 0.01421 0.00034 -0.01509 0.01331 0.00053 46 4 H 1S 0.05447 0.00362 0.16054 -0.03671 -0.00571 47 2S -0.05372 0.00246 0.06253 -0.01476 -0.00120 48 5 O 1S -0.01833 -0.00012 0.00656 -0.00175 -0.00017 49 2S 0.03713 0.00115 -0.01066 0.00278 0.00101 50 2PX -0.00857 -0.13349 0.00363 0.00109 0.00010 51 2PY -0.08475 0.00184 -0.00763 0.03266 0.00211 52 2PZ -0.07821 0.00039 -0.02338 0.10990 0.00384 53 3S 0.09780 -0.00494 -0.04755 0.03448 0.00244 54 3PX -0.00494 -0.10602 0.00253 0.00075 0.00001 55 3PY -0.04755 0.00253 -0.00602 0.02291 0.00129 56 3PZ -0.03448 -0.00075 -0.02291 0.08029 0.00276 57 4XX 0.00244 0.00001 0.00129 -0.00276 -0.00013 58 4YY -0.00391 0.00031 0.00286 0.00021 0.00004 59 4ZZ -0.00360 0.00030 0.00017 -0.00161 -0.00013 60 4XY -0.00023 -0.00324 0.00007 0.00002 -0.00001 61 4XZ -0.00039 -0.00182 0.00004 0.00017 0.00002 62 4YZ -0.00458 0.00017 -0.00171 0.00347 0.00019 63 6 H 1S -0.03998 -0.00041 -0.00107 0.02073 0.00131 64 2S -0.02550 -0.00045 0.01512 -0.00138 -0.00024 65 7 H 1S 0.05450 0.01865 -0.01860 -0.00853 -0.00048 66 2S 0.05245 0.02570 -0.02105 -0.00509 -0.00019 67 8 H 1S 0.00199 -0.03780 0.00197 0.00241 0.00093 68 2S 0.00998 -0.02647 -0.00376 0.00204 0.00068 69 9 H 1S -0.02693 0.01662 0.00930 0.00313 -0.00042 70 2S 0.00199 -0.00056 -0.00283 0.01372 0.00023 41 42 43 44 45 41 4YY 0.00335 42 4ZZ -0.00110 0.00248 43 4XY 0.00007 -0.00004 0.00026 44 4XZ 0.00004 0.00001 -0.00066 0.00226 45 4YZ -0.00071 -0.00084 -0.00002 0.00000 0.00192 46 4 H 1S 0.02174 -0.00257 0.00081 -0.00029 -0.01196 47 2S 0.00730 -0.00028 0.00031 -0.00017 -0.00460 48 5 O 1S 0.00116 -0.00041 0.00003 0.00001 -0.00064 49 2S -0.00172 0.00107 -0.00006 -0.00009 0.00105 50 2PX 0.00050 0.00049 -0.00434 0.00047 -0.00022 51 2PY 0.00571 -0.00010 0.00012 0.00010 0.00235 52 2PZ -0.00177 0.00549 -0.00005 0.00009 0.00309 53 3S -0.00391 -0.00360 -0.00023 0.00039 0.00458 54 3PX 0.00031 0.00030 -0.00324 0.00182 -0.00017 55 3PY 0.00286 0.00017 0.00007 -0.00004 0.00171 56 3PZ -0.00021 0.00161 -0.00002 0.00017 0.00347 57 4XX 0.00004 -0.00013 -0.00001 -0.00002 -0.00019 58 4YY 0.00085 -0.00032 0.00002 -0.00001 0.00007 59 4ZZ -0.00032 0.00104 0.00000 -0.00002 -0.00015 60 4XY 0.00002 0.00000 -0.00008 0.00012 0.00000 61 4XZ 0.00001 0.00002 -0.00012 -0.00045 0.00000 62 4YZ -0.00007 0.00015 0.00000 0.00000 0.00000 63 6 H 1S 0.00373 -0.00051 0.00003 0.00007 0.00167 64 2S 0.00332 -0.00013 0.00008 0.00006 -0.00021 65 7 H 1S -0.00462 -0.00069 0.00109 -0.00076 -0.00058 66 2S -0.00410 -0.00066 0.00101 -0.00146 0.00001 67 8 H 1S -0.00046 0.00074 -0.00256 0.00162 -0.00137 68 2S -0.00111 0.00059 -0.00170 0.00131 -0.00079 69 9 H 1S 0.00148 0.00027 0.00137 -0.00074 -0.00144 70 2S 0.00022 -0.00078 0.00050 0.00016 -0.00030 46 47 48 49 50 46 4 H 1S 0.18121 47 2S 0.05868 0.02978 48 5 O 1S 0.00556 0.00338 2.07388 49 2S -0.01078 -0.00722 -0.18005 0.52005 50 2PX -0.00042 -0.00042 0.00041 -0.00324 0.75096 51 2PY 0.00218 0.02882 0.01865 -0.04193 -0.00223 52 2PZ -0.02845 0.00223 0.03871 -0.09156 0.00125 53 3S -0.03998 -0.02550 -0.22209 0.56208 0.00756 54 3PX -0.00041 -0.00045 0.00003 -0.00197 0.50406 55 3PY -0.00107 0.01512 0.01070 -0.02962 -0.00668 56 3PZ -0.02073 0.00138 0.02753 -0.06359 0.00448 57 4XX 0.00131 -0.00024 -0.01349 -0.00665 -0.00016 58 4YY 0.00373 0.00332 -0.02324 0.01490 -0.00052 59 4ZZ -0.00051 -0.00013 -0.01301 -0.00806 -0.00087 60 4XY 0.00003 0.00008 -0.00023 0.00043 0.01308 61 4XZ -0.00007 -0.00006 0.00007 -0.00027 0.04014 62 4YZ -0.00167 0.00021 0.00410 -0.00978 -0.00037 63 6 H 1S 0.00463 0.01740 -0.03609 0.08154 0.00710 64 2S 0.01740 0.01434 0.01211 -0.03253 0.00432 65 7 H 1S -0.01623 -0.01803 0.00527 -0.01213 0.02135 66 2S -0.01748 -0.01699 -0.00199 0.00318 -0.00225 67 8 H 1S -0.00435 -0.00870 -0.00076 0.00427 -0.04744 68 2S -0.00713 -0.00874 -0.00277 0.00865 -0.03435 69 9 H 1S 0.00775 0.00537 -0.00844 0.01836 0.02270 70 2S -0.00171 -0.00191 -0.01041 0.02287 0.03433 51 52 53 54 55 51 2PY 0.61976 52 2PZ 0.08660 0.67571 53 3S -0.10538 -0.19947 0.65352 54 3PX -0.00375 0.00063 0.00643 0.33971 55 3PY 0.31944 0.07932 -0.06974 -0.00591 0.16713 56 3PZ 0.10035 0.38654 -0.12457 0.00293 0.07124 57 4XX -0.00862 -0.01274 -0.00428 -0.00013 -0.00500 58 4YY 0.03429 -0.01436 0.01343 -0.00054 0.01692 59 4ZZ -0.00116 0.03635 -0.01516 -0.00063 0.00141 60 4XY 0.00103 0.00003 0.00062 0.00894 0.00039 61 4XZ -0.00020 0.00053 0.00012 0.02657 -0.00033 62 4YZ 0.02813 0.01957 -0.01421 -0.00034 0.01509 63 6 H 1S 0.31360 0.02130 0.05447 0.00362 0.16054 64 2S 0.11949 0.00869 -0.05372 0.00246 0.06253 65 7 H 1S 0.01569 -0.00292 -0.02693 0.01662 0.00930 66 2S -0.00404 -0.02071 0.00199 -0.00056 -0.00283 67 8 H 1S -0.00087 0.00293 0.00199 -0.03780 0.00197 68 2S -0.00936 0.00261 0.00998 -0.02647 -0.00376 69 9 H 1S -0.02345 0.00994 0.05450 0.01865 -0.01860 70 2S -0.03165 0.00733 0.05245 0.02570 -0.02105 56 57 58 59 60 56 3PZ 0.22739 57 4XX -0.00781 0.00061 58 4YY -0.00550 -0.00028 0.00335 59 4ZZ 0.01986 -0.00043 -0.00110 0.00248 60 4XY 0.00020 -0.00004 0.00007 -0.00004 0.00026 61 4XZ 0.00045 0.00000 -0.00004 -0.00001 0.00066 62 4YZ 0.01331 -0.00053 0.00071 0.00084 0.00002 63 6 H 1S 0.03671 -0.00571 0.02174 -0.00257 0.00081 64 2S 0.01476 -0.00120 0.00730 -0.00028 0.00031 65 7 H 1S -0.00313 -0.00042 0.00148 0.00027 0.00137 66 2S -0.01372 0.00023 0.00022 -0.00078 0.00050 67 8 H 1S -0.00241 0.00093 -0.00046 0.00074 -0.00256 68 2S -0.00204 0.00068 -0.00111 0.00059 -0.00170 69 9 H 1S 0.00853 -0.00048 -0.00462 -0.00069 0.00109 70 2S 0.00509 -0.00019 -0.00410 -0.00066 0.00101 61 62 63 64 65 61 4XZ 0.00226 62 4YZ 0.00000 0.00192 63 6 H 1S 0.00029 0.01196 0.18121 64 2S 0.00017 0.00460 0.05868 0.02978 65 7 H 1S 0.00074 0.00144 0.00775 0.00537 0.20455 66 2S -0.00016 0.00030 -0.00171 -0.00191 0.11267 67 8 H 1S -0.00162 0.00137 -0.00435 -0.00870 -0.01428 68 2S -0.00131 0.00079 -0.00713 -0.00874 -0.02526 69 9 H 1S 0.00076 0.00058 -0.01623 -0.01803 -0.02245 70 2S 0.00146 -0.00001 -0.01748 -0.01699 -0.02788 66 67 68 69 70 66 2S 0.07024 67 8 H 1S -0.02295 0.20206 68 2S -0.01702 0.11159 0.06805 69 9 H 1S -0.02788 -0.01428 -0.02526 0.20455 70 2S -0.01875 -0.02295 -0.01702 0.11267 0.07024 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05075 2 2S -0.01144 0.29847 3 2PX 0.00000 0.00000 0.42731 4 2PY 0.00000 0.00000 0.00000 0.35199 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44943 6 3S -0.03522 0.24050 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12571 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06735 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12447 10 4XX -0.00155 0.00085 0.00000 0.00000 0.00000 11 4YY -0.00124 -0.00416 0.00000 0.00000 0.00000 12 4ZZ -0.00159 0.00178 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00030 0.00000 -0.00213 0.00000 17 2S -0.00030 0.00806 0.00001 0.04396 0.00000 18 2PX 0.00000 0.00000 0.00700 0.00000 0.00000 19 2PY -0.00144 0.02500 0.00001 0.09013 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00232 21 3S 0.00014 0.00398 -0.00002 0.04423 0.00000 22 3PX 0.00000 0.00000 0.00673 0.00000 0.00000 23 3PY 0.00054 0.00289 0.00001 0.01984 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00881 25 4XX 0.00000 -0.00013 0.00000 -0.00019 0.00000 26 4YY -0.00021 0.00332 0.00000 0.00199 0.00000 27 4ZZ 0.00000 -0.00063 0.00000 -0.00228 0.00000 28 4XY 0.00000 0.00000 0.00230 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00011 -0.00003 33 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 34 2PY 0.00000 -0.00005 0.00000 -0.00023 -0.00007 35 2PZ 0.00000 -0.00001 0.00000 -0.00006 0.00000 36 3S 0.00003 -0.00083 0.00000 -0.00330 -0.00158 37 3PX 0.00000 0.00000 -0.00093 0.00000 0.00000 38 3PY 0.00006 -0.00127 0.00000 -0.00318 -0.00125 39 3PZ 0.00000 -0.00002 0.00000 -0.00023 -0.00010 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00018 0.00006 42 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00000 0.00051 0.00008 48 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 0.00000 -0.00011 -0.00003 50 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 51 2PY 0.00000 -0.00005 0.00000 -0.00023 -0.00007 52 2PZ 0.00000 -0.00001 0.00000 -0.00006 0.00000 53 3S 0.00003 -0.00083 0.00000 -0.00330 -0.00158 54 3PX 0.00000 0.00000 -0.00093 0.00000 0.00000 55 3PY 0.00006 -0.00127 0.00000 -0.00318 -0.00125 56 3PZ 0.00000 -0.00002 0.00000 -0.00023 -0.00010 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00003 0.00000 0.00018 0.00006 59 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00009 0.00000 0.00051 0.00008 65 7 H 1S -0.00183 0.02937 0.01895 0.01188 0.06884 66 2S -0.00055 0.01020 0.00845 0.00596 0.03064 67 8 H 1S -0.00168 0.02740 0.08721 0.00881 0.00000 68 2S -0.00037 0.00853 0.04026 0.00405 0.00000 69 9 H 1S -0.00183 0.02937 0.01895 0.01188 0.06884 70 2S -0.00055 0.01020 0.00845 0.00596 0.03064 6 7 8 9 10 6 3S 0.34730 7 3PX 0.00000 0.11538 8 3PY 0.00000 0.00000 0.04504 9 3PZ 0.00000 0.00000 0.00000 0.10821 10 4XX 0.00241 0.00000 0.00000 0.00000 0.00152 11 4YY -0.00506 0.00000 0.00000 0.00000 -0.00020 12 4ZZ 0.00329 0.00000 0.00000 0.00000 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00014 0.00000 -0.00173 0.00000 0.00000 17 2S 0.00417 0.00003 0.02716 0.00000 -0.00039 18 2PX -0.00001 0.00626 0.00000 0.00000 0.00000 19 2PY 0.01330 0.00001 0.02283 0.00000 -0.00099 20 2PZ 0.00000 0.00000 0.00000 0.00407 0.00000 21 3S -0.01113 -0.00002 0.03240 0.00000 -0.00107 22 3PX 0.00000 0.00530 0.00000 0.00000 0.00000 23 3PY -0.02360 0.00000 0.00343 0.00000 -0.00136 24 3PZ 0.00000 0.00000 0.00000 0.00923 0.00000 25 4XX 0.00002 0.00000 0.00030 0.00000 0.00001 26 4YY 0.00651 0.00000 0.00213 0.00000 -0.00001 27 4ZZ -0.00368 0.00000 -0.00449 0.00000 0.00001 28 4XY 0.00000 0.00152 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00112 0.00000 31 3 O 1S 0.00009 0.00000 0.00013 0.00003 0.00000 32 2S -0.00171 0.00000 -0.00223 -0.00028 0.00000 33 2PX 0.00000 -0.00086 0.00000 0.00000 0.00000 34 2PY -0.00347 0.00000 -0.00361 -0.00092 0.00000 35 2PZ 0.00061 0.00000 -0.00013 0.00004 0.00000 36 3S -0.00988 0.00000 -0.01089 -0.00393 0.00002 37 3PX 0.00000 -0.00432 0.00000 0.00000 0.00000 38 3PY -0.01201 0.00000 -0.00824 -0.00304 0.00002 39 3PZ 0.00293 0.00000 0.00072 -0.00001 0.00000 40 4XX -0.00006 0.00000 -0.00006 -0.00002 0.00000 41 4YY 0.00047 0.00000 0.00087 0.00033 0.00000 42 4ZZ 0.00008 0.00000 -0.00006 0.00004 0.00000 43 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 45 4YZ -0.00020 0.00000 -0.00001 -0.00001 0.00000 46 4 H 1S 0.00021 0.00000 0.00048 0.00008 0.00000 47 2S 0.00123 0.00000 0.00253 0.00042 -0.00001 48 5 O 1S 0.00009 0.00000 0.00013 0.00003 0.00000 49 2S -0.00171 0.00000 -0.00223 -0.00028 0.00000 50 2PX 0.00000 -0.00086 0.00000 0.00000 0.00000 51 2PY -0.00347 0.00000 -0.00361 -0.00092 0.00000 52 2PZ 0.00061 0.00000 -0.00013 0.00004 0.00000 53 3S -0.00988 0.00000 -0.01089 -0.00393 0.00002 54 3PX 0.00000 -0.00432 0.00000 0.00000 0.00000 55 3PY -0.01201 0.00000 -0.00824 -0.00304 0.00002 56 3PZ 0.00293 0.00000 0.00072 -0.00001 0.00000 57 4XX -0.00006 0.00000 -0.00006 -0.00002 0.00000 58 4YY 0.00047 0.00000 0.00087 0.00033 0.00000 59 4ZZ 0.00008 0.00000 -0.00006 0.00004 0.00000 60 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 61 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 62 4YZ -0.00020 0.00000 -0.00001 -0.00001 0.00000 63 6 H 1S 0.00021 0.00000 0.00048 0.00008 0.00000 64 2S 0.00123 0.00000 0.00253 0.00042 -0.00001 65 7 H 1S 0.04560 0.01352 0.00579 0.04673 -0.00041 66 2S 0.01794 0.00931 0.00474 0.03206 -0.00055 67 8 H 1S 0.04117 0.06463 0.00416 0.00000 0.00637 68 2S 0.01473 0.04660 0.00299 0.00000 0.00392 69 9 H 1S 0.04560 0.01352 0.00579 0.04673 -0.00041 70 2S 0.01794 0.00931 0.00474 0.03206 -0.00055 11 12 13 14 15 11 4YY 0.00160 12 4ZZ -0.00021 0.00157 13 4XY 0.00000 0.00000 0.00020 14 4XZ 0.00000 0.00000 0.00000 0.00085 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 16 2 C 1S -0.00021 0.00000 0.00000 0.00000 0.00000 17 2S 0.00448 -0.00050 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00062 0.00000 0.00000 19 2PY 0.00482 -0.00106 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00061 21 3S 0.00405 -0.00185 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00032 0.00000 0.00000 23 3PY 0.00224 -0.00113 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 25 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00006 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00009 0.00004 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00011 0.00010 0.00000 0.00000 0.00009 37 3PX 0.00000 0.00000 0.00010 0.00002 0.00000 38 3PY -0.00004 0.00013 0.00000 0.00000 0.00012 39 3PZ 0.00011 -0.00001 0.00000 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 48 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.00011 0.00010 0.00000 0.00000 0.00009 54 3PX 0.00000 0.00000 0.00010 0.00002 0.00000 55 3PY -0.00004 0.00013 0.00000 0.00000 0.00012 56 3PZ 0.00011 -0.00001 0.00000 0.00000 0.00003 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 65 7 H 1S -0.00097 0.00334 0.00013 0.00207 0.00087 66 2S -0.00134 0.00240 0.00002 0.00031 0.00013 67 8 H 1S -0.00102 -0.00077 0.00048 0.00000 0.00000 68 2S -0.00138 -0.00163 0.00008 0.00000 0.00000 69 9 H 1S -0.00097 0.00334 0.00013 0.00207 0.00087 70 2S -0.00134 0.00240 0.00002 0.00031 0.00013 16 17 18 19 20 16 2 C 1S 2.05171 17 2S -0.01780 0.39775 18 2PX 0.00000 0.00000 0.24697 19 2PY 0.00000 0.00000 0.00000 0.48070 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36509 21 3S -0.02021 0.17752 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06003 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07270 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00509 25 4XX -0.00070 -0.01599 0.00000 0.00000 0.00000 26 4YY -0.00121 -0.00336 0.00000 0.00000 0.00000 27 4ZZ -0.00112 -0.00403 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 -0.00015 0.00000 -0.00042 -0.00129 32 2S -0.00008 0.00249 0.00000 0.00672 0.01947 33 2PX 0.00000 0.00000 0.01680 0.00000 0.00000 34 2PY -0.00019 0.00557 0.00001 -0.00003 0.01920 35 2PZ -0.00085 0.02815 0.00000 0.02577 0.04924 36 3S 0.00026 -0.01673 0.00000 0.00839 0.01980 37 3PX 0.00000 0.00000 0.03686 0.00000 0.00000 38 3PY -0.00057 0.00446 0.00000 -0.00400 0.01374 39 3PZ -0.00545 0.04613 0.00000 0.02115 0.02619 40 4XX 0.00001 -0.00048 0.00000 -0.00020 -0.00073 41 4YY 0.00003 -0.00073 0.00000 -0.00023 -0.00220 42 4ZZ -0.00046 0.00526 0.00000 0.00417 0.00310 43 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00324 0.00000 0.00000 45 4YZ -0.00015 0.00092 0.00000 0.00013 0.00051 46 4 H 1S 0.00000 -0.00041 0.00000 -0.00129 -0.00104 47 2S -0.00004 0.00096 0.00000 -0.00600 -0.00240 48 5 O 1S 0.00000 -0.00015 0.00000 -0.00042 -0.00129 49 2S -0.00008 0.00249 0.00000 0.00672 0.01947 50 2PX 0.00000 0.00000 0.01680 0.00000 0.00000 51 2PY -0.00019 0.00557 0.00001 -0.00003 0.01920 52 2PZ -0.00085 0.02815 0.00000 0.02577 0.04924 53 3S 0.00026 -0.01673 0.00000 0.00839 0.01980 54 3PX 0.00000 0.00000 0.03686 0.00000 0.00000 55 3PY -0.00057 0.00446 0.00000 -0.00400 0.01374 56 3PZ -0.00545 0.04613 