Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\Cyclohexene\JS_cyc lohexene_ts_pop2.chk Default route: MaxDisk=10GB ------------------------------------------------------- # hf/3-21g pop=(nbo,full) maxdisk=2GB geom=connectivity ------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- JS_cyclohexene_ts_nbo --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38457 -1.4142 0.5121 C -1.25545 -0.69811 -0.2868 C -1.25476 0.69932 -0.28652 C -0.38292 1.41428 0.51244 C 1.45613 0.69086 -0.25241 C 1.45599 -0.69201 -0.25171 H -1.84338 -1.22157 -1.05776 H -1.84274 1.22368 -1.05683 H 2.00143 1.24123 0.52878 H 1.30069 1.24038 -1.19214 H 2.00017 -1.2416 0.53078 H 1.30109 -1.24251 -1.19093 H -0.27366 -2.49817 0.3699 H -0.08998 -1.04747 1.50727 H -0.08898 1.04699 1.50764 H -0.27115 2.49824 0.37067 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384570 -1.414203 0.512096 2 6 0 -1.255445 -0.698108 -0.286803 3 6 0 -1.254763 0.699315 -0.286517 4 6 0 -0.382922 1.414277 0.512443 5 6 0 1.456135 0.690857 -0.252410 6 6 0 1.455988 -0.692005 -0.251706 7 1 0 -1.843385 -1.221573 -1.057761 8 1 0 -1.842742 1.223677 -1.056830 9 1 0 2.001425 1.241232 0.528776 10 1 0 1.300687 1.240384 -1.192139 11 1 0 2.000167 -1.241603 0.530777 12 1 0 1.301087 -1.242510 -1.190930 13 1 0 -0.273664 -2.498174 0.369898 14 1 0 -0.089985 -1.047470 1.507274 15 1 0 -0.088976 1.046994 1.507643 16 1 0 -0.271148 2.498241 0.370670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381830 0.000000 3 C 2.421152 1.397423 0.000000 4 C 2.828480 2.421211 1.381888 0.000000 5 C 2.898955 3.046813 2.711125 2.119071 0.000000 6 C 2.119579 2.711667 3.047155 2.898609 1.382862 7 H 2.151673 1.101846 2.152000 3.397970 3.897795 8 H 3.397970 2.152003 1.101842 2.151748 3.437088 9 H 3.569956 3.877295 3.400167 2.390674 1.100230 10 H 3.576498 3.333347 2.764640 2.402161 1.099652 11 H 2.391048 3.400416 3.876815 3.568353 2.154937 12 H 2.402335 2.765805 3.334819 3.577133 2.154708 13 H 1.098870 2.152995 3.408427 3.916572 3.680950 14 H 1.100750 2.167732 2.761458 2.671273 2.916976 15 H 2.671325 2.761534 2.167706 1.100784 2.368963 16 H 3.916641 3.408483 2.153027 1.098895 2.576504 6 7 8 9 10 6 C 0.000000 7 H 3.437445 0.000000 8 H 3.898677 2.445250 0.000000 9 H 2.155009 4.833744 4.158374 0.000000 10 H 2.154684 3.995558 3.146385 1.858113 0.000000 11 H 1.100213 4.158935 4.833844 2.482836 3.101285 12 H 1.099632 3.147360 3.997965 3.101103 2.482895 13 H 2.576885 2.476276 4.283659 4.380004 4.346880 14 H 2.368627 3.111933 3.847712 3.251094 3.801983 15 H 2.916563 3.847811 3.111822 2.316395 3.042595 16 H 3.680764 4.283616 2.476323 2.601857 2.548577 11 12 13 14 15 11 H 0.000000 12 H 1.858222 0.000000 13 H 2.602914 2.548081 0.000000 14 H 2.315160 3.041944 1.852540 0.000000 15 H 3.249071 3.802157 3.727840 2.094464 0.000000 16 H 4.378463 4.347843 4.996416 3.727835 1.852569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384570 -1.414203 0.512096 2 6 0 -1.255445 -0.698108 -0.286803 3 6 0 -1.254763 0.699315 -0.286517 4 6 0 -0.382922 1.414277 0.512443 5 6 0 1.456135 0.690857 -0.252410 6 6 0 1.455988 -0.692005 -0.251706 7 1 0 -1.843385 -1.221573 -1.057761 8 1 0 -1.842742 1.223677 -1.056830 9 1 0 2.001425 1.241232 0.528776 10 1 0 1.300687 1.240384 -1.192139 11 1 0 2.000167 -1.241603 0.530777 12 1 0 1.301087 -1.242510 -1.190930 13 1 0 -0.273664 -2.498174 0.369898 14 1 0 -0.089985 -1.047470 1.507274 15 1 0 -0.088976 1.046994 1.507643 16 1 0 -0.271148 2.498241 0.370670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765486 3.8581415 2.4540929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6236778389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724322. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597533260 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18143 -11.18091 -11.17055 -11.17024 -11.15923 Alpha occ. eigenvalues -- -11.15881 -1.09665 -1.00875 -0.97528 -0.84218 Alpha occ. eigenvalues -- -0.78639 -0.70156 -0.66790 -0.63584 -0.58631 Alpha occ. eigenvalues -- -0.56313 -0.55806 -0.51216 -0.50024 -0.47618 Alpha occ. eigenvalues -- -0.47191 -0.30530 -0.29475 Alpha virt. eigenvalues -- 0.14769 0.17392 0.25616 0.27305 0.30557 Alpha virt. eigenvalues -- 0.31952 0.32695 0.33667 0.35057 0.38785 Alpha virt. eigenvalues -- 0.38999 0.43021 0.43822 0.49106 0.53251 Alpha virt. eigenvalues -- 0.60074 0.65520 0.85342 0.90148 0.93068 Alpha virt. eigenvalues -- 0.97089 0.98992 1.01341 1.02561 1.07171 Alpha virt. eigenvalues -- 1.07741 1.08150 1.11529 1.13248 1.19139 Alpha virt. eigenvalues -- 1.21414 1.28466 1.30392 1.30665 1.31008 Alpha virt. eigenvalues -- 1.35217 1.35704 1.37828 1.40540 1.41776 Alpha virt. eigenvalues -- 1.45594 1.54084 1.57626 1.64079 1.66744 Alpha virt. eigenvalues -- 1.80012 1.91758 1.95073 2.21977 2.38133 Alpha virt. eigenvalues -- 2.80714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.18143 -11.18091 -11.17055 -11.17024 -11.15923 1 1 C 1S -0.68658 0.70949 -0.02026 0.01597 0.00268 2 2S -0.07278 0.07167 0.00199 -0.00148 0.00146 3 2PX -0.00127 0.00068 0.00000 -0.00022 -0.00019 4 2PY -0.00134 -0.00007 0.00039 -0.00043 -0.00004 5 2PZ 0.00026 -0.00049 0.00006 0.00009 0.00013 6 3S 0.06617 -0.05509 -0.01241 0.00838 -0.02077 7 3PX 0.00028 0.00060 -0.00421 0.00432 0.00622 8 3PY 0.01078 -0.00262 -0.00537 0.00329 -0.00955 9 3PZ -0.00535 0.00465 0.00235 -0.00163 0.00365 10 2 C 1S -0.00284 -0.00511 0.00944 -0.01250 -0.69637 11 2S 0.00115 -0.00299 0.00168 -0.00207 -0.07289 12 2PX 0.00014 -0.00071 0.00057 -0.00081 -0.00120 13 2PY -0.00114 0.00014 -0.00024 0.00008 -0.00118 14 2PZ 0.00051 -0.00101 0.00021 -0.00005 -0.00070 15 3S -0.02117 0.01701 0.00237 0.00004 0.08048 16 3PX -0.01100 0.00648 0.00199 -0.00032 0.01253 17 3PY 0.00679 -0.00455 0.00030 -0.00015 0.01772 18 3PZ -0.01010 0.00593 0.00193 -0.00078 0.01078 19 3 C 1S 0.00269 -0.00521 -0.00991 -0.01213 0.70013 20 2S -0.00125 -0.00295 -0.00176 -0.00200 0.07326 21 2PX -0.00017 -0.00071 -0.00060 -0.00079 0.00120 22 2PY -0.00114 -0.00010 -0.00024 -0.00007 -0.00118 23 2PZ -0.00055 -0.00099 -0.00021 -0.00005 0.00069 24 3S 0.02172 0.01630 -0.00235 0.00011 -0.08069 25 3PX 0.01121 0.00612 -0.00199 -0.00026 -0.01254 26 3PY 0.00693 0.00432 0.00030 0.00014 0.01771 27 3PZ 0.01029 0.00559 -0.00195 -0.00071 -0.01079 28 4 C 1S 0.70983 0.68624 0.02076 0.01521 -0.00264 29 2S 0.07513 0.06921 -0.00205 -0.00141 -0.00147 30 2PX 0.00129 0.00064 -0.00001 -0.00022 0.00020 31 2PY -0.00133 0.00012 0.00041 0.00042 -0.00004 32 2PZ -0.00027 -0.00048 -0.00006 0.00009 -0.00013 33 3S -0.06797 -0.05287 0.01271 0.00794 0.02085 34 3PX -0.00024 0.00062 0.00436 0.00416 -0.00626 35 3PY 0.01085 0.00226 -0.00548 -0.00310 -0.00957 36 3PZ 0.00551 0.00447 -0.00241 -0.00155 -0.00367 37 5 C 1S -0.02224 -0.01626 0.71053 0.68508 0.00964 38 2S -0.00698 -0.00450 0.07515 0.06731 0.00005 39 2PX 0.00047 0.00016 -0.00100 -0.00085 0.00098 40 2PY -0.00074 0.00004 -0.00076 0.00129 -0.00008 41 2PZ -0.00013 -0.00014 0.00050 0.00038 0.00068 42 3S 0.02033 0.00972 -0.07558 -0.03692 0.00155 43 3PX -0.00937 -0.00332 0.00475 0.00203 -0.00460 44 3PY 0.00027 0.00335 0.01434 -0.00644 -0.00196 45 3PZ 0.00363 0.00171 -0.00233 -0.00084 -0.00557 46 6 C 1S 0.02171 -0.01706 -0.68540 0.71022 -0.00960 47 2S 0.00683 -0.00474 -0.07267 0.06996 -0.00005 48 2PX -0.00047 0.00017 0.00097 -0.00089 -0.00097 49 2PY -0.00074 -0.00002 -0.00081 -0.00126 -0.00008 50 2PZ 0.00013 -0.00015 -0.00048 0.00039 -0.00068 51 3S -0.01999 0.01040 0.07419 -0.03961 -0.00155 52 3PX 0.00925 -0.00364 -0.00467 0.00221 0.00459 53 3PY 0.00015 -0.00334 0.01456 0.00591 -0.00195 54 3PZ -0.00357 0.00181 0.00229 -0.00092 0.00557 55 7 H 1S 0.00022 -0.00077 0.00015 0.00003 0.00092 56 2S -0.00144 0.00183 0.00097 -0.00074 -0.00308 57 8 H 1S -0.00024 -0.00077 -0.00015 0.00003 -0.00093 58 2S 0.00150 0.00178 -0.00100 -0.00070 0.00312 59 9 H 1S -0.00148 -0.00085 0.00105 -0.00072 0.00062 60 2S -0.00168 -0.00206 0.00855 0.00996 0.00362 61 10 H 1S -0.00183 -0.00104 0.00099 -0.00067 -0.00146 62 2S -0.00077 -0.00087 0.00826 0.00986 -0.00065 63 11 H 1S 0.00145 -0.00090 -0.00107 -0.00069 -0.00062 64 2S 0.00161 -0.00211 -0.00819 0.01026 -0.00361 65 12 H 1S 0.00179 -0.00110 -0.00101 -0.00064 0.00145 66 2S 0.00074 -0.00090 -0.00790 0.01015 0.00065 67 13 H 1S -0.00010 -0.00012 0.00044 -0.00058 0.00009 68 2S -0.00697 0.00999 0.00024 0.00013 -0.00127 69 14 H 1S -0.00124 -0.00005 0.00165 -0.00123 0.00141 70 2S -0.01113 0.00817 0.00042 -0.00073 0.00018 71 15 H 1S 0.00123 -0.00009 -0.00169 -0.00117 -0.00142 72 2S 0.01140 0.00779 -0.00044 -0.00071 -0.00018 73 16 H 1S 0.00009 -0.00012 -0.00046 -0.00056 -0.00009 74 2S 0.00731 0.00976 -0.00024 0.00014 0.00128 6 7 8 9 10 O O O O O Eigenvalues -- -11.15881 -1.09665 -1.00875 -0.97528 -0.84218 1 1 C 1S 0.00519 -0.09177 0.01910 0.13560 -0.11040 2 2S -0.00179 0.09903 -0.01580 -0.13526 0.10677 3 2PX 0.00111 -0.03559 0.04058 0.04383 0.01294 4 2PY -0.00096 0.04376 -0.01222 -0.01350 -0.03640 5 2PZ 0.00074 -0.03222 0.01228 0.03292 0.04368 6 3S 0.01473 0.19662 -0.04572 -0.36041 0.36171 7 3PX -0.00620 0.00116 0.00253 0.00082 0.00873 8 3PY 0.00587 0.00350 -0.00533 -0.00608 -0.00289 9 3PZ -0.00455 -0.00499 0.00297 0.01269 0.01241 10 2 C 1S 0.69959 -0.12594 0.06500 0.08381 0.07962 11 2S 0.06767 0.13816 -0.06887 -0.08734 -0.08097 12 2PX 0.00076 0.04205 -0.00138 -0.04789 0.06496 13 2PY -0.00073 0.03613 -0.02692 0.08813 -0.12208 14 2PZ 0.00006 0.03105 -0.00821 -0.03982 0.07708 15 3S -0.03909 0.25196 -0.14481 -0.21029 -0.24460 16 3PX -0.00442 0.01381 -0.00177 -0.01475 0.01412 17 3PY 0.00537 0.00736 -0.00505 0.00022 -0.03759 18 3PZ -0.00268 0.00606 -0.00177 -0.00764 0.02531 19 3 C 1S 0.69584 -0.12594 0.06493 -0.08385 0.07962 20 2S 0.06728 0.13816 -0.06880 0.08738 -0.08097 21 2PX 0.00075 0.04202 -0.00130 0.04797 0.06510 22 2PY 0.00073 -0.03618 0.02699 0.08805 0.12198 23 2PZ 0.00005 0.03102 -0.00816 0.03984 0.07711 24 3S -0.03865 0.25196 -0.14462 0.21036 -0.24463 25 3PX -0.00435 0.01380 -0.00174 0.01475 0.01416 26 3PY -0.00545 -0.00739 0.00505 0.00019 0.03756 27 3PZ -0.00262 0.00605 -0.00176 0.00763 0.02532 28 4 C 1S 0.00519 -0.09178 0.01897 -0.13561 -0.11039 29 2S -0.00178 0.09903 -0.01567 0.13526 0.10676 30 2PX 0.00111 -0.03564 0.04057 -0.04389 0.01295 31 2PY 0.00095 -0.04371 0.01216 -0.01344 0.03638 32 2PZ 0.00074 -0.03223 0.01224 -0.03291 0.04370 33 3S 0.01461 0.19668 -0.04543 0.36049 0.36173 34 3PX -0.00618 0.00116 0.00254 -0.00084 0.00871 35 3PY -0.00580 -0.00351 0.00533 -0.00608 0.00288 36 3PZ -0.00452 -0.00500 0.00298 -0.01271 0.01241 37 5 C 1S 0.01208 -0.05470 -0.15171 -0.02323 0.02781 38 2S 0.00031 0.06176 0.15534 0.02991 -0.02493 39 2PX 0.00104 -0.01315 0.01695 -0.01326 -0.02275 40 2PY 0.00032 -0.02777 -0.09231 0.02403 0.03924 41 2PZ 0.00040 0.00223 -0.00297 0.00325 0.02083 42 3S -0.00080 0.11693 0.36836 0.05307 -0.08590 43 3PX -0.00226 0.00123 -0.00306 0.01324 -0.00988 44 3PY -0.00091 -0.00347 -0.01020 0.00364 0.00683 45 3PZ -0.00152 0.00378 0.00280 0.00353 0.00843 46 6 C 1S 0.01211 -0.05468 -0.15169 0.02337 0.02781 47 2S 0.00031 0.06174 0.15532 -0.03005 -0.02493 48 2PX 0.00104 -0.01313 0.01697 0.01325 -0.02277 49 2PY -0.00032 0.02779 0.09232 0.02392 -0.03921 50 2PZ 0.00041 0.00220 -0.00305 -0.00324 0.02083 51 3S -0.00081 0.11689 0.36826 -0.05342 -0.08590 52 3PX -0.00226 0.00121 -0.00307 -0.01324 -0.00986 53 3PY 0.00091 0.00349 