0.00000 0.02115 0.02619 57 4XX 0.00001 -0.00048 0.00000 -0.00020 -0.00073 58 4YY 0.00003 -0.00073 0.00000 -0.00023 -0.00220 59 4ZZ -0.00046 0.00526 0.00000 0.00417 0.00310 60 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00324 0.00000 0.00000 62 4YZ -0.00015 0.00092 0.00000 0.00013 0.00051 63 6 H 1S 0.00000 -0.00041 0.00000 -0.00129 -0.00104 64 2S -0.00004 0.00096 0.00000 -0.00600 -0.00240 65 7 H 1S 0.00000 -0.00022 0.00008 -0.00053 0.00005 66 2S 0.00022 -0.00395 0.00024 -0.00439 -0.00025 67 8 H 1S 0.00000 -0.00025 0.00042 -0.00057 0.00000 68 2S 0.00017 -0.00309 0.00137 -0.00446 0.00000 69 9 H 1S 0.00000 -0.00022 0.00008 -0.00053 0.00005 70 2S 0.00022 -0.00395 0.00024 -0.00439 -0.00025 21 22 23 24 25 21 3S 0.16045 22 3PX 0.00000 0.04506 23 3PY 0.00000 0.00000 0.05990 24 3PZ 0.00000 0.00000 0.00000 0.01484 25 4XX -0.00510 0.00000 0.00000 0.00000 0.00184 26 4YY -0.00033 0.00000 0.00000 0.00000 0.00033 27 4ZZ -0.00594 0.00000 0.00000 0.00000 -0.00026 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00093 0.00000 0.00059 0.00020 0.00000 32 2S -0.01549 0.00000 -0.00712 -0.00696 -0.00032 33 2PX 0.00000 0.01493 0.00000 0.00002 0.00000 34 2PY 0.00246 0.00000 0.00458 0.00417 -0.00023 35 2PZ 0.00955 0.00000 0.00792 -0.00200 -0.00068 36 3S -0.05197 -0.00001 -0.01668 -0.01222 -0.00115 37 3PX 0.00001 0.03262 0.00000 0.00004 0.00000 38 3PY 0.00187 0.00000 0.01011 0.00567 -0.00063 39 3PZ 0.01800 0.00000 0.01077 0.00053 -0.00227 40 4XX -0.00026 0.00000 -0.00022 0.00069 0.00003 41 4YY -0.00064 0.00000 -0.00027 -0.00058 0.00004 42 4ZZ 0.00252 0.00000 0.00144 -0.00024 -0.00018 43 4XY 0.00000 -0.00009 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00110 0.00000 0.00000 0.00000 45 4YZ 0.00026 0.00000 0.00063 0.00006 -0.00003 46 4 H 1S -0.00227 0.00000 0.00276 -0.00359 0.00001 47 2S 0.00423 0.00000 0.00116 -0.00086 0.00018 48 5 O 1S 0.00093 0.00000 0.00059 0.00020 0.00000 49 2S -0.01549 0.00000 -0.00712 -0.00696 -0.00032 50 2PX 0.00000 0.01493 0.00000 0.00002 0.00000 51 2PY 0.00246 0.00000 0.00458 0.00417 -0.00023 52 2PZ 0.00955 0.00000 0.00792 -0.00200 -0.00068 53 3S -0.05197 -0.00001 -0.01668 -0.01222 -0.00115 54 3PX 0.00001 0.03262 0.00000 0.00004 0.00000 55 3PY 0.00187 0.00000 0.01011 0.00567 -0.00063 56 3PZ 0.01800 0.00000 0.01077 0.00053 -0.00227 57 4XX -0.00026 0.00000 -0.00022 0.00069 0.00003 58 4YY -0.00064 0.00000 -0.00027 -0.00058 0.00004 59 4ZZ 0.00252 0.00000 0.00144 -0.00024 -0.00018 60 4XY 0.00000 -0.00009 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00110 0.00000 0.00000 0.00000 62 4YZ 0.00026 0.00000 0.00063 0.00006 -0.00003 63 6 H 1S -0.00227 0.00000 0.00276 -0.00359 0.00001 64 2S 0.00423 0.00000 0.00116 -0.00086 0.00018 65 7 H 1S -0.00342 0.00032 -0.00327 0.00185 0.00000 66 2S -0.01000 0.00035 -0.00385 0.00267 0.00001 67 8 H 1S -0.00195 0.00152 -0.00383 0.00000 0.00000 68 2S -0.00519 0.00162 -0.00531 0.00000 0.00003 69 9 H 1S -0.00342 0.00032 -0.00327 0.00185 0.00000 70 2S -0.01000 0.00035 -0.00385 0.00267 0.00001 26 27 28 29 30 26 4YY 0.00300 27 4ZZ -0.00105 0.00487 28 4XY 0.00000 0.00000 0.00167 29 4XZ 0.00000 0.00000 0.00000 0.00361 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00555 31 3 O 1S 0.00004 -0.00029 0.00000 0.00000 -0.00023 32 2S -0.00097 0.00457 0.00000 0.00000 0.00293 33 2PX 0.00000 0.00000 0.00118 0.00488 0.00000 34 2PY 0.00006 0.00551 0.00000 0.00000 -0.00010 35 2PZ 0.00043 -0.00099 0.00000 0.00000 0.00803 36 3S -0.00412 0.00997 0.00000 0.00000 0.00196 37 3PX 0.00000 0.00000 0.00133 0.00585 0.00000 38 3PY -0.00128 0.00483 0.00000 0.00000 0.00036 39 3PZ 0.00143 -0.00154 0.00000 0.00000 0.00212 40 4XX -0.00001 0.00002 0.00000 0.00000 -0.00011 41 4YY 0.00010 -0.00054 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00033 43 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 44 4XZ 0.00000 0.00000 0.00021 0.00046 0.00000 45 4YZ 0.00000 0.00031 0.00000 0.00000 -0.00001 46 4 H 1S 0.00032 -0.00020 0.00000 0.00000 0.00014 47 2S 0.00105 -0.00121 0.00000 0.00000 -0.00008 48 5 O 1S 0.00004 -0.00029 0.00000 0.00000 -0.00023 49 2S -0.00097 0.00457 0.00000 0.00000 0.00293 50 2PX 0.00000 0.00000 0.00118 0.00488 0.00000 51 2PY 0.00006 0.00551 0.00000 0.00000 -0.00010 52 2PZ 0.00043 -0.00099 0.00000 0.00000 0.00803 53 3S -0.00412 0.00997 0.00000 0.00000 0.00196 54 3PX 0.00000 0.00000 0.00133 0.00585 0.00000 55 3PY -0.00128 0.00483 0.00000 0.00000 0.00036 56 3PZ 0.00143 -0.00154 0.00000 0.00000 0.00212 57 4XX -0.00001 0.00002 0.00000 0.00000 -0.00011 58 4YY 0.00010 -0.00054 0.00000 0.00000 0.00000 59 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00033 60 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 61 4XZ 0.00000 0.00000 0.00021 0.00046 0.00000 62 4YZ 0.00000 0.00031 0.00000 0.00000 -0.00001 63 6 H 1S 0.00032 -0.00020 0.00000 0.00000 0.00014 64 2S 0.00105 -0.00121 0.00000 0.00000 -0.00008 65 7 H 1S 0.00004 0.00001 0.00003 0.00000 0.00010 66 2S -0.00014 0.00038 0.00007 0.00002 0.00029 67 8 H 1S 0.00005 0.00000 0.00015 0.00000 0.00000 68 2S -0.00007 0.00023 0.00036 0.00000 0.00000 69 9 H 1S 0.00004 0.00001 0.00003 0.00000 0.00010 70 2S -0.00014 0.00038 0.00007 0.00002 0.00029 31 32 33 34 35 31 3 O 1S 2.07388 32 2S -0.04208 0.52005 33 2PX 0.00000 0.00000 0.75096 34 2PY 0.00000 0.00000 0.00000 0.61976 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.67571 36 3S -0.03715 0.42923 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.25280 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.16021 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.19386 40 4XX -0.00045 -0.00364 0.00000 0.00000 0.00000 41 4YY -0.00078 0.00815 0.00000 0.00000 0.00000 42 4ZZ -0.00044 -0.00441 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00115 0.01902 0.00004 0.08592 0.00004 47 2S 0.00081 -0.01211 0.00001 0.01768 0.00001 48 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 50 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00011 53 3S -0.00002 0.00057 0.00000 0.00000 -0.00157 54 3PX 0.00000 0.00000 -0.00120 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 -0.00007 0.00000 56 3PZ 0.00001 -0.00015 0.00000 0.00000 -0.00692 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 64 2S 0.00001 -0.00021 0.00000 0.00032 0.00006 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00008 -0.00002 0.00010 0.00002 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00009 -0.00014 0.00009 0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00001 0.00008 0.00001 0.00010 -0.00005 36 37 38 39 40 36 3S 0.65352 37 3PX 0.00000 0.33971 38 3PY 0.00000 0.00000 0.16713 39 3PZ 0.00000 0.00000 0.00000 0.22739 40 4XX -0.00299 0.00000 0.00000 0.00000 0.00061 41 4YY 0.00939 0.00000 0.00000 0.00000 -0.00009 42 4ZZ -0.01060 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.02258 0.00005 0.09299 0.00015 -0.00090 47 2S -0.03616 0.00003 0.03030 0.00005 -0.00047 48 5 O 1S -0.00002 0.00000 0.00000 0.00001 0.00000 49 2S 0.00057 0.00000 0.00000 -0.00015 0.00000 50 2PX 0.00000 -0.00120 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 52 2PZ -0.00157 0.00000 0.00000 -0.00692 0.00000 53 3S 0.00800 0.00000 0.00000 -0.00631 0.00004 54 3PX 0.00000 -0.00867 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 -0.00049 0.00000 0.00000 56 3PZ -0.00631 0.00000 0.00000 -0.02632 0.00015 57 4XX 0.00004 0.00000 0.00000 0.00015 0.00000 58 4YY -0.00006 0.00000 0.00000 -0.00001 0.00000 59 4ZZ -0.00021 0.00000 0.00000 0.00025 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 63 6 H 1S -0.00047 0.00000 -0.00002 -0.00077 0.00000 64 2S -0.00267 0.00000 0.00114 0.00024 -0.00001 65 7 H 1S 0.00003 -0.00001 0.00004 0.00001 0.00000 66 2S 0.00115 -0.00020 0.00083 0.00017 0.00000 67 8 H 1S 0.00001 -0.00015 -0.00002 -0.00001 0.00000 68 2S 0.00049 -0.00101 0.00033 -0.00008 0.00001 69 9 H 1S -0.00027 -0.00011 -0.00032 -0.00001 0.00000 70 2S 0.00019 0.00002 0.00050 -0.00023 0.00001 41 42 43 44 45 41 4YY 0.00335 42 4ZZ -0.00037 0.00248 43 4XY 0.00000 0.00000 0.00026 44 4XZ 0.00000 0.00000 0.00000 0.00226 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 46 4 H 1S 0.01173 -0.00041 0.00001 0.00000 0.00005 47 2S 0.00339 -0.00011 0.00000 0.00000 0.00000 48 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 53 3S -0.00006 -0.00021 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 56 3PZ -0.00001 0.00025 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00013 -0.00001 0.00000 0.00000 0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00004 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00003 0.00001 0.00002 -0.00001 -0.00001 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 -0.00002 0.00001 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.18121 47 2S 0.03863 0.02978 48 5 O 1S 0.00000 0.00001 2.07388 49 2S 0.00000 -0.00021 -0.04208 0.52005 50 2PX 0.00000 0.00000 0.00000 0.00000 0.75096 51 2PY 0.00000 0.00032 0.00000 0.00000 0.00000 52 2PZ -0.00001 0.00006 0.00000 0.00000 0.00000 53 3S -0.00047 -0.00267 -0.03715 0.42923 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 0.25280 55 3PY -0.00002 0.00114 0.00000 0.00000 0.00000 56 3PZ -0.00077 0.00024 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00001 -0.00045 -0.00364 0.00000 58 4YY 0.00000 0.00013 -0.00078 0.00815 0.00000 59 4ZZ 0.00000 -0.00001 -0.00044 -0.00441 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 63 6 H 1S 0.00001 0.00104 -0.00115 0.01902 0.00004 64 2S 0.00104 0.00327 0.00081 -0.01211 0.00001 65 7 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 66 2S -0.00001 -0.00016 -0.00001 0.00008 0.00001 67 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2S -0.00001 -0.00016 0.00000 0.00009 -0.00014 69 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00006 0.00000 0.00008 -0.00002 51 52 53 54 55 51 2PY 0.61976 52 2PZ 0.00000 0.67571 53 3S 0.00000 0.00000 0.65352 54 3PX 0.00000 0.00000 0.00000 0.33971 55 3PY 0.16021 0.00000 0.00000 0.00000 0.16713 56 3PZ 0.00000 0.19386 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00299 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00939 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.01060 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.08592 0.00004 0.02258 0.00005 0.09299 64 2S 0.01768 0.00001 -0.03616 0.00003 0.03030 65 7 H 1S 0.00000 0.00000 -0.00027 -0.00011 -0.00032 66 2S 0.00010 -0.00005 0.00019 0.00002 0.00050 67 8 H 1S 0.00000 0.00000 0.00001 -0.00015 -0.00002 68 2S 0.00009 0.00001 0.00049 -0.00101 0.00033 69 9 H 1S 0.00000 0.00000 0.00003 -0.00001 0.00004 70 2S 0.00010 0.00002 0.00115 -0.00020 0.00083 56 57 58 59 60 56 3PZ 0.22739 57 4XX 0.00000 0.00061 58 4YY 0.00000 -0.00009 0.00335 59 4ZZ 0.00000 -0.00014 -0.00037 0.00248 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00026 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00015 -0.00090 0.01173 -0.00041 0.00001 64 2S 0.00005 -0.00047 0.00339 -0.00011 0.00000 65 7 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00023 0.00001 0.00001 -0.00002 0.00001 67 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 68 2S -0.00008 0.00001 -0.00003 0.00001 0.00002 69 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 70 2S 0.00017 0.00000 -0.00004 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00226 62 4YZ 0.00000 0.00192 63 6 H 1S 0.00000 0.00005 0.18121 64 2S 0.00000 0.00000 0.03863 0.02978 65 7 H 1S 0.00000 0.00000 0.00000 0.00001 0.20455 66 2S 0.00000 0.00000 0.00000 -0.00006 0.07417 67 8 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00027 68 2S -0.00001 -0.00001 -0.00001 -0.00016 -0.00379 69 9 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00037 70 2S 0.00000 0.00000 -0.00001 -0.00016 -0.00396 66 67 68 69 70 66 2S 0.07024 67 8 H 1S -0.00345 0.20206 68 2S -0.00686 0.07346 0.06805 69 9 H 1S -0.00396 -0.00027 -0.00379 0.20455 70 2S -0.00730 -0.00345 -0.00686 0.07417 0.07024 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.67909 3 2PX 0.74944 4 2PY 0.65073 5 2PZ 0.78055 6 3S 0.67851 7 3PX 0.40081 8 3PY 0.18160 9 3PZ 0.39015 10 4XX 0.00756 11 4YY -0.00113 12 4ZZ 0.00973 13 4XY 0.00207 14 4XZ 0.00566 15 4YZ 0.00307 16 2 C 1S 1.99206 17 2S 0.75998 18 2PX 0.43662 19 2PY 0.79947 20 2PZ 0.65378 21 3S 0.28149 22 3PX 0.21900 23 3PY 0.14346 24 3PZ 0.00650 25 4XX -0.03032 26 4YY 0.00490 27 4ZZ 0.02321 28 4XY 0.01153 29 4XZ 0.02576 30 4YZ 0.04025 31 3 O 1S 1.99227 32 2S 0.91554 33 2PX 1.03939 34 2PY 0.91678 35 2PZ 0.98608 36 3S 0.93394 37 3PX 0.65277 38 3PY 0.45832 39 3PZ 0.50195 40 4XX -0.00930 41 4YY 0.03170 42 4ZZ 0.00208 43 4XY -0.00008 44 4XZ 0.00716 45 4YZ 0.00442 46 4 H 1S 0.44495 47 2S 0.07661 48 5 O 1S 1.99227 49 2S 0.91554 50 2PX 1.03939 51 2PY 0.91678 52 2PZ 0.98608 53 3S 0.93394 54 3PX 0.65277 55 3PY 0.45832 56 3PZ 0.50195 57 4XX -0.00930 58 4YY 0.03170 59 4ZZ 0.00208 60 4XY -0.00008 61 4XZ 0.00716 62 4YZ 0.00442 63 6 H 1S 0.44495 64 2S 0.07661 65 7 H 1S 0.50862 66 2S 0.22672 67 8 H 1S 0.50000 68 2S 0.22284 69 9 H 1S 0.50862 70 2S 0.22672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211114 0.369165 -0.071822 0.005630 -0.071822 0.005630 2 C 0.369165 4.299798 0.390639 -0.008578 0.390639 -0.008578 3 O -0.071822 0.390639 7.939971 0.233558 -0.058730 -0.002256 4 H 0.005630 -0.008578 0.233558 0.288247 -0.002256 0.005357 5 O -0.071822 0.390639 -0.058730 -0.002256 7.939971 0.233558 6 H 0.005630 -0.008578 -0.002256 0.005357 0.233558 0.288247 7 H 0.363611 -0.023298 0.002162 -0.000171 -0.000098 -0.000050 8 H 0.354534 -0.018798 -0.000412 -0.000180 -0.000412 -0.000180 9 H 0.363611 -0.023298 -0.000098 -0.000050 0.002162 -0.000171 7 8 9 1 C 0.363611 0.354534 0.363611 2 C -0.023298 -0.018798 -0.023298 3 O 0.002162 -0.000412 -0.000098 4 H -0.000171 -0.000180 -0.000050 5 O -0.000098 -0.000412 0.002162 6 H -0.000050 -0.000180 -0.000171 7 H 0.423126 -0.014368 -0.015579 8 H -0.014368 0.417024 -0.014368 9 H -0.015579 -0.014368 0.423126 Mulliken charges: 1 1 C -0.529652 2 C 0.632308 3 O -0.433013 4 H 0.478441 5 O -0.433013 6 H 0.478441 7 H 0.264664 8 H 0.277160 9 H 0.264664 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.276836 2 C 0.632308 3 O 0.045428 5 O 0.045428 Electronic spatial extent (au): = 252.4699 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1932 Y= 2.6542 Z= 0.0000 Tot= 2.6612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3577 YY= -7.1097 ZZ= -20.4674 XY= -0.0577 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0461 YY= 9.2019 ZZ= -4.1558 XY= -0.0577 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2562 YYY= 18.1478 ZZZ= 0.0000 XYY= 0.5675 XXY= 0.5581 XXZ= 0.0000 XZZ= -0.7959 YZZ= 7.2865 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2374 YYYY= -105.0344 ZZZZ= -108.1598 XXXY= -2.1081 XXXZ= 0.0000 YYYX= 0.1483 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.0183 XXZZ= -22.4371 YYZZ= -25.0956 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1144 N-N= 1.300120189915D+02 E-N=-7.885537361712D+02 KE= 2.273129615175D+02 Symmetry A' KE= 1.473368169247D+02 Symmetry A" KE= 7.997614459287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.483299 29.023514 2 O -19.483287 29.026218 