0.01020 0.00362 -0.00683 54 3PZ -0.00155 0.00380 0.00277 -0.00354 0.00847 55 7 H 1S -0.00133 0.04736 -0.03071 -0.04544 -0.06877 56 2S 0.00808 -0.00019 -0.00355 -0.01453 -0.03190 57 8 H 1S -0.00133 0.04736 -0.03068 0.04547 -0.06877 58 2S 0.00806 -0.00019 -0.00354 0.01454 -0.03191 59 9 H 1S 0.00003 0.02448 0.07178 0.02001 -0.00425 60 2S 0.00226 -0.00239 0.00672 0.00399 0.00800 61 10 H 1S -0.00069 0.02718 0.06829 0.02314 -0.01434 62 2S 0.00035 0.00123 0.00413 0.00819 -0.00207 63 11 H 1S 0.00003 0.02447 0.07177 -0.02007 -0.00425 64 2S 0.00228 -0.00237 0.00672 -0.00400 0.00798 65 12 H 1S -0.00069 0.02717 0.06828 -0.02321 -0.01433 66 2S 0.00034 0.00125 0.00412 -0.00821 -0.00205 67 13 H 1S -0.00047 0.03520 -0.00417 -0.07475 0.09058 68 2S 0.00171 -0.00536 0.00244 -0.01560 0.03886 69 14 H 1S -0.00081 0.04370 -0.00039 -0.06448 0.09312 70 2S 0.00030 0.00396 0.00439 -0.00313 0.04148 71 15 H 1S -0.00080 0.04370 -0.00034 0.06447 0.09311 72 2S 0.00030 0.00395 0.00438 0.00312 0.04148 73 16 H 1S -0.00047 0.03520 -0.00411 0.07475 0.09058 74 2S 0.00170 -0.00536 0.00244 0.01560 0.03886 11 12 13 14 15 O O O O O Eigenvalues -- -0.78639 -0.70156 -0.66790 -0.63584 -0.58631 1 1 C 1S -0.00941 0.06483 -0.01308 0.00356 0.00257 2 2S 0.00554 -0.05573 0.01054 -0.00701 -0.01034 3 2PX -0.07018 -0.07638 -0.00438 0.06099 0.12707 4 2PY 0.01483 0.06537 -0.16948 -0.05035 -0.04210 5 2PZ -0.02789 -0.13154 -0.07588 0.10105 0.17066 6 3S 0.02726 -0.26462 0.05648 -0.00016 0.02121 7 3PX -0.03025 -0.04748 -0.00883 0.03829 0.08157 8 3PY 0.01474 0.02554 -0.11451 -0.02783 -0.01292 9 3PZ -0.01218 -0.07294 -0.05900 0.07322 0.11713 10 2 C 1S -0.04676 -0.08542 -0.00008 -0.00529 0.00723 11 2S 0.04756 0.08547 -0.00465 0.00197 -0.00873 12 2PX -0.00076 -0.01981 -0.07658 -0.10913 -0.10326 13 2PY -0.05105 -0.08852 -0.15279 0.04879 0.16817 14 2PZ 0.00738 -0.04623 -0.11749 -0.07800 -0.09363 15 3S 0.13927 0.31379 0.01743 0.03468 -0.01548 16 3PX -0.00405 -0.00224 -0.05576 -0.06958 -0.06386 17 3PY -0.02010 -0.04520 -0.08998 0.01737 0.09608 18 3PZ 0.00115 -0.02865 -0.08277 -0.04630 -0.06139 19 3 C 1S 0.04678 0.08541 -0.00007 -0.00530 0.00726 20 2S -0.04758 -0.08546 -0.00465 0.00198 -0.00876 21 2PX 0.00076 0.01976 -0.07646 -0.10923 -0.10339 22 2PY -0.05100 -0.08857 0.15290 -0.04863 -0.16807 23 2PZ -0.00741 0.04620 -0.11738 -0.07805 -0.09359 24 3S -0.13933 -0.31378 0.01739 0.03475 -0.01560 25 3PX 0.00404 0.00221 -0.05571 -0.06964 -0.06393 26 3PY -0.02008 -0.04523 0.09007 -0.01728 -0.09604 27 3PZ -0.00118 0.02863 -0.08271 -0.04633 -0.06136 28 4 C 1S 0.00940 -0.06483 -0.01310 0.00359 0.00254 29 2S -0.00554 0.05572 0.01056 -0.00705 -0.01030 30 2PX 0.07021 0.07642 -0.00423 0.06109 0.12709 31 2PY 0.01479 0.06521 0.16950 0.05030 0.04190 32 2PZ 0.02781 0.13157 -0.07579 0.10098 0.17069 33 3S -0.02724 0.26462 0.05654 -0.00027 0.02130 34 3PX 0.03026 0.04749 -0.00873 0.03836 0.08157 35 3PY 0.01472 0.02545 0.11454 0.02782 0.01279 36 3PZ 0.01214 0.07296 -0.05894 0.07317 0.11715 37 5 C 1S -0.12153 0.04031 -0.00326 0.00146 0.00538 38 2S 0.11171 -0.03514 0.00197 -0.00315 -0.00842 39 2PX 0.02539 -0.01443 0.00548 0.09045 -0.05994 40 2PY 0.12035 -0.03910 0.04821 0.02473 0.08185 41 2PZ -0.00525 0.02351 -0.05106 0.20172 -0.13584 42 3S 0.43448 -0.15511 0.01400 -0.00402 -0.00671 43 3PX -0.00153 -0.00172 0.00348 0.06359 -0.04769 44 3PY 0.04829 -0.02784 0.02829 0.01250 0.05249 45 3PZ 0.00472 0.01076 -0.03822 0.14647 -0.10057 46 6 C 1S 0.12153 -0.04031 -0.00331 0.00150 0.00540 47 2S -0.11173 0.03515 0.00202 -0.00319 -0.00844 48 2PX -0.02534 0.01447 0.00548 0.09031 -0.05993 49 2PY 0.12034 -0.03907 -0.04830 -0.02450 -0.08196 50 2PZ 0.00507 -0.02333 -0.05108 0.20183 -0.13583 51 3S -0.43446 0.15508 0.01417 -0.00414 -0.00676 52 3PX 0.00155 0.00175 0.00349 0.06348 -0.04769 53 3PY 0.04826 -0.02780 -0.02837 -0.01232 -0.05257 54 3PZ -0.00480 -0.01064 -0.03825 0.14654 -0.10059 55 7 H 1S 0.04425 0.11905 0.11364 0.05882 0.01952 56 2S 0.02097 0.07447 0.08375 0.04453 0.01826 57 8 H 1S -0.04426 -0.11905 0.11362 0.05888 0.01942 58 2S -0.02098 -0.07448 0.08372 0.04457 0.01818 59 9 H 1S 0.12307 -0.03238 -0.00274 0.12493 -0.05659 60 2S 0.06189 -0.01285 0.00009 0.10168 -0.04407 61 10 H 1S 0.11604 -0.05341 0.04494 -0.10782 0.09986 62 2S 0.05673 -0.02899 0.03456 -0.07893 0.08871 63 11 H 1S -0.12307 0.03242 -0.00274 0.12492 -0.05666 64 2S -0.06190 0.01287 0.00006 0.10168 -0.04410 65 12 H 1S -0.11604 0.05332 0.04503 -0.10786 0.09988 66 2S -0.05674 0.02894 0.03462 -0.07896 0.08872 67 13 H 1S -0.00560 -0.08284 0.11647 0.02260 0.01869 68 2S -0.00578 -0.05137 0.08682 0.02171 0.02406 69 14 H 1S -0.01673 -0.11183 -0.07099 0.06035 0.11244 70 2S -0.01475 -0.06567 -0.05376 0.05291 0.10331 71 15 H 1S 0.01666 0.11184 -0.07095 0.06027 0.11247 72 2S 0.01470 0.06568 -0.05374 0.05285 0.10335 73 16 H 1S 0.00562 0.08281 0.11647 0.02261 0.01869 74 2S 0.00580 0.05135 0.08682 0.02172 0.02405 16 17 18 19 20 O O O O O Eigenvalues -- -0.56313 -0.55806 -0.51216 -0.50024 -0.47618 1 1 C 1S -0.00732 -0.01330 -0.01901 -0.00008 -0.00196 2 2S 0.00578 0.01502 0.02236 0.00373 0.00672 3 2PX 0.00848 -0.05003 -0.07356 -0.10054 -0.10060 4 2PY -0.02181 0.25654 0.01570 0.13032 -0.11540 5 2PZ 0.05852 0.06314 -0.15141 0.08530 0.04651 6 3S 0.04198 0.02268 0.04523 -0.00734 -0.00813 7 3PX -0.00397 -0.01916 -0.05060 -0.09002 -0.10799 8 3PY -0.00258 0.20726 -0.01597 0.13168 -0.13013 9 3PZ 0.04497 0.07403 -0.13729 0.09017 0.04545 10 2 C 1S 0.00815 -0.01990 0.01572 0.00487 -0.01689 11 2S -0.00935 0.02099 -0.01346 -0.00818 0.01900 12 2PX -0.05969 0.07614 0.13519 -0.08502 -0.08819 13 2PY -0.04650 -0.00078 0.00652 -0.22543 0.11716 14 2PZ -0.04661 0.10272 0.12468 0.04393 0.15048 