3 O -10.623312 15.889153 4 O -10.410512 15.879400 5 O -1.413591 2.505129 6 O -1.335184 2.816265 7 O -1.019526 1.710688 8 O -0.894467 2.002038 9 O -0.891615 1.876309 10 O -0.746391 2.039796 11 O -0.738512 1.688119 12 O -0.655207 1.810629 13 O -0.643489 2.226276 14 O -0.619332 2.310932 15 O -0.616704 1.609047 16 O -0.615051 1.242967 17 V -0.277298 2.161131 18 V -0.191851 1.330836 19 V -0.138121 1.477279 20 V -0.066100 1.219266 21 V -0.027912 1.073042 22 V -0.027199 1.545866 23 V -0.001931 2.019448 24 V 0.028328 1.782318 25 V 0.141400 2.315020 26 V 0.290034 1.916072 27 V 0.299847 2.336779 28 V 0.323544 2.472289 29 V 0.331464 2.089352 30 V 0.396756 1.817786 31 V 0.413021 1.769274 32 V 0.515094 2.856702 33 V 0.520288 2.588314 34 V 0.578506 2.907964 35 V 0.643916 2.502344 36 V 0.646928 3.258579 37 V 0.686719 2.791736 38 V 0.698145 2.669841 39 V 0.736699 2.642172 40 V 0.745607 3.083595 41 V 0.760878 3.002196 42 V 0.861014 2.459335 43 V 0.989457 3.028882 44 V 1.092883 2.505106 45 V 1.094224 2.606366 46 V 1.139715 2.616634 47 V 1.285024 3.172530 48 V 1.339706 2.667476 49 V 1.445123 2.847574 50 V 1.463112 2.832365 51 V 1.491080 3.322574 52 V 1.551157 3.096778 53 V 1.598261 3.318706 54 V 1.695842 3.333698 55 V 1.759536 3.406718 56 V 1.925209 3.570328 57 V 1.960908 3.563481 58 V 1.998007 3.625514 59 V 2.042670 3.665500 60 V 2.175316 3.738051 61 V 2.287798 4.226222 62 V 2.326898 3.892349 63 V 2.461006 4.914190 64 V 2.547753 4.662273 65 V 2.665114 4.847779 66 V 2.727805 4.820263 67 V 3.547073 10.535448 68 V 3.775618 11.041007 69 V 3.871286 10.167245 70 V 4.186129 10.235708 Total kinetic energy from orbitals= 2.273129615175D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112155/Gau-8324.EIn" output file "/scratch/webmo-13362/112155/Gau-8324.EOu" message file "/scratch/webmo-13362/112155/Gau-8324.EMs" fchk file "/scratch/webmo-13362/112155/Gau-8324.EFC" mat. el file "/scratch/webmo-13362/112155/Gau-8324.EUF" Writing Wrt12E file "/scratch/webmo-13362/112155/Gau-8324.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C2H5O2(+1) carbonyl-protonated acetic acid Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.41049 2 C 1 s Val( 2s) 1.15058 -0.43569 3 C 1 s Ryd( 3s) 0.00032 1.10613 4 C 1 s Ryd( 4s) 0.00002 3.99304 5 C 1 px Val( 2p) 1.28433 -0.32467 6 C 1 px Ryd( 3p) 0.00057 0.41398 7 C 1 py Val( 2p) 1.03048 -0.29857 8 C 1 py Ryd( 3p) 0.00133 0.35914 9 C 1 pz Val( 2p) 1.31724 -0.31899 10 C 1 pz Ryd( 3p) 0.00272 0.46548 11 C 1 dxy Ryd( 3d) 0.00009 1.65256 12 C 1 dxz Ryd( 3d) 0.00109 1.80671 13 C 1 dyz Ryd( 3d) 0.00018 1.79818 14 C 1 dx2y2 Ryd( 3d) 0.00149 1.97512 15 C 1 dz2 Ryd( 3d) 0.00150 1.88604 16 C 2 s Cor( 1s) 2.00000 -10.62328 17 C 2 s Val( 2s) 0.81600 -0.40626 18 C 2 s Ryd( 3s) 0.00242 0.89160 19 C 2 s Ryd( 4s) 0.00039 3.27789 20 C 2 px Val( 2p) 0.64914 -0.39965 21 C 2 px Ryd( 3p) 0.00065 0.31981 22 C 2 py Val( 2p) 0.92280 -0.31447 23 C 2 py Ryd( 3p) 0.00218 0.40700 24 C 2 pz Val( 2p) 0.64254 -0.21766 25 C 2 pz Ryd( 3p) 0.01318 0.43627 26 C 2 dxy Ryd( 3d) 0.00153 1.65473 27 C 2 dxz Ryd( 3d) 0.00305 1.82962 28 C 2 dyz Ryd( 3d) 0.00342 2.11818 29 C 2 dx2y2 Ryd( 3d) 0.00069 2.02146 30 C 2 dz2 Ryd( 3d) 0.00264 2.27458 31 O 3 s Cor( 1s) 2.00000 -19.48326 32 O 3 s Val( 2s) 1.65122 -1.02441 33 O 3 s Ryd( 3s) 0.00029 1.58439 34 O 3 s Ryd( 4s) 0.00009 3.46101 35 O 3 px Val( 2p) 1.70960 -0.59702 36 O 3 px Ryd( 3p) 0.00045 0.70038 37 O 3 py Val( 2p) 1.56090 -0.60173 38 O 3 py Ryd( 3p) 0.00124 1.07146 39 O 3 pz Val( 2p) 1.65476 -0.61146 40 O 3 pz Ryd( 3p) 0.00213 0.80835 41 O 3 dxy Ryd( 3d) 0.00010 1.47132 42 O 3 dxz Ryd( 3d) 0.00354 1.61997 43 O 3 dyz Ryd( 3d) 0.00297 1.92288 44 O 3 dx2y2 Ryd( 3d) 0.00213 1.88629 45 O 3 dz2 Ryd( 3d) 0.00400 2.02089 46 H 4 s Val( 1s) 0.45288 -0.11456 47 H 4 s Ryd( 2s) 0.00134 0.42136 48 O 5 s Cor( 1s) 2.00000 -19.48326 49 O 5 s Val( 2s) 1.65122 -1.02441 50 O 5 s Ryd( 3s) 0.00029 1.58439 51 O 5 s Ryd( 4s) 0.00009 3.46101 52 O 5 px Val( 2p) 1.70960 -0.59702 53 O 5 px Ryd( 3p) 0.00045 0.70038 54 O 5 py Val( 2p) 1.56090 -0.60173 55 O 5 py Ryd( 3p) 0.00124 1.07146 56 O 5 pz Val( 2p) 1.65476 -0.61146 57 O 5 pz Ryd( 3p) 0.00213 0.80835 58 O 5 dxy Ryd( 3d) 0.00010 1.47132 59 O 5 dxz Ryd( 3d) 0.00354 1.61997 60 O 5 dyz Ryd( 3d) 0.00297 1.92288 61 O 5 dx2y2 Ryd( 3d) 0.00213 1.88629 62 O 5 dz2 Ryd( 3d) 0.00400 2.02089 63 H 6 s Val( 1s) 0.45288 -0.11456 64 H 6 s Ryd( 2s) 0.00134 0.42136 65 H 7 s Val( 1s) 0.68842 -0.07640 66 H 7 s Ryd( 2s) 0.00032 0.45849 67 H 8 s Val( 1s) 0.67446 -0.09401 68 H 8 s Ryd( 2s) 0.00021 0.46235 69 H 9 s Val( 1s) 0.68842 -0.07640 70 H 9 s Ryd( 2s) 0.00032 0.45849 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.79195 2.00000 4.78264 0.00931 6.79195 C 2 0.93937 2.00000 3.03047 0.03017 5.06063 O 3 -0.59341 2.00000 6.57648 0.01694 8.59341 H 4 0.54578 0.00000 0.45288 0.00134 0.45422 O 5 -0.59341 2.00000 6.57648 0.01694 8.59341 H 6 0.54578 0.00000 0.45288 0.00134 0.45422 H 7 0.31126 0.00000 0.68842 0.00032 0.68874 H 8 0.32533 0.00000 0.67446 0.00021 0.67467 H 9 0.31126 0.00000 0.68842 0.00032 0.68874 ==================================================================== * Total * 1.00000 7.99999 23.92313 0.07688 32.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 23.92313 ( 99.6797% of 24) Natural Minimal Basis 31.92312 ( 99.7598% of 32) Natural Rydberg Basis 0.07688 ( 0.2402% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.15)2p( 3.63) C 2 [core]2s( 0.82)2p( 2.21)3p( 0.02)3d( 0.01) O 3 [core]2s( 1.65)2p( 4.93)3d( 0.01) H 4 1s( 0.45) O 5 [core]2s( 1.65)2p( 4.93)3d( 0.01) H 6 1s( 0.45) H 7 1s( 0.69) H 8 1s( 0.67) H 9 1s( 0.69) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 31.11262 0.88738 4 8 0 4 2 2 2 2 1.86 31.43389 0.56611 4 10 0 2 0 2 3 2 1.71 31.16690 0.83310 4 8 0 4 0 1 4 2 1.59 31.16690 0.83310 4 8 0 4 0 1 5 2 1.57 31.16690 0.83310 4 8 0 4 0 1 6 2 1.54 30.28408 1.71592 4 6 0 6 0 3 7 2 1.40 30.28408 1.71592 4 6 0 6 0 3 8 2 1.86 31.43389 0.56611 4 10 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 23.43390 ( 97.641% of 24) ================== ============================= Total Lewis 31.43389 ( 98.231% of 32) ----------------------------------------------------- Valence non-Lewis 0.53219 ( 1.663% of 32) Rydberg non-Lewis 0.03392 ( 0.106% of 32) ================== ============================= Total non-Lewis 0.56611 ( 1.769% of 32) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 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 2. (2.00000) CR ( 1) C 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 3. (2.00000) CR ( 1) O 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 4. (2.00000) CR ( 1) O 5 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 5. (1.96179) LP ( 1) O 3 s( 40.04%)p 1.49( 59.83%)d 0.00( 0.13%) 0.0000 0.6327 0.0040 -0.0005 -0.0109 0.0002 -0.3373 0.0086 0.6959 -0.0033 -0.0001 0.0008 0.0251 -0.0015 -0.0259 6. (1.96179) LP ( 1) O 5 s( 40.04%)p 1.49( 59.83%)d 0.00( 0.13%) 0.0000 0.6327 0.0040 -0.0005 -0.0109 0.0002 -0.3373 0.0086 -0.6959 0.0033 -0.0001 -0.0008 -0.0251 -0.0015 -0.0259 7. (1.97681) BD ( 1) C 1- C 2 ( 47.56%) 0.6897* C 1 s( 24.97%)p 3.00( 74.93%)d 0.00( 0.10%) 0.0000 0.4996 -0.0103 0.0031 -0.0199 -0.0013 0.8651 0.0220 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0262 -0.0169 ( 52.44%) 0.7241* C 2 s( 41.53%)p 1.41( 58.43%)d 0.00( 0.03%) 0.0000 0.6439 0.0255 -0.0034 -0.0078 -0.0006 -0.7641 0.0213 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0127 -0.0135 8. (1.97060) BD ( 1) C 1- H 7 ( 65.17%) 0.8073* C 1 s( 25.69%)p 2.89( 