15 3S -0.02023 0.06610 -0.05972 0.00290 0.04787 16 3PX -0.05081 0.06370 0.12457 -0.09944 -0.08072 17 3PY -0.03481 0.00252 0.05988 -0.17319 0.09374 18 3PZ -0.03820 0.07851 0.13223 0.02106 0.15683 19 3 C 1S 0.00800 0.01996 -0.01576 0.00493 -0.01682 20 2S -0.00919 -0.02105 0.01350 -0.00824 0.01893 21 2PX -0.05924 -0.07662 -0.13584 -0.08425 -0.08653 22 2PY 0.04659 -0.00032 0.00714 0.22547 -0.11700 23 2PZ -0.04595 -0.10297 -0.12390 0.04459 0.15213 24 3S -0.01974 -0.06625 0.05990 0.00267 0.04792 25 3PX -0.05046 -0.06411 -0.12517 -0.09877 -0.07893 26 3PY 0.03490 0.00288 0.06037 0.17303 -0.09444 27 3PZ -0.03773 -0.07873 -0.13154 0.02173 0.15888 28 4 C 1S -0.00739 0.01325 0.01899 -0.00015 -0.00212 29 2S 0.00586 -0.01498 -0.02231 0.00383 0.00697 30 2PX 0.00819 0.05031 0.07289 -0.10100 -0.10175 31 2PY 0.02006 0.25665 0.01541 -0.13036 0.11563 32 2PZ 0.05905 -0.06265 0.15189 0.08473 0.04411 33 3S 0.04209 -0.02239 -0.04528 -0.00717 -0.00821 34 3PX -0.00409 0.01931 0.04994 -0.09039 -0.10870 35 3PY 0.00116 0.20728 -0.01619 -0.13158 0.13100 36 3PZ 0.04554 -0.07364 0.13778 0.08963 0.04337 37 5 C 1S -0.01029 0.00586 -0.00008 -0.00249 -0.00816 38 2S 0.02128 -0.00544 -0.00089 0.00245 0.01460 39 2PX -0.06128 -0.00429 0.06046 0.06490 0.13363 40 2PY -0.32750 -0.00206 -0.00013 0.05674 -0.06168 41 2PZ -0.00813 -0.02337 0.13488 -0.06315 -0.06488 42 3S -0.01075 -0.02480 0.00074 0.00967 0.01264 43 3PX -0.04840 -0.00888 0.05697 0.06656 0.14054 44 3PY -0.21716 0.00310 -0.00285 0.03864 -0.04356 45 3PZ -0.00474 -0.02267 0.14103 -0.05806 -0.06572 46 6 C 1S -0.01022 -0.00593 0.00004 -0.00247 -0.00817 47 2S 0.02121 0.00559 0.00094 0.00243 0.01460 48 2PX -0.06119 0.00382 -0.05958 0.06511 0.13272 49 2PY 0.32753 0.00015 -0.00034 -0.05679 0.06159 50 2PZ -0.00860 0.02318 -0.13542 -0.06248 -0.06713 51 3S -0.01102 0.02474 -0.00064 0.00959 0.01262 52 3PX -0.04835 0.00850 -0.05611 0.06675 0.13952 53 3PY 0.21713 0.00458 -0.00304 -0.03868 0.04344 54 3PZ -0.00506 0.02253 -0.14151 -0.05740 -0.06818 55 7 H 1S 0.05131 -0.05725 -0.14040 0.08951 -0.07230 56 2S 0.04510 -0.05192 -0.11388 0.08320 -0.07090 57 8 H 1S 0.05102 0.05760 0.14047 0.08893 -0.07400 58 2S 0.04482 0.05223 0.11395 0.08271 -0.07236 59 9 H 1S -0.12365 -0.01879 0.10111 0.01308 0.00134 60 2S -0.11972 -0.01331 0.09460 0.01683 -0.00121 61 10 H 1S -0.08854 0.01222 -0.09722 0.05122 0.01120 62 2S -0.08575 0.01331 -0.08182 0.04899 0.00426 63 11 H 1S -0.12374 0.01791 -0.10104 0.01345 -0.00035 64 2S -0.11980 0.01246 -0.09453 0.01722 -0.00280 65 12 H 1S -0.08855 -0.01274 0.09748 0.05078 0.01283 66 2S -0.08573 -0.01383 0.08204 0.04859 0.00580 67 13 H 1S 0.01183 -0.17568 0.02019 -0.11627 0.08470 68 2S 0.01107 -0.15610 0.00670 -0.10576 0.08198 69 14 H 1S 0.04284 0.09652 -0.09327 0.08128 -0.02923 70 2S 0.03698 0.06940 -0.08369 0.08424 -0.03176 71 15 H 1S 0.04354 -0.09622 0.09350 0.08096 -0.03090 72 2S 0.03749 -0.06914 0.08391 0.08395 -0.03336 73 16 H 1S 0.01063 0.17575 -0.02039 -0.11622 0.08521 74 2S 0.01002 0.15618 -0.00685 -0.10576 0.08226 21 22 23 24 25 O O O V V Eigenvalues -- -0.47191 -0.30530 -0.29475 0.14769 0.17392 1 1 C 1S 0.00598 -0.01382 -0.01506 -0.04196 0.00463 2 2S -0.01166 0.00258 0.01921 0.02070 -0.01602 3 2PX 0.06762 0.21626 -0.00121 0.22485 0.01140 4 2PY 0.01694 0.07186 0.01419 0.07281 -0.01108 5 2PZ 0.13511 -0.11261 0.02456 -0.11196 0.01265 6 3S 0.01727 0.09663 0.04345 0.34702 0.07583 7 3PX 0.04311 0.27436 0.00371 0.49705 0.01533 8 3PY 0.05240 0.08831 0.00303 0.19411 -0.00636 9 3PZ 0.11520 -0.15998 0.03634 -0.25373 0.05322 10 2 C 1S -0.00076 0.00214 -0.00189 0.00885 -0.00066 11 2S 0.00161 -0.00643 0.00402 0.00191 -0.00073 12 2PX -0.08388 0.08288 0.18160 -0.07619 -0.18762 13 2PY 0.01060 0.02445 0.01314 -0.01973 0.00479 14 2PZ -0.08527 -0.11564 -0.14321 0.07059 0.14046 15 3S -0.01801 0.02296 0.00373 -0.10867 -0.00999 16 3PX -0.09461 0.10038 0.22930 -0.20104 -0.42186 17 3PY -0.03391 0.05157 0.01214 -0.00491 -0.05231 18 3PZ -0.11103 -0.14971 -0.18510 0.15912 0.30795 19 3 C 1S 0.00099 -0.00216 -0.00189 0.00887 0.00067 20 2S -0.00188 0.00647 0.00397 0.00188 0.00075 21 2PX 0.08525 -0.08100 0.18231 -0.07686 0.18728 22 2PY 0.01221 0.02433 -0.01348 0.01974 0.00481 23 2PZ 0.08303 0.11429 -0.14444 0.07116 -0.14028 24 3S 0.01735 -0.02288 0.00404 -0.10884 0.00970 25 3PX 0.09582 -0.09801 0.23020 -0.20250 0.42081 26 3PY -0.03265 0.05147 -0.01278 0.00504 -0.05250 27 3PZ 0.10867 0.14799 -0.18670 0.16029 -0.30756 28 4 C 1S -0.00597 0.01371 -0.01518 -0.04199 -0.00482 29 2S 0.01158 -0.00243 0.01921 0.02065 0.01611 30 2PX -0.06615 -0.21616 0.00086 0.22474 -0.01053 31 2PY 0.01530 0.07192 -0.01485 -0.07293 -0.01137 32 2PZ -0.13573 0.11283 0.02354 -0.11192 -0.01317 33 3S -0.01708 -0.09640 0.04435 0.34772 -0.07418 34 3PX -0.04149 -0.27415 0.00639 0.49672 -0.01314 35 3PY 0.05050 0.08850 -0.00387 -0.19443 -0.00719 36 3PZ -0.11579 0.16035 0.03478 -0.25371 -0.05449 37 5 C 1S 0.00021 -0.00852 0.02090 0.01387 0.04275 38 2S -0.00065 0.01389 -0.01072 -0.01606 -0.01863 39 2PX 0.07901 0.11432 0.21411 0.12784 0.19707 40 2PY 0.00067 0.01782 -0.05120 -0.02349 -0.03881 41 2PZ 0.19410 -0.05879 -0.07375 -0.05800 -0.07028 42 3S 0.00297 0.01866 -0.12912 -0.01374 -0.34030 43 3PX 0.08563 0.15586 0.27443 0.30273 0.44432 44 3PY -0.00157 0.02402 -0.07870 -0.01390 -0.15166 45 3PZ 0.21357 -0.08090 -0.10618 -0.10778 -0.16852 46 6 C 1S -0.00009 0.00872 0.02079 0.01404 -0.04268 47 2S 0.00045 -0.01400 -0.01057 -0.01614 0.01857 48 2PX -0.08065 -0.11229 0.21535 0.12879 -0.19665 49 2PY -0.00013 0.01840 0.05088 0.02357 -0.03853 50 2PZ -0.19322 0.05804 -0.07415 -0.05819 0.06990 51 3S -0.00319 -0.01988 -0.12878 -0.01503 0.34011 52 3PX -0.08739 -0.15334 