74.24%)d 0.00( 0.08%) 0.0000 0.5068 0.0013 -0.0007 -0.3900 0.0023 -0.3009 -0.0139 -0.7067 0.0118 0.0017 0.0201 0.0068 0.0022 0.0178 ( 34.83%) 0.5901* H 7 s(100.00%) 1.0000 0.0001 9. (1.93666) BD ( 1) C 1- H 8 ( 65.30%) 0.8081* C 1 s( 23.65%)p 3.22( 76.26%)d 0.00( 0.09%) 0.0000 0.4863 0.0040 -0.0012 0.8332 -0.0094 -0.2609 -0.0155 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0244 -0.0162 ( 34.70%) 0.5890* H 8 s(100.00%) 1.0000 0.0001 10. (1.97060) BD ( 1) C 1- H 9 ( 65.17%) 0.8073* C 1 s( 25.69%)p 2.89( 74.24%)d 0.00( 0.08%) 0.0000 0.5068 0.0013 -0.0007 -0.3900 0.0023 -0.3009 -0.0139 0.7067 -0.0118 0.0017 -0.0201 -0.0068 0.0022 0.0178 ( 34.83%) 0.5901* H 9 s(100.00%) 1.0000 0.0001 11. (1.98218) BD ( 1) C 2- O 3 ( 30.99%) 0.5567* C 2 s( 28.28%)p 2.43( 68.77%)d 0.10( 2.95%) 0.0000 0.5313 -0.0218 0.0049 -0.1237 0.0035 0.4485 0.0152 0.6855 0.0344 -0.0049 -0.1642 0.0444 -0.0087 0.0220 ( 69.01%) 0.8307* O 3 s( 36.57%)p 1.73( 63.21%)d 0.01( 0.22%) 0.0000 0.6047 -0.0022 0.0053 -0.1876 0.0003 -0.3159 -0.0049 -0.7050 -0.0043 -0.0009 0.0086 0.0207 -0.0067 0.0412 12. (1.86223) BD ( 2) C 2- O 3 ( 9.57%) 0.3094* C 2 s( 0.96%)p53.69( 51.69%)d49.17( 47.34%) 0.0000 0.0981 -0.0035 0.0008 0.6953 -0.0207 0.0755 0.0035 0.1641 0.0201 0.0274 0.6875 -0.0070 -0.0008 0.0045 ( 90.43%) 0.9509* O 3 s( 1.30%)p75.65( 98.48%)d 0.17( 0.22%) 0.0000 0.1141 0.0002 0.0009 0.9809 -0.0024 -0.0803 -0.0008 -0.1271 -0.0007 0.0058 -0.0453 0.0048 -0.0008 0.0073 13. (1.98218) BD ( 1) C 2- O 5 ( 30.99%) 0.5567* C 2 s( 28.28%)p 2.43( 68.77%)d 0.10( 2.95%) 0.0000 0.5313 -0.0218 0.0049 -0.1237 0.0035 0.4485 0.0152 -0.6855 -0.0344 -0.0049 0.1642 -0.0444 -0.0087 0.0220 ( 69.01%) 0.8307* O 5 s( 36.57%)p 1.73( 63.21%)d 0.01( 0.22%) 0.0000 0.6047 -0.0022 0.0053 -0.1876 0.0003 -0.3159 -0.0049 0.7050 0.0043 -0.0009 -0.0086 -0.0207 -0.0067 0.0412 14. (1.86223) BD ( 2) C 2- O 5 ( 9.57%) 0.3094* C 2 s( 0.96%)p53.69( 51.69%)d49.17( 47.34%) 0.0000 0.0981 -0.0035 0.0008 0.6953 -0.0207 0.0755 0.0035 -0.1641 -0.0201 0.0274 -0.6875 0.0070 -0.0008 0.0045 ( 90.43%) 0.9509* O 5 s( 1.30%)p75.65( 98.48%)d 0.17( 0.22%) 0.0000 0.1141 0.0002 0.0009 0.9809 -0.0024 -0.0803 -0.0008 0.1271 0.0007 0.0058 0.0453 -0.0048 -0.0008 0.0073 15. (1.98341) BD ( 1) O 3- H 4 ( 77.65%) 0.8812* O 3 s( 22.02%)p 3.53( 77.77%)d 0.01( 0.21%) 0.0000 0.4692 -0.0058 -0.0050 0.0180 0.0003 0.8811 0.0088 0.0014 0.0299 0.0018 -0.0006 -0.0264 -0.0362 -0.0117 ( 22.35%) 0.4728* H 4 s(100.00%) 1.0000 -0.0069 16. (1.98341) BD ( 1) O 5- H 6 ( 77.65%) 0.8812* O 5 s( 22.02%)p 3.53( 77.77%)d 0.01( 0.21%) 0.0000 0.4692 -0.0058 -0.0050 0.0180 0.0003 0.8811 0.0088 -0.0014 -0.0299 0.0018 0.0006 0.0264 -0.0362 -0.0117 ( 22.35%) 0.4728* H 6 s(100.00%) 1.0000 -0.0069 ---------------- non-Lewis ---------------------------------------------------- 17. (0.02151) BD*( 1) C 1- C 2 ( 52.44%) 0.7241* C 1 s( 24.97%)p 3.00( 74.93%)d 0.00( 0.10%) 0.0000 -0.4996 0.0103 -0.0031 0.0199 0.0013 -0.8651 -0.0220 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0262 0.0169 ( 47.56%) -0.6897* C 2 s( 41.53%)p 1.41( 58.43%)d 0.00( 0.03%) 0.0000 -0.6439 -0.0255 0.0034 0.0078 0.0006 0.7641 -0.0213 0.0000 0.0000 0.0004 0.0000 0.0000 0.0127 0.0135 18. (0.00328) BD*( 1) C 1- H 7 ( 34.83%) 0.5901* C 1 s( 25.69%)p 2.89( 74.24%)d 0.00( 0.08%) 0.0000 -0.5068 -0.0013 0.0007 0.3900 -0.0023 0.3009 0.0139 0.7067 -0.0118 -0.0017 -0.0201 -0.0068 -0.0022 -0.0178 ( 65.17%) -0.8073* H 7 s(100.00%) -1.0000 -0.0001 19. (0.00387) BD*( 1) C 1- H 8 ( 34.70%) 0.5890* C 1 s( 23.65%)p 3.22( 76.26%)d 0.00( 0.09%) 0.0000 -0.4863 -0.0040 0.0012 -0.8332 0.0094 0.2609 0.0155 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0244 0.0162 ( 65.30%) -0.8081* H 8 s(100.00%) -1.0000 -0.0001 20. (0.00328) BD*( 1) C 1- H 9 ( 34.83%) 0.5901* C 1 s( 25.69%)p 2.89( 74.24%)d 0.00( 0.08%) 0.0000 -0.5068 -0.0013 0.0007 0.3900 -0.0023 0.3009 0.0139 -0.7067 0.0118 -0.0017 0.0201 0.0068 -0.0022 -0.0178 ( 65.17%) -0.8073* H 9 s(100.00%) -1.0000 -0.0001 21. (0.05392) BD*( 1) C 2- O 3 ( 69.01%) 0.8307* C 2 s( 28.28%)p 2.43( 68.77%)d 0.10( 2.95%) 0.0000 0.5313 -0.0218 0.0049 -0.1237 0.0035 0.4485 0.0152 0.6855 0.0344 -0.0049 -0.1642 0.0444 -0.0087 0.0220 ( 30.99%) -0.5567* O 3 s( 36.57%)p 1.73( 63.21%)d 0.01( 0.22%) 0.0000 0.6047 -0.0022 0.0053 -0.1876 0.0003 -0.3159 -0.0049 -0.7050 -0.0043 -0.0009 0.0086 0.0207 -0.0067 0.0412 22. (0.18392) BD*( 2) C 2- O 3 ( 90.43%) 0.9509* C 2 s( 0.96%)p53.69( 51.69%)d49.17( 47.34%) 0.0000 0.0981 -0.0035 0.0008 0.6953 -0.0207 0.0755 0.0035 0.1641 0.0201 0.0274 0.6875 -0.0070 -0.0008 0.0045 ( 9.57%) -0.3094* O 3 s( 1.30%)p75.65( 98.48%)d 0.17( 0.22%) 0.0000 0.1141 0.0002 0.0009 0.9809 -0.0024 -0.0803 -0.0008 -0.1271 -0.0007 0.0058 -0.0453 0.0048 -0.0008 0.0073 23. (0.05392) BD*( 1) C 2- O 5 ( 69.01%) 0.8307* C 2 s( 28.28%)p 2.43( 68.77%)d 0.10( 2.95%) 0.0000 0.5313 -0.0218 0.0049 -0.1237 0.0035 0.4485 0.0152 -0.6855 -0.0344 -0.0049 0.1642 -0.0444 -0.0087 0.0220 ( 30.99%) -0.5567* O 5 s( 36.57%)p 1.73( 63.21%)d 0.01( 0.22%) 0.0000 0.6047 -0.0022 0.0053 -0.1876 0.0003 -0.3159 -0.0049 0.7050 0.0043 -0.0009 -0.0086 -0.0207 -0.0067 0.0412 24. (0.18392) BD*( 2) C 2- O 5 ( 90.43%) 0.9509* C 2 s( 0.96%)p53.69( 51.69%)d49.17( 47.34%) 0.0000 0.0981 -0.0035 0.0008 0.6953 -0.0207 0.0755 0.0035 -0.1641 -0.0201 0.0274 -0.6875 0.0070 -0.0008 0.0045 ( 9.57%) -0.3094* O 5 s( 1.30%)p75.65( 98.48%)d 0.17( 0.22%) 0.0000 0.1141 0.0002 0.0009 0.9809 -0.0024 -0.0803 -0.0008 0.1271 0.0007 0.0058 0.0453 -0.0048 -0.0008 0.0073 25. (0.01229) BD*( 1) O 3- H 4 ( 22.35%) 0.4728* O 3 s( 22.02%)p 3.53( 77.77%)d 0.01( 0.21%) 0.0000 -0.4692 0.0058 0.0050 -0.0180 -0.0003 -0.8811 -0.0088 -0.0014 -0.0299 -0.0018 0.0006 0.0264 0.0362 0.0117 ( 77.65%) -0.8812* H 4 s(100.00%) -1.0000 0.0069 26. (0.01229) BD*( 1) O 5- H 6 ( 22.35%) 0.4728* O 5 s( 22.02%)p 3.53( 77.77%)d 0.01( 0.21%) 0.0000 -0.4692 0.0058 0.0050 -0.0180 -0.0003 -0.8811 -0.0088 0.0014 0.0299 -0.0018 -0.0006 -0.0264 0.0362 0.0117 ( 77.65%) -0.8812* H 6 s(100.00%) -1.0000 0.0069 27. (0.00238) RY ( 1) C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 0.9977 0.0000 0.0248 0.0606 0.0000 0.0000 28. (0.00054) RY ( 2) C 1 s( 1.85%)p45.12( 83.46%)d 7.94( 14.69%) 0.0000 -0.0031 0.1343 0.0212 -0.0153 -0.9079 0.0036 -0.0999 0.0000 0.0000 -0.3555 0.0000 0.0000 0.0588 -0.1307 29. (0.00034) RY ( 3) C 1 s( 57.02%)p 0.37( 20.84%)d 0.39( 22.13%) 0.0000 -0.0018 0.7497 0.0904 -0.0046 0.1633 0.0044 -0.4263 0.0000 0.0000 0.0688 0.0000 0.0000 -0.3081 -0.3488 30. (0.00008) RY ( 4) C 1 s( 27.46%)p 2.59( 71.16%)d 0.05( 1.38%) 31. (0.00005) RY ( 5) C 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 32. (0.00003) RY ( 6) C 1 s( 24.44%)p 0.29( 6.97%)d 2.81( 68.59%) 33. (0.00002) RY ( 7) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 34. (0.00000) RY ( 8) C 1 s( 13.44%)p 0.27( 3.59%)d 6.17( 82.97%) 35. (0.00000) RY ( 9) C 1 s( 16.16%)p 0.68( 10.97%)d 4.51( 72.87%) 36. (0.00000) RY (10) C 1 s( 59.63%)p 0.05( 3.26%)d 0.62( 37.12%) 37. (0.01297) RY ( 1) C 2 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0664 0.9688 0.0000 -0.0100 0.2384 0.0000 0.0000 38. (0.00311) RY ( 2) C 2 s( 12.28%)p 2.03( 24.99%)d 5.11( 62.73%) 0.0000 0.0248 0.3403 -0.0801 0.0022 0.0110 0.0364 -0.4984 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.2760 -0.7423 39. (0.00182) RY ( 3) C 2 s( 33.25%)p 0.89( 29.68%)d 1.11( 37.07%) 0.0000 0.0180 0.5745 0.0469 0.0067 0.0686 0.0049 -0.5404 0.0000 0.0000 -0.1298 0.0000 0.0000 0.2998 0.5137 40. (0.00169) RY ( 4) C 2 s( 0.00%)p 1.00( 6.01%)d15.63( 93.