0.27614 0.30462 -0.44326 53 3PY -0.00221 0.02490 0.07824 0.01429 -0.15126 54 3PZ -0.21267 0.07982 -0.10678 -0.10802 0.16781 55 7 H 1S 0.08323 0.02486 0.00089 0.02619 -0.00481 56 2S 0.07052 0.03214 -0.00208 0.10630 -0.02918 57 8 H 1S -0.08215 -0.02484 0.00116 0.02618 0.00483 58 2S -0.06946 -0.03216 -0.00169 0.10628 0.02935 59 9 H 1S 0.14254 0.03571 0.00507 -0.04848 0.02875 60 2S 0.13561 0.04520 0.02420 -0.16305 0.19053 61 10 H 1S -0.14088 0.05126 -0.01270 -0.03112 0.01016 62 2S -0.13358 0.05582 0.00847 -0.12193 0.18141 63 11 H 1S -0.14261 -0.03554 0.00550 -0.04826 -0.02884 64 2S -0.13565 -0.04480 0.02479 -0.16202 -0.19091 65 12 H 1S 0.14059 -0.05145 -0.01230 -0.03117 -0.01037 66 2S 0.13336 -0.05580 0.00880 -0.12133 -0.18229 67 13 H 1S -0.03128 -0.02605 0.00283 0.00528 -0.00897 68 2S -0.01888 -0.04655 -0.00853 -0.03793 -0.03670 69 14 H 1S 0.09651 -0.00155 0.05766 -0.00075 -0.06073 70 2S 0.09295 -0.00275 0.07659 -0.11788 -0.23472 71 15 H 1S -0.09604 0.00210 0.05769 -0.00101 0.06076 72 2S -0.09248 0.00343 0.07666 -0.11875 0.23431 73 16 H 1S 0.03000 0.02611 0.00259 0.00522 0.00898 74 2S 0.01766 0.04655 -0.00897 -0.03819 0.03647 26 27 28 29 30 V V V V V Eigenvalues -- 0.25616 0.27305 0.30557 0.31952 0.32695 1 1 C 1S -0.07817 0.00556 -0.00188 -0.04603 0.06009 2 2S 0.03016 -0.00883 0.00476 0.00894 -0.01992 3 2PX -0.01185 -0.01891 0.01590 -0.04121 -0.02764 4 2PY -0.03419 0.08600 0.01827 -0.15392 0.00340 5 2PZ 0.10246 0.09391 0.01965 0.01978 -0.07718 6 3S 0.96600 -0.02128 -0.02567 0.76038 -0.75346 7 3PX 0.02734 -0.11186 0.15799 -0.20477 -0.23130 8 3PY -0.13276 0.39520 -0.03004 -0.54874 0.06115 9 3PZ 0.42862 0.29619 0.18717 -0.01164 -0.31992 10 2 C 1S -0.00466 0.05601 0.00581 0.01462 -0.00357 11 2S 0.00480 -0.01937 -0.00933 -0.01528 0.01260 12 2PX -0.00744 0.08033 0.01986 0.03512 0.02311 13 2PY -0.00332 0.06807 -0.01241 -0.03387 0.00421 14 2PZ -0.06038 0.06904 0.03514 -0.11323 -0.02163 15 3S 0.12502 -0.74420 0.04919 -0.02412 -0.08401 16 3PX -0.02917 0.25449 0.09806 0.04371 0.01548 17 3PY -0.02399 0.24311 -0.03008 0.06347 0.03271 18 3PZ -0.18753 0.20666 0.13172 -0.33069 0.01909 19 3 C 1S -0.00465 0.05599 0.00568 -0.01471 -0.00359 20 2S 0.00479 -0.01936 -0.00916 0.01530 0.01265 21 2PX -0.00752 0.08027 0.01942 -0.03537 0.02285 22 2PY 0.00336 -0.06816 0.01210 -0.03383 -0.00442 23 2PZ -0.06033 0.06904 0.03595 0.11303 -0.02130 24 3S 0.12484 -0.74403 0.04989 0.02490 -0.08421 25 3PX -0.02931 0.25448 0.09677 -0.04443 0.01460 26 3PY 0.02407 -0.24328 0.02955 0.06366 -0.03348 27 3PZ -0.18742 0.20651 0.13390 0.32990 0.01991 28 4 C 1S -0.07815 0.00559 -0.00189 0.04602 0.05998 29 2S 0.03014 -0.00883 0.00486 -0.00897 -0.01983 30 2PX -0.01184 -0.01890 0.01673 0.04113 -0.02712 31 2PY 0.03417 -0.08608 -0.01928 -0.15382 -0.00377 32 2PZ 0.10251 0.09381 0.01949 -0.02000 -0.07725 33 3S 0.96582 -0.02184 -0.02667 -0.76011 -0.75244 34 3PX 0.02722 -0.11198 0.16073 0.20402 -0.23008 35 3PY 0.13258 -0.39539 0.02617 -0.54900 -0.06270 36 3PZ 0.42871 0.29602 0.18745 0.01028 -0.32001 37 5 C 1S -0.05301 -0.01369 0.02227 0.08635 -0.07510 38 2S 0.01980 0.00656 -0.00495 -0.01769 0.02024 39 2PX 0.00603 0.00763 -0.08277 -0.01445 0.01242 40 2PY 0.07266 0.02015 -0.03449 -0.04337 0.09894 41 2PZ -0.00239 0.03743 -0.17814 -0.00291 -0.07402 42 3S 0.70273 0.19591 -0.32144 -1.20694 1.10505 43 3PX 0.02346 0.05211 -0.30514 -0.05732 0.00320 44 3PY 0.29932 0.11240 -0.13968 0.05054 0.49430 45 3PZ -0.08679 0.11202 -0.68451 -0.00617 -0.22313 46 6 C 1S -0.05306 -0.01383 0.02188 -0.08635 -0.07508 47 2S 0.01983 0.00659 -0.00485 0.01767 0.02023 48 2PX 0.00608 0.00758 -0.08317 0.01484 0.01180 49 2PY -0.07273 -0.02022 0.03409 -0.04343 -0.09897 50 2PZ -0.00230 0.03759 -0.17789 0.00387 -0.07367 51 3S 0.70323 0.19753 -0.31657 1.20705 1.10481 52 3PX 0.02379 0.05209 -0.30587 0.05884 0.00106 53 3PY -0.29990 -0.11256 0.13933 0.05049 -0.49331 54 3PZ -0.08628 0.11287 -0.68410 0.00970 -0.22191 55 7 H 1S 0.00413 0.04940 0.01915 0.01104 0.00726 56 2S -0.22396 0.94198 0.20392 -0.20133 0.01064 57 8 H 1S 0.00412 0.04938 0.01923 -0.01117 0.00736 58 2S -0.22386 0.94192 0.20508 0.19916 0.01160 59 9 H 1S 0.01469 0.00126 0.05483 -0.00522 -0.00614 60 2S -0.39788 -0.25842 1.11340 0.55731 -0.48839 61 10 H 1S -0.01788 -0.00074 -0.05025 0.00647 -0.02231 62 2S -0.54224 0.03646 -0.68217 0.53064 -1.01175 63 11 H 1S 0.01469 0.00126 0.05496 0.00489 -0.00608 64 2S -0.39854 -0.25983 1.11173 -0.56210 -0.48694 65 12 H 1S -0.01792 -0.00078 -0.05021 -0.00619 -0.02219 66 2S -0.54275 0.03604 -0.68357 -0.52614 -1.01053 67 13 H 1S -0.03036 0.03395 -0.00407 -0.00367 0.02189 68 2S -0.57001 0.60113 0.01504 -0.95796 0.38459 69 14 H 1S -0.01016 -0.03066 -0.01912 0.00077 0.01338 70 2S -0.74481 -0.51632 -0.20669 -0.03196 0.68701 71 15 H 1S -0.01012 -0.03062 -0.01919 -0.00065 0.01341 72 2S -0.74473 -0.51605 -0.20886 0.03322 0.68539 73 16 H 1S -0.03038 0.03395 -0.00392 0.00366 0.02205 74 2S -0.56989 0.60152 0.01954 0.95753 0.38618 31 32 33 34 35 V V V V V Eigenvalues -- 0.33667 0.35057 0.38785 0.38999 0.43021 1 1 C 1S 0.06283 -0.01017 -0.06549 0.03055 -0.02846 2 2S -0.03173 -0.00535 0.03051 -0.01057 -0.00717 3 2PX -0.16565 0.07007 -0.00533 0.01830 -0.00394 4 2PY -0.04494 -0.12044 -0.06550 0.15192 0.00180 5 2PZ 0.01948 -0.05891 -0.00771 0.08504 0.11914 6 3S -0.76235 0.25597 0.67805 -0.46578 0.65724 7 3PX -0.45542 0.29908 0.04064 0.17655 -0.09706 8 3PY -0.26662 -0.43245 -0.46374 0.83371 0.27254 9 3PZ -0.00674 -0.15828 -0.13702 0.54461 0.34908 10 2 C 1S 0.01344 -0.05506 0.08422 -0.04225 -0.03101 11 2S -0.02059 0.02044 -0.05032 0.00115 0.00768 12 2PX 0.07797 -0.10859 0.01857 -0.06117 -0.02088 13 2PY -0.03110 -0.06974 0.02352 -0.10698 0.02423 14 2PZ -0.07646 -0.01093 0.08381 -0.08493 -0.06973 15 3S -0.11225 0.77622 -0.93109 0.85592 0.39039 16 3PX 0.33455 -0.44111 0.33740 -0.22975 -0.19100 17 3PY -0.18810 -0.25543 0.23748 -0.53150 0.09719 18 3PZ -0.15646 -0.17058 0.61183 -0.37831 -0.54128 19 3 C 1S -0.01345 0.05512 -0.08404 -0.04253 0.03108 20 2S 0.02063 -0.02044 0.05033 0.00134 -0.00764 21 2PX -0.07804 0.10860 -0.01839 -0.06106 0.02098 22 2PY -0.03115 -0.06996 0.02316 0.10708 0.02403 23 2PZ 0.07638 0.01087 -0.08350 -0.08520 0.06968 24 3S 0.11213 -0.77722 0.92763 0.85927 -0.39201 25 3PX -0.33491 0.44110 -0.33670 -0.23058 0.19104 26 3PY -0.18800 -0.25638 0.23600 0.53213 0.09592 27 3PZ 0.15593 0.17030 -0.61031 -0.38009 0.54135 28 4 C 1S -0.06309 0.01008 0.06531 0.03072 0.02835 29 2S 0.03180 0.00539 -0.03045 -0.01064 0.00717 30 2PX 0.16562 -0.07026 0.00521 0.01816 0.00388 31 2PY -0.04494 -0.12041 -0.06498 -0.15225 0.00211 32 2PZ -0.01935 0.05901 0.00744 0.08513 -0.11932 33 3S 0.76565 -0.25463 -0.67538 -0.46726 -0.65535 34 3PX 0.45541 -0.29973 -0.04159 0.17571 0.09710 35 3PY -0.26679 -0.43224 -0.46090 -0.83586 0.27351 36 3PZ 0.00691 0.15859 0.13500 0.54535 -0.35027 37 5 C 1S -0.00261 -0.06647 -0.05278 0.00277 -0.02130 38 2S -0.00245 0.02626 0.02211 -0.00456 0.00372 39 2PX 0.19842 0.00067 0.01841 0.00568 -0.02858 40 2PY -0.00561 0.03575 0.03270 -0.01239 0.01292 41 2PZ -0.08327 0.03862 -0.02810 0.00198 -0.19708 42 3S 0.13552 0.78170 0.61483 -0.00607 0.33077 43 3PX 0.67577 0.06570 0.01449 0.01712 -0.33044 44 3PY 0.13407 0.15653 0.24590 0.02957 0.03731 45 3PZ -0.24583 0.21149 -0.22136 -0.04162 -1.14484 46 6 C 1S 0.00278 0.06652 0.05278 0.00305 0.02133 47 2S 0.00240 -0.02627 -0.02210 -0.00466 -0.00375 48 2PX -0.19810 -0.00063 -0.01842 0.00579 0.02839 49 2PY -0.00532 0.03579 0.03271 0.01248 0.01313 50 2PZ 0.08401 -0.03855 0.02807 0.00249 0.19708 51 3S -0.13786 -0.78246 -0.61498 -0.00959 -0.33140 52 3PX -0.67440 -0.06550 -0.01448 0.01829 0.32995 53 3PY 0.13556 0.15662 0.24628 -0.02923 0.03882 54 3PZ 0.24844 -0.21139 0.22130 -0.03780 1.14508 55 7 H 1S -0.02727 -0.02213 0.00103 0.02650 0.01000 56 2S -0.05548 -0.90959 1.14892 -0.98576 -0.53703 57 8 H 1S 0.02726 0.02210 -0.00110 0.02657 -0.00997 58 2S 0.05492 0.91045 -1.14525 -0.98934 0.53785 59 9 H 1S -0.02838 0.00093 -0.01779 -0.00598 -0.03606 60 2S -0.33487 -0.61356 -0.31049 0.01662 0.78366 61 10 H 1S -0.01731 -0.02177 -0.01415 -0.01429 0.01669 62 2S -0.28606 -0.27218 -0.61098 -0.01119 -1.22977 63 11 H 1S 0.02832 -0.00090 0.01781 -0.00587 0.03609 64 2S 0.33178 0.61380 0.31043 0.01550 -0.78340 65 12 H 1S 0.01748 0.02182 0.01422 -0.01431 -0.01670 66 2S 0.29181 0.27313 0.61126 -0.00610 1.23020 67 13 H 1S -0.05065 -0.01724 -0.02118 -0.00374 0.01169 68 2S 0.04984 -0.72086 -0.84913 1.14668 0.08889 69 14 H 1S 0.01306 -0.00046 -0.01837 0.01291 -0.01061 70 2S 0.60397 0.24542 -0.17576 -0.62290 -0.78277 71 15 H 1S -0.01309 0.00044 0.01831 0.01286 0.01062 72 2S -0.60562 -0.24652 0.17735 -0.62338 0.78370 73 16 H 1S 0.05063 0.01724 0.02120 -0.00361 -0.01167 74 2S -0.05161 0.72042 0.84470 1.14967 -0.09096 36 37 38 39 40 V V V V V Eigenvalues -- 0.43822 0.49106 0.53251 0.60074 0.65520 1 1 C 1S 0.03981 0.07754 -0.00216 0.04839 -0.05646 2 2S -0.01103 -0.00269 -0.00248 0.01093 -0.02441 3 2PX 0.03964 0.09611 0.04624 -0.04057 -0.04658 4 2PY -0.01763 -0.05695 0.01114 -0.05587 0.00552 5 2PZ -0.13639 0.08220 -0.02215 -0.08719 -0.08253 6 3S -0.70062 -1.51884 0.15652 -0.94028 1.83981 7 3PX -0.00224 0.88220 -0.03100 0.24993 -1.29036 8 3PY -0.13275 -0.85159 0.09030 -1.19138 0.72192 9 3PZ -0.68896 0.82894 -0.15428 0.06174 -1.44843 10 2 C 1S 0.03333 -0.07284 -0.00023 -0.12272 0.02643 11 2S -0.00414 0.00866 -0.00040 -0.00741 -0.00294 12 2PX -0.05020 0.09463 -0.04602 0.06872 -0.12404 13 2PY -0.06469 -0.03971 0.03366 0.13011 0.16678 14 2PZ 0.07355 0.10799 0.02065 0.09840 -0.09799 15 3S -0.72083 1.68213 -0.02811 2.99074 -0.57633 16 3PX -0.11614 0.79802 -0.24688 0.84963 -1.45128 17 3PY -0.44702 -0.69651 0.13695 2.10385 2.00043 18 3PZ 0.30570 0.75642 -0.07071 0.96025 -1.25043 19 3 C 1S -0.03321 -0.07287 -0.00002 0.12271 -0.02642 20 2S 0.00416 0.00867 0.00046 0.00744 0.00294 21 2PX 0.05014 0.09474 0.04632 -0.06867 0.12425 22 2PY -0.06492 0.03943 0.03369 0.13018 0.16667 23 2PZ -0.07355 0.10801 -0.02038 -0.09825 0.09801 24 3S 0.71805 1.68259 0.03384 -2.99051 0.57557 25 3PX 0.11536 0.79891 0.24968 -0.84767 1.45319 26 3PY -0.44847 0.69470 0.13922 2.10508 1.99821 27 3PZ -0.30583 0.75623 0.07303 -0.95894 1.25066 28 4 C 1S -0.03989 0.07756 0.00239 -0.04839 0.05646 29 2S 0.01101 -0.00268 0.00248 -0.01092 0.02441 30 2PX -0.03980 0.09628 -0.04585 0.04049 0.04659 31 2PY -0.01734 0.05674 0.01132 -0.05590 0.00548 32 2PZ 0.13614 0.08223 0.02269 0.08713 0.08244 33 3S 0.70230 -1.51864 -0.16117 0.94000 -1.83936 34 3PX 0.00098 0.88317 0.03403 -0.25098 1.29097 35 3PY -0.13195 0.85021 0.09251 -1.19072 0.71986 36 3PZ 0.68707 0.82923 0.15762 -0.06219 1.44808 37 5 C 1S 0.01890 -0.01276 0.09065 0.01120 -0.02416 38 2S -0.00228 0.01284 0.00879 0.00209 0.00333 39 2PX -0.11073 0.02947 -0.00084 -0.03142 0.03576 40 2PY -0.00881 -0.01727 0.19567 -0.01367 -0.02227 41 2PZ -0.09635 0.03427 0.00846 -0.04177 -0.01298 42 3S -0.30194 0.17859 -2.13038 -0.24582 0.51817 43 3PX -0.50681 0.00069 0.09055 -0.00312 0.00197 44 3PY -0.05629 0.06917 2.31807 0.04363 -0.37981 45 3PZ -0.76580 0.09002 -0.02625 -0.24487 0.07303 46 6 C 1S -0.01892 -0.01246 -0.09069 -0.01119 0.02413 47 2S 0.00231 0.01288 -0.00873 -0.00210 -0.00334 48 2PX 0.11063 0.02950 0.00100 0.03136 -0.03563 49 2PY -0.00877 0.01676 0.19573 -0.01357 -0.02259 50 2PZ 0.09648 0.03453 -0.00858 0.04187 0.01284 51 3S 0.30230 