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0441 -0.2412 0.0000 0.0275 0.9691 0.0000 0.0000 41. (0.00154) RY ( 5) C 2 s( 0.51%)p47.18( 24.04%)d99.99( 75.45%) 0.0000 0.0022 0.0561 0.0440 -0.0480 -0.4712 -0.0009 -0.1268 0.0000 0.0000 0.8639 0.0000 0.0000 -0.0142 0.0898 42. (0.00061) RY ( 6) C 2 s( 78.58%)p 0.24( 18.90%)d 0.03( 2.52%) 0.0000 -0.0093 0.4815 0.7442 -0.0007 0.0133 0.0195 0.4341 0.0000 0.0000 0.0183 0.0000 0.0000 0.0171 -0.1568 43. (0.00000) RY ( 7) C 2 s( 2.84%)p 0.48( 1.37%)d33.73( 95.79%) 44. (0.00000) RY ( 8) C 2 s( 72.36%)p 0.34( 24.31%)d 0.05( 3.33%) 45. (0.00000) RY ( 9) C 2 s( 0.16%)p99.99( 77.04%)d99.99( 22.80%) 46. (0.00176) RY ( 1) O 3 s( 2.94%)p31.70( 93.20%)d 1.31( 3.86%) 0.0000 0.0044 0.1713 -0.0069 0.0002 -0.0351 0.0187 0.7047 0.0004 -0.6587 0.0001 -0.0011 -0.0558 0.1018 0.1584 47. (0.00046) RY ( 2) O 3 s( 1.54%)p58.80( 90.76%)d 4.98( 7.69%) 0.0000 -0.0011 0.1239 -0.0096 0.0094 -0.9466 -0.0021 0.0201 -0.0003 0.1053 0.0754 0.2667 0.0047 -0.0013 0.0089 48. (0.00018) RY ( 3) O 3 s( 84.57%)p 0.08( 7.17%)d 0.10( 8.26%) 0.0000 0.0050 0.9072 -0.1504 -0.0030 0.1009 0.0146 -0.2429 0.0071 0.0470 -0.0329 -0.0662 0.0425 0.1769 0.2099 49. (0.00010) RY ( 4) O 3 s( 8.81%)p 3.24( 28.57%)d 7.11( 62.62%) 0.0000 -0.0190 0.2150 -0.2037 -0.0031 0.0765 -0.0095 0.4313 -0.0295 0.3048 0.1748 -0.0319 0.5001 -0.3276 -0.4870 50. (0.00005) RY ( 5) O 3 s( 2.67%)p17.69( 47.23%)d18.76( 50.10%) 51. (0.00002) RY ( 6) O 3 s( 0.55%)p31.45( 17.40%)d99.99( 82.05%) 52. (0.00001) RY ( 7) O 3 s( 30.87%)p 0.16( 5.04%)d 2.08( 64.08%) 53. (0.00000) RY ( 8) O 3 s( 58.90%)p 0.04( 2.32%)d 0.66( 38.78%) 54. (0.00000) RY ( 9) O 3 s( 0.56%)p14.70( 8.20%)d99.99( 91.24%) 55. (0.00000) RY (10) O 3 s( 8.66%)p 0.09( 0.81%)d10.45( 90.53%) 56. (0.00136) RY ( 1) H 4 s(100.00%) 0.0069 1.0000 57. (0.00176) RY ( 1) O 5 s( 2.94%)p31.70( 93.20%)d 1.31( 3.86%) 0.0000 0.0044 0.1713 -0.0069 0.0002 -0.0351 0.0187 0.7047 -0.0004 0.6587 0.0001 0.0011 0.0558 0.1018 0.1584 58. (0.00046) RY ( 2) O 5 s( 1.54%)p58.80( 90.76%)d 4.98( 7.69%) 0.0000 -0.0011 0.1239 -0.0096 0.0094 -0.9466 -0.0021 0.0201 0.0003 -0.1053 0.0754 -0.2667 -0.0047 -0.0013 0.0089 59. (0.00018) RY ( 3) O 5 s( 84.57%)p 0.08( 7.17%)d 0.10( 8.26%) 0.0000 0.0050 0.9072 -0.1504 -0.0030 0.1009 0.0146 -0.2429 -0.0071 -0.0470 -0.0329 0.0662 -0.0425 0.1769 0.2099 60. (0.00010) RY ( 4) O 5 s( 8.81%)p 3.24( 28.57%)d 7.11( 62.62%) 0.0000 -0.0190 0.2150 -0.2037 -0.0031 0.0765 -0.0095 0.4313 0.0295 -0.3048 0.1748 0.0319 -0.5001 -0.3276 -0.4870 61. (0.00005) RY ( 5) O 5 s( 2.67%)p17.69( 47.23%)d18.76( 50.10%) 62. (0.00002) RY ( 6) O 5 s( 0.55%)p31.45( 17.40%)d99.99( 82.05%) 63. (0.00001) RY ( 7) O 5 s( 30.87%)p 0.16( 5.04%)d 2.08( 64.08%) 64. (0.00000) RY ( 8) O 5 s( 58.90%)p 0.04( 2.32%)d 0.66( 38.78%) 65. (0.00000) RY ( 9) O 5 s( 0.56%)p14.70( 8.20%)d99.99( 91.24%) 66. (0.00000) RY (10) O 5 s( 8.66%)p 0.09( 0.81%)d10.45( 90.53%) 67. (0.00136) RY ( 1) H 6 s(100.00%) 0.0069 1.0000 68. (0.00032) RY ( 1) H 7 s(100.00%) -0.0001 1.0000 69. (0.00021) RY ( 1) H 8 s(100.00%) -0.0001 1.0000 70. (0.00032) RY ( 1) H 9 s(100.00%) -0.0001 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 3 -- -- 27.6 268.2 -- -- -- -- 6. LP ( 1) O 5 -- -- 152.4 268.2 -- -- -- -- 11. BD ( 1) C 2- O 3 27.8 89.3 34.5 118.9 16.6 153.0 243.1 12.0 12. BD ( 2) C 2- O 3 27.8 89.3 51.7 1.8 55.7 99.4 354.7 79.5 13. BD ( 1) C 2- O 5 152.2 89.3 145.5 118.9 16.6 27.0 243.1 12.0 14. BD ( 2) C 2- O 5 152.2 89.3 128.3 1.8 55.7 80.6 354.7 79.5 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 3 17. BD*( 1) C 1- C 2 1.13 0.94 0.029 5. LP ( 1) O 3 23. BD*( 1) C 2- O 5 10.68 0.96 0.090 5. LP ( 1) O 3 37. RY ( 1) C 2 3.41 1.30 0.059 5. LP ( 1) O 3 39. RY ( 3) C 2 1.00 1.94 0.039 6. LP ( 1) O 5 17. BD*( 1) C 1- C 2 1.13 0.94 0.029 6. LP ( 1) O 5 21. BD*( 1) C 2- O 3 10.68 0.96 0.090 6. LP ( 1) O 5 37. RY ( 1) C 2 3.41 1.30 0.059 6. LP ( 1) O 5 39. RY ( 3) C 2 1.00 1.94 0.039 7. BD ( 1) C 1- C 2 25. BD*( 1) O 3- H 4 3.48 0.99 0.052 7. BD ( 1) C 1- C 2 26. BD*( 1) O 5- H 6 3.48 0.99 0.052 7. BD ( 1) C 1- C 2 46. RY ( 1) O 3 1.26 1.79 0.042 7. BD ( 1) C 1- C 2 57. RY ( 1) O 5 1.26 1.79 0.042 8. BD ( 1) C 1- H 7 21. BD*( 1) C 2- O 3 3.80 0.87 0.051 8. BD ( 1) C 1- H 7 22. BD*( 2) C 2- O 3 1.03 1.33 0.033 8. BD ( 1) C 1- H 7 23. BD*( 1) C 2- O 5 1.11 0.87 0.028 9. BD ( 1) C 1- H 8 21. BD*( 1) C 2- O 3 0.63 0.87 0.021 9. BD ( 1) C 1- H 8 22. BD*( 2) C 2- O 3 1.92 1.33 0.045 9. BD ( 1) C 1- H 8 23. BD*( 1) C 2- O 5 0.63 0.87 0.021 9. BD ( 1) C 1- H 8 24. BD*( 2) C 2- O 5 1.92 1.33 0.045 9. BD ( 1) C 1- H 8 41. RY ( 5) C 2 0.90 2.03 0.038 10. BD ( 1) C 1- H 9 21. BD*( 1) C 2- O 3 1.11 0.87 0.028 10. BD ( 1) C 1- H 9 23. BD*( 1) C 2- O 5 3.80 0.87 0.051 10. BD ( 1) C 1- H 9 24. BD*( 2) C 2- O 5 1.03 1.33 0.033 11. BD ( 1) C 2- O 3 22. BD*( 2) C 2- O 3 22.05 1.78 0.177 11. BD ( 1) C 2- O 3 23. BD*( 1) C 2- O 5 1.53 1.32 0.040 11. BD ( 1) C 2- O 3 24. BD*( 2) C 2- O 5 15.15 1.78 0.146 12. BD ( 2) C 2- O 3 21. BD*( 1) C 2- O 3 13.79 0.77 0.092 12. BD ( 2) C 2- O 3 22. BD*( 2) C 2- O 3 55.15 1.23 0.232 12. BD ( 2) C 2- O 3 23. BD*( 1) C 2- O 5 7.78 0.77 0.069 12. BD ( 2) C 2- O 3 24. BD*( 2) C 2- O 5 131.73 1.23 0.359 12. BD ( 2) C 2- O 3 54. RY ( 9) O 3 2.03 2.21 0.060 12. BD ( 2) C 2- O 3 65. RY ( 9) O 5 3.32 2.21 0.076 13. BD ( 1) C 2- O 5 21. BD*( 1) C 2- O 3 1.53 1.32 0.040 13. BD ( 1) C 2- O 5 22. BD*( 2) C 2- O 3 15.15 1.78 0.146 13. BD ( 1) C 2- O 5 24. BD*( 2) C 2- O 5 22.05 1.78 0.177 14. BD ( 2) C 2- O 5 21. BD*( 1) C 2- O 3 7.78 0.77 0.069 14. BD ( 2) C 2- O 5 22. BD*( 2) C 2- O 3 131.73 1.23 0.359 14. BD ( 2) C 2- O 5 23. BD*( 1) C 2- O 5 13.79 0.77 0.092 14. BD ( 2) C 2- O 5 24. BD*( 2) C 2- O 5 55.15 1.23 0.232 14. BD ( 2) C 2- O 5 54. RY ( 9) O 3 3.32 2.21 0.076 14. BD ( 2) C 2- O 5 65. RY ( 9) O 5 2.03 2.21 0.060 15. BD ( 1) O 3- H 4 17. BD*( 1) C 1- C 2 4.60 1.14 0.065 15. BD ( 1) O 3- H 4 23. BD*( 1) C 2- O 5 1.59 1.16 0.038 15. BD ( 1) O 3- H 4 37. RY ( 1) C 2 1.62 1.50 0.044 15. BD ( 1) O 3- H 4 38. RY ( 2) C 2 0.67 2.53 0.037 16. BD ( 1) O 5- H 6 17. BD*( 1) C 1- C 2 4.60 1.14 0.065 16. BD ( 1) O 5- H 6 21. BD*( 1) C 2- O 3 1.59 1.16 0.038 16. BD ( 1) O 5- H 6 37. RY ( 1) C 2 1.62 1.50 0.044 16. BD ( 1) O 5- H 6 38. RY ( 2) C 2 0.67 2.53 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H5O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.41049 2. CR ( 1) C 2 2.00000 -10.62328 3. CR ( 1) O 3 2.00000 -19.48326 4. CR ( 1) O 5 2.00000 -19.48326 5. LP ( 1) O 3 1.96179 -0.76961 23(v),37(v),17(v),39(v) 6. LP ( 1) O 5 1.96179 -0.76961 21(v),37(v),17(v),39(v) 7. BD ( 1) C 1- C 2 1.97681 -0.84391 25(v),26(v),46(v),57(v) 8. BD ( 1) C 1- H 7 1.97060 -0.68770 21(v),23(v),22(v) 9. BD ( 1) C 1- H 8 1.93666 -0.68613 22(v),24(v),41(v),21(v) 23(v) 10. BD ( 1) C 1- H 9 1.97060 -0.68770 23(v),21(v),24(v) 11. BD ( 1) C 2- O 3 1.98218 -1.13678 22(g),24(g),23(g) 12. BD ( 2) C 2- O 3 1.86223 -0.58473 24(g),22(g),21(g),23(g) 65(v),54(g) 13. BD ( 1) C 2- O 5 1.98218 -1.13678 24(g),22(g),21(g) 14. BD ( 2) C 2- O 5 1.86223 -0.58473 22(g),24(g),23(g),21(g) 54(v),65(g) 15. BD ( 1) O 3- H 4 1.98341 -0.97811 17(v),37(v),23(v),38(v) 16. BD ( 1) O 5- H 6 1.98341 -0.97811 17(v),37(v),21(v),38(v) ------ non-Lewis ---------------------------------- 17. BD*( 1) C 1- C 2 0.02151 0.16590 18. BD*( 1) C 1- H 7 0.00328 0.26439 19. BD*( 1) C 1- H 8 0.00387 0.23911 20. BD*( 1) C 1- H 9 0.00328 0.26439 21. BD*( 1) C 2- O 3 0.05392 0.18575 22. BD*( 2) C 2- O 3 0.18392 0.64070 23. BD*( 1) C 