0.17180 2.13088 0.24578 -0.51778 52 3PX 0.50641 0.00133 -0.09009 0.00311 -0.00204 53 3PY -0.05571 -0.07580 2.31788 0.04381 -0.37978 54 3PZ 0.76631 0.09119 0.02397 0.24480 -0.07262 55 7 H 1S -0.04017 0.04817 -0.00769 -0.00122 0.06257 56 2S 0.11724 0.21116 -0.07161 0.85695 -0.31966 57 8 H 1S 0.04003 0.04816 0.00789 0.00121 -0.06263 58 2S -0.11578 0.21131 0.07206 -0.85679 0.31966 59 9 H 1S 0.00665 -0.00914 -0.04371 -0.01161 -0.01836 60 2S 0.99058 -0.28234 -0.42264 0.30931 -0.14682 61 10 H 1S 0.01937 -0.00154 -0.05103 -0.00548 0.02049 62 2S -0.51715 0.04312 -0.38450 -0.14228 0.06544 63 11 H 1S -0.00662 -0.00923 0.04379 0.01160 0.01842 64 2S -0.99104 -0.28436 0.42185 -0.30946 0.14637 65 12 H 1S -0.01931 -0.00176 0.05099 0.00542 -0.02029 66 2S 0.51705 0.04329 0.38460 0.14238 -0.06578 67 13 H 1S -0.01989 -0.05020 0.06152 0.06458 0.09711 68 2S -0.03282 -0.23206 0.11232 -0.55996 0.03545 69 14 H 1S 0.07723 -0.00387 -0.00473 -0.10903 0.05922 70 2S 1.13640 -0.08824 0.02502 0.63370 0.77980 71 15 H 1S -0.07715 -0.00395 0.00481 0.10903 -0.05936 72 2S -1.13458 -0.08867 -0.02631 -0.63332 -0.77947 73 16 H 1S 0.01995 -0.05002 -0.06172 -0.06460 -0.09699 74 2S 0.03077 -0.23138 -0.11277 0.55961 -0.03532 41 42 43 44 45 V V V V V Eigenvalues -- 0.85342 0.90148 0.93068 0.97089 0.98992 1 1 C 1S 0.00959 0.00621 -0.02196 -0.00249 0.00598 2 2S -0.07094 0.05577 -0.00848 -0.01954 0.05843 3 2PX 0.09255 -0.29733 0.14466 0.29807 -0.46123 4 2PY -0.32774 0.03334 -0.07860 -0.00163 -0.12613 5 2PZ 0.05918 -0.20207 0.13950 -0.29503 0.05731 6 3S -0.04125 0.17347 -0.05982 0.00804 0.20044 7 3PX 0.02389 0.42382 -0.22971 -0.37458 0.61030 8 3PY 0.39462 -0.05551 0.25143 -0.08561 0.37809 9 3PZ 0.04782 0.37179 -0.26789 0.45792 -0.14706 10 2 C 1S -0.00688 -0.00638 0.00846 0.00740 0.02601 11 2S -0.04588 0.11924 0.08234 -0.11489 0.08434 12 2PX -0.12023 0.27809 0.06313 0.06807 0.03656 13 2PY -0.07299 -0.24521 0.36696 -0.18329 -0.27174 14 2PZ -0.09350 0.03744 -0.33050 -0.20904 0.13149 15 3S 0.06968 0.01301 -0.11574 -0.02822 -0.22976 16 3PX 0.15431 -0.20043 -0.01839 0.05360 -0.20385 17 3PY -0.07272 0.28954 -0.42227 0.27617 0.03313 18 3PZ 0.14087 -0.07499 0.24668 0.13374 -0.13247 19 3 C 1S -0.00680 -0.00638 0.00843 0.00728 -0.02605 20 2S -0.04583 0.11918 0.08226 -0.11517 -0.08407 21 2PX -0.12005 0.27804 0.06239 0.06802 -0.03726 22 2PY 0.07323 0.24482 -0.36699 0.18232 -0.27177 23 2PZ -0.09366 0.03752 -0.33054 -0.20939 -0.13085 24 3S 0.06863 0.01285 -0.11560 -0.02725 0.22949 25 3PX 0.15342 -0.20068 -0.01730 0.05415 0.20382 26 3PY 0.07184 -0.28969 0.42253 -0.27646 0.03330 27 3PZ 0.13989 -0.07546 0.24671 0.13402 0.13197 28 4 C 1S 0.00954 0.00619 -0.02196 -0.00250 -0.00594 29 2S -0.07090 0.05571 -0.00847 -0.01966 -0.05838 30 2PX 0.09249 -0.29759 0.14490 0.29951 0.46023 31 2PY 0.32761 -0.03290 0.07851 0.00109 -0.12595 32 2PZ 0.05905 -0.20185 0.13978 -0.29489 -0.05635 33 3S -0.03983 0.17384 -0.06015 0.00713 -0.20055 34 3PX 0.02315 0.42358 -0.23014 -0.37672 -0.60897 35 3PY -0.39533 0.05457 -0.25121 0.08716 0.37758 36 3PZ 0.04708 0.37123 -0.26791 0.45813 0.14585 37 5 C 1S 0.00016 -0.00098 0.00728 0.01294 0.01548 38 2S -0.10350 0.02327 0.02276 0.04036 -0.09508 39 2PX 0.00142 -0.17990 -0.13893 0.34109 0.38287 40 2PY 0.42698 0.04024 -0.15904 -0.26726 0.08208 41 2PZ -0.02661 -0.16805 -0.25682 -0.04841 -0.10715 42 3S -0.25359 -0.09275 0.04172 0.13681 0.17728 43 3PX 0.04752 0.22982 0.16358 -0.38877 -0.75722 44 3PY -0.59234 -0.08086 0.20143 0.32600 -0.02163 45 3PZ 0.01937 0.28690 0.36862 0.05390 0.12113 46 6 C 1S 0.00016 -0.00104 0.00729 0.01288 -0.01552 47 2S -0.10358 0.02328 0.02275 0.04078 0.09474 48 2PX 0.00150 -0.17995 -0.13896 0.34002 -0.38443 49 2PY -0.42705 -0.04010 0.15863 0.26737 0.08169 50 2PZ -0.02639 -0.16811 -0.25704 -0.04808 0.10728 51 3S -0.25325 -0.09158 0.04153 0.13632 -0.17714 52 3PX 0.04742 0.22951 0.16316 -0.38626 0.75881 53 3PY 0.59241 0.08221 -0.20132 -0.32539 -0.02149 54 3PZ 0.01909 0.28742 0.36900 0.05343 -0.12123 55 7 H 1S 0.20965 0.06707 0.13278 0.10450 0.17005 56 2S -0.10518 -0.03381 -0.07177 0.03225 -0.11849 57 8 H 1S 0.20988 0.06703 0.13261 0.10379 -0.17014 58 2S -0.10563 -0.03386 -0.07173 0.03275 0.11831 59 9 H 1S 0.05704 -0.27467 -0.23258 0.16358 0.15252 60 2S 0.07496 0.02093 0.05626 -0.06725 0.05546 61 10 H 1S 0.08552 0.26564 0.25276 0.09826 0.06791 62 2S 0.08140 0.00443 -0.05776 -0.02508 -0.05928 63 11 H 1S 0.05698 -0.27468 -0.23264 0.16301 -0.15319 64 2S 0.07485 0.02096 0.05619 -0.06746 -0.05512 65 12 H 1S 0.08558 0.26555 0.25268 0.09829 -0.06873 66 2S 0.08140 0.00482 -0.05779 -0.02487 0.05938 67 13 H 1S 0.30821 0.10207 -0.05026 0.02228 0.21842 68 2S -0.05584 -0.07394 0.09909 -0.06586 0.02247 69 14 H 1S -0.12910 -0.16423 0.02434 -0.28670 0.13576 70 2S -0.04881 -0.11808 -0.02083 0.01991 -0.11662 71 15 H 1S -0.12917 -0.16432 0.02428 -0.28685 -0.13491 72 2S -0.04859 -0.11772 -0.02085 0.02023 0.11656 73 16 H 1S 0.30837 0.10204 -0.05034 0.02157 -0.21801 74 2S -0.05577 -0.07383 0.09916 -0.06602 -0.02232 46 47 48 49 50 V V V V V Eigenvalues -- 1.01341 1.02561 1.07171 1.07741 1.08150 1 1 C 1S 0.00498 -0.03208 -0.03741 -0.01904 0.02830 2 2S -0.04289 0.09549 0.01158 -0.16118 0.10365 3 2PX -0.10607 -0.11153 -0.16974 0.20248 0.02912 4 2PY -0.23768 0.26158 0.09968 0.10993 -0.02005 5 2PZ 0.00940 -0.46685 -0.27137 -0.17637 0.05000 6 3S 0.08004 0.29762 -0.00623 0.23162 -0.14621 7 3PX 0.07435 0.02328 0.08147 -0.02108 0.02575 8 3PY 0.36251 -0.17591 -0.12550 -0.20347 0.12408 9 3PZ -0.08605 0.57174 0.47016 0.33044 -0.08701 10 2 C 1S 0.00221 0.08116 0.03237 0.00412 0.00134 11 2S 0.03096 -0.06784 0.06531 -0.17220 0.08020 12 2PX 0.07672 0.03004 -0.48674 0.17143 0.09869 13 