2- O 5 0.05392 0.18575 24. BD*( 2) C 2- O 5 0.18392 0.64070 25. BD*( 1) O 3- H 4 0.01229 0.14208 26. BD*( 1) O 5- H 6 0.01229 0.14208 27. RY ( 1) C 1 0.00238 0.48119 28. RY ( 2) C 1 0.00054 0.67368 29. RY ( 3) C 1 0.00034 1.29330 30. RY ( 4) C 1 0.00008 0.80243 31. RY ( 5) C 1 0.00005 1.89393 32. RY ( 6) C 1 0.00003 2.21637 33. RY ( 7) C 1 0.00002 1.69146 34. RY ( 8) C 1 0.00000 1.83857 35. RY ( 9) C 1 0.00000 1.78097 36. RY (10) C 1 0.00000 2.76461 37. RY ( 1) C 2 0.01297 0.52588 38. RY ( 2) C 2 0.00311 1.55361 39. RY ( 3) C 2 0.00182 1.17163 40. RY ( 4) C 2 0.00169 2.00711 41. RY ( 5) C 2 0.00154 1.34062 42. RY ( 6) C 2 0.00061 2.86551 43. RY ( 7) C 2 0.00000 2.08067 44. RY ( 8) C 2 0.00000 1.19175 45. RY ( 9) C 2 0.00000 0.63209 46. RY ( 1) O 3 0.00176 0.94193 47. RY ( 2) O 3 0.00046 0.74760 48. RY ( 3) O 3 0.00018 1.58480 49. RY ( 4) O 3 0.00010 1.63683 50. RY ( 5) O 3 0.00005 1.44550 51. RY ( 6) O 3 0.00002 1.46289 52. RY ( 7) O 3 0.00001 2.00145 53. RY ( 8) O 3 0.00000 2.80078 54. RY ( 9) O 3 0.00000 1.62429 55. RY (10) O 3 0.00000 2.30257 56. RY ( 1) H 4 0.00136 0.41674 57. RY ( 1) O 5 0.00176 0.94193 58. RY ( 2) O 5 0.00046 0.74760 59. RY ( 3) O 5 0.00018 1.58480 60. RY ( 4) O 5 0.00010 1.63683 61. RY ( 5) O 5 0.00005 1.44550 62. RY ( 6) O 5 0.00002 1.46289 63. RY ( 7) O 5 0.00001 2.00145 64. RY ( 8) O 5 0.00000 2.80078 65. RY ( 9) O 5 0.00000 1.62429 66. RY (10) O 5 0.00000 2.30257 67. RY ( 1) H 6 0.00136 0.41674 68. RY ( 1) H 7 0.00032 0.45845 69. RY ( 1) H 8 0.00021 0.46230 70. RY ( 1) H 9 0.00032 0.45845 ------------------------------- Total Lewis 31.43389 ( 98.2309%) Valence non-Lewis 0.53219 ( 1.6631%) Rydberg non-Lewis 0.03392 ( 0.1060%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 1 5 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 D 2 5 S 3 4 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1336623 words of 99973109 available 13 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 2; restart with full density matrix 13 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search Initial loops searched 46 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.43 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.32 kcal/mol for reference 4 Reference 1: rho*=0.83310, f(w)=0.97402 converged after 35 iterations Reference 2: rho*=0.55272, f(w)=0.95518 converged after 37 iterations Reference 3: rho*=0.55272, f(w)=0.95518 converged after 37 iterations Reference 4: rho*=0.56611, f(w)=0.94173 converged after 40 iterations Multi-ref( 4): D(W)=0.01779, F(W)=0.16270 converged after 167 iterations 2 reference structures have low weight (<35.0% of 33.0%); discarded Multi-ref( 2): D(W)=0.01771, F(W)=0.16604 converged after 221 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 0.50000 0.55272 0.05654 0.95518 0.96892 0.96892 3 0.50000 0.55272 0.05654 0.95518 0.96892 0.96892 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. C 1 0 1 0 2 0 0 0 0 3. O 0 1 2 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. O 0 2 0 0 1 1 0 0 0 6. H 0 0 0 0 1 0 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(4) 44.90 2*(4) 44.90 C 2- O 3, ( C 2- O 5), ( O 3), O 5 3 3.01 C 1- C 2, ( C 1- H 8), ( C 2- O 5), O 5 4 (2) 0.96 C 1- C 2, ( C 1- H 7), ( C 2- O 5), O 5 5 (2) 0.96 C 1- C 2, ( C 1- H 9), ( C 2- O 5), O 5 6 0.67 C 2- O 3, C 2- O 3, ( C 2- O 5), ( C 2- O 5), ( O 3), ( O 3), O 5, O 5 7 0.67 ( C 2- O 3), C 2- O 5, O 3, ( O 5) 8 0.39 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 9 0.34 C 1- C 2, ( C 1- H 9), C 2- O 3, ( C 2- O 5), ( C 2- O 5), ( O 3), O 5, O 5 10 0.34 C 1- C 2, ( C 1- H 7), ( C 2- O 3), O 3 11 0.30 ( C 1- C 2), C 2- O 3, C 2- O 3, ( C 2- O 5), ( O 3- H 4), ( O 3), H 4, O 5 12 0.30 ( C 1- C 2), C 2- O 3, ( O 5- H 6), ( O 3), O 5, H 6 13 0.30 ( C 1- C 2), C 2- O 5, ( O 5- H 6), H 6 14 0.30 ( C 1- C 2), C 2- O 3, ( O 3- H 4), H 4 15 0.21 C 2- O 3, C 2- O 3, ( C 2- O 5), ( C 2- O 5), ( O 3- H 4), ( O 3), O 5, O 5 16 0.21 ( C 2- O 3), C 2- O 5, ( O 5- H 6), O 3 17 0.20 ( C 1- C 2), C 2- O 3, C 2- O 3, ( C 2- O 5), C 1, ( O 3), ( O 3), O 5 18 0.20 ( C 1- C 2), C 2- O 5, C 1, ( O 5) 19 0.20 ( O 5- H 6), O 5 20 0.20 C 2- O 3, ( C 2- O 5), ( O 3- H 4), O 5 21 0.12 ( C 1- C 2), C 2- O 3, C 2- O 3, ( C 2- O 5), ( O 3- H 4), C 1, ( O 3), O 5 22 0.12 ( C 1- C 2), C 2- O 3, ( O 5- H 6), C 1, ( O 3), O 5 23 0.12 ( C 1- C 2), C 2- O 3, ( O 3- H 4), C 1 24 0.12 ( C 1- C 2), C 2- O 5, ( O 5- H 6), C 1 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0126 1.0316 0.0000 0.0000 0.0000 0.0000 0.9870 0.9699 0.9870 c --- 0.9288 0.0000 0.0000 0.0000 0.0000 0.6875 0.6730 0.6875 i --- 0.1028 0.0000 0.0000 0.0000 0.0000 0.2995 0.2969 0.2995 2. C t 1.0316 0.0000 1.4842 0.0000 1.4842 0.0000 0.0000 0.0000 0.0000 c 0.9288 --- 0.7730 0.0000 0.7730 0.0000 0.0000 0.0000 0.0000 i 0.1028 --- 0.7112 0.0000 0.7112 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 1.4842 1.5281 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7730 --- 0.4415 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7112 --- 0.5462 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9877 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.4415 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5462 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. O t 0.0000 1.4842 0.0000 0.0000 1.5281 0.9877 0.0000 0.0000 0.0000 c 0.0000 0.7730 0.0000 0.0000 --- 0.4415 0.0000 0.0000 0.0000 i 0.0000 0.7112 0.0000 0.0000 --- 0.5462 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9877 0.0059 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.4415 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.5462 --- 0.0000 0.0000 0.0000 7. H t 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6875 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2995 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9755 2.9768 0.9987 2. C 4.0000 2.4748 1.5252 3. O 2.4719 1.2145 1.2574 4. H 0.9877 0.4415 0.5462 5. O 2.4719 1.2145 1.2574 6. H 0.9877 0.4415 0.5462 7. H 0.9870 0.6875 0.2995 8. H 0.9699 0.6730 0.2969 9. H 0.9870 0.6875 0.2995 $NRTSTR STR ! Wgt = 44.90% LONE 3 2 5 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 D 2 5 S 3 4 S 5 6 END END STR ! Wgt = 44.90% LONE 3 1 5 2 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 2 5 S 3 4 S 5 6 END END $END Maximum scratch memory used by NBO was 1531040 words Maximum scratch memory used by G09NBO was 33349 words Read Unf file /scratch/webmo-13362/112155/Gau-8324.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C2H5O2(+1) carbonyl-protonated acetic acid Cs NAtoms= 9 NBasis= 70 NBsUse= 70 ICharg= 1 Multip= 1 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -229.387909384 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C2H5O2(1+)\BESSELMAN\24-Apr-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C2H5O2(+1) carbonyl-protonated acetic acid Cs\\1,1\C\C,1,1.476694 754\O,2,1.288536566,1,117.8421724\H,3,0.980557169,2,117.4503367,1,178. 2225396,0\O,2,1.288536566,1,117.8421724,3,178.8916848,0\H,5,0.98055716 9,2,117.4503367,1,-178.2225396,0\H,1,1.091866294,2,110.3065624,3,152.6 384689,0\H,1,1.100728717,2,107.7794531,3,-89.44584238,0\H,1,1.09186629 4,2,110.3065624,3,28.46984634,0\\Version=EM64L-G09RevD.01\State=1-A'\H F=-229.3879094\RMSD=1.552e-09\Dipole=0.0007886,0.081532,1.0438158\Quad rupole=-3.0898041,-3.7517496,6.8415537,-0.0064031,0.000128,0.013232\PG =CS [SG(C2H1),X(H4O2)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 38.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:49:51 2017.