2PY -0.09614 -0.29531 0.21861 0.04806 -0.17814 14 2PZ -0.18424 -0.12035 0.11849 -0.24924 0.14025 15 3S -0.22668 0.01847 0.07829 0.28186 -0.14294 16 3PX -0.04156 -0.20681 0.48833 -0.10581 -0.12024 17 3PY 0.16341 0.26264 -0.16270 -0.12548 -0.01171 18 3PZ 0.17354 -0.14637 -0.08397 0.14774 -0.09794 19 3 C 1S 0.00116 -0.08124 0.03230 0.00400 -0.00113 20 2S 0.03191 0.06752 0.06588 -0.17161 -0.08032 21 2PX 0.07652 -0.03148 -0.48539 0.17285 -0.10093 22 2PY 0.09301 -0.29624 -0.21763 -0.04798 -0.17953 23 2PZ -0.18236 0.12323 0.11899 -0.24963 -0.14063 24 3S -0.22575 -0.01574 0.07711 0.28025 0.14471 25 3PX -0.03844 0.20758 0.48685 -0.10782 0.12279 26 3PY -0.16032 0.26433 0.16304 0.12617 -0.01034 27 3PZ 0.17600 0.14374 -0.08414 0.14852 0.09812 28 4 C 1S 0.00545 0.03207 -0.03721 -0.01889 -0.02860 29 2S -0.04409 -0.09489 0.01212 -0.16088 -0.10410 30 2PX -0.10484 0.11325 -0.16964 0.20272 -0.02921 31 2PY 0.24116 0.25861 -0.09901 -0.10955 -0.02128 32 2PZ 0.01586 0.46733 -0.27080 -0.17566 -0.05271 33 3S 0.07564 -0.29860 -0.00717 0.23119 0.14706 34 3PX 0.07510 -0.02430 0.08204 -0.02094 -0.02510 35 3PY -0.36424 -0.17156 0.12414 0.20205 0.12593 36 3PZ -0.09333 -0.57150 0.46941 0.32887 0.09180 37 5 C 1S 0.00628 -0.00616 -0.00431 -0.02298 -0.06562 38 2S -0.02188 0.03817 -0.11397 -0.18036 0.02862 39 2PX -0.32003 -0.10636 0.01717 -0.18990 -0.09548 40 2PY -0.29996 0.00571 -0.01132 0.31403 -0.46816 41 2PZ 0.30957 0.03790 -0.02926 0.15274 0.09812 42 3S 0.26702 -0.11454 0.21516 0.07896 0.06448 43 3PX 0.30523 0.15184 0.05640 0.12366 0.28079 44 3PY 0.53738 0.10114 0.13962 -0.32496 0.54727 45 3PZ -0.40041 -0.24518 0.04014 -0.16879 -0.26217 46 6 C 1S 0.00638 0.00610 -0.00471 -0.02328 0.06549 47 2S -0.02257 -0.03769 -0.11384 -0.18021 -0.02996 48 2PX -0.31840 0.11046 0.01698 -0.19010 0.09432 49 2PY 0.30043 0.00166 0.01417 -0.31161 -0.46956 50 2PZ 0.30782 -0.04208 -0.02870 0.15361 -0.09683 51 3S 0.26855 0.11037 0.21601 0.07942 -0.06284 52 3PX 0.30288 -0.15567 0.05724 0.12421 -0.27959 53 3PY -0.53685 0.10887 -0.14230 0.32246 0.54820 54 3PZ -0.39556 0.25043 0.03876 -0.17117 0.26077 55 7 H 1S 0.26105 0.30745 0.30952 -0.25945 0.07301 56 2S -0.05674 -0.24973 -0.09905 0.12227 -0.07437 57 8 H 1S 0.25725 -0.31101 0.30972 -0.25968 -0.07196 58 2S -0.05328 0.25045 -0.09937 0.12215 0.07418 59 9 H 1S -0.01560 0.02437 -0.22713 -0.19598 -0.35256 60 2S -0.07476 0.06667 0.00807 0.14034 0.05927 61 10 H 1S -0.32709 -0.14127 -0.13187 -0.24710 -0.36488 62 2S -0.02562 -0.10695 0.02502 0.12707 -0.02785 63 11 H 1S -0.01585 -0.02386 -0.22908 -0.19708 0.35061 64 2S -0.07554 -0.06577 0.00860 0.14084 -0.05892 65 12 H 1S -0.32533 0.14566 -0.13413 -0.24893 0.36310 66 2S -0.02420 0.10739 0.02503 0.12657 0.02854 67 13 H 1S 0.14498 -0.08176 -0.16229 -0.30507 0.33441 68 2S 0.00301 0.01337 0.02096 0.08401 -0.08241 69 14 H 1S -0.02769 -0.28135 -0.29071 -0.23818 0.22857 70 2S 0.05438 -0.08328 -0.00227 -0.03359 -0.12743 71 15 H 1S -0.02358 0.28219 -0.28928 -0.23702 -0.23117 72 2S 0.05492 0.08249 -0.00300 -0.03385 0.12704 73 16 H 1S 0.14612 0.08035 -0.16019 -0.30337 -0.33655 74 2S 0.00265 -0.01347 0.02047 0.08372 0.08277 51 52 53 54 55 V V V V V Eigenvalues -- 1.11529 1.13248 1.19139 1.21414 1.28466 1 1 C 1S 0.01109 -0.01215 -0.01461 0.00726 -0.00358 2 2S -0.06449 0.14066 0.05226 -0.11305 0.02808 3 2PX 0.12205 -0.04654 -0.52487 0.52453 0.06110 4 2PY -0.09674 0.30955 -0.02180 -0.05462 0.57850 5 2PZ -0.05817 -0.32085 0.14112 -0.24864 0.41209 6 3S 0.17952 -0.09129 -0.24566 0.21189 -0.00943 7 3PX 0.06200 0.23606 0.70157 -0.54414 -0.16900 8 3PY 0.33243 -0.27476 -0.08919 0.23853 -1.07880 9 3PZ -0.09946 0.25498 -0.09898 0.48201 -0.76439 10 2 C 1S -0.01043 0.02506 0.02670 -0.00670 -0.00634 11 2S 0.03555 0.18432 -0.12197 0.03436 0.04585 12 2PX 0.59315 0.12682 0.16736 -0.11897 -0.12603 13 2PY 0.10642 0.27997 0.15286 -0.13622 -0.16996 14 2PZ -0.40173 -0.09592 -0.31799 0.23646 -0.17422 15 3S -0.38855 0.13271 0.38324 -0.18794 -0.39738 16 3PX -0.87506 -0.07198 -0.19772 0.42276 0.28785 17 3PY -0.34545 -0.27879 -0.24955 -0.01396 0.57313 18 3PZ 0.43503 0.15439 0.41599 -0.41747 0.45084 19 3 C 1S 0.01042 0.02500 0.02662 0.00675 -0.00639 20 2S -0.03618 0.18436 -0.12180 -0.03483 0.04606 21 2PX -0.59387 0.12544 0.16537 0.11894 -0.12582 22 2PY 0.10707 -0.28023 -0.15320 -0.13625 0.17135 23 2PZ 0.40237 -0.09570 -0.31742 -0.23721 -0.17376 24 3S 0.38903 0.13365 0.38330 0.18829 -0.39645 25 3PX 0.87573 -0.06971 -0.19402 -0.42311 0.28804 26 3PY -0.34611 0.27840 0.25011 -0.01382 -0.57720 27 3PZ -0.43597 0.15452 0.41534 0.41852 0.44987 28 4 C 1S -0.01114 -0.01214 -0.01467 -0.00728 -0.00350 29 2S 0.06388 0.14071 0.05208 0.11326 0.02792 30 2PX -0.12110 -0.04715 -0.52388 -0.52574 0.06163 31 2PY -0.09641 -0.30959 0.02210 -0.05419 -0.57869 32 2PZ 0.05767 -0.32060 0.14068 0.24966 0.41220 33 3S -0.17894 -0.09211 -0.24611 -0.21278 -0.00902 34 3PX -0.06266 0.23638 0.70075 0.54550 -0.17056 35 3PY 0.33236 0.27548 0.08900 0.23853 1.07967 36 3PZ 0.10101 0.25475 -0.09783 -0.48355 -0.76486 37 5 C 1S -0.00319 0.00653 0.00336 -0.00056 -0.00708 38 2S 0.02057 0.09386 0.03675 0.12238 0.00519 39 2PX 0.20969 -0.12802 0.39400 0.41847 -0.01154 40 2PY 0.00416 0.13831 0.09398 -0.03870 0.01656 41 2PZ -0.06090 0.19058 -0.03168 -0.22967 0.10104 42 3S 0.00189 -0.30318 -0.31843 -0.22612 0.04121 43 3PX -0.32723 -0.02133 -0.29174 -0.40720 -0.01318 44 3PY 0.03826 -0.39479 -0.23835 -0.20542 -0.01287 45 3PZ -0.07680 -0.22291 -0.11536 0.41717 -0.05295 46 6 C 1S 0.00312 0.00645 0.00334 0.00056 -0.00702 47 2S -0.02129 0.09401 0.03705 -0.12214 0.00522 48 2PX -0.21040 -0.12873 0.39510 -0.41750 -0.01052 49 2PY 0.00377 -0.13757 -0.09389 -0.03832 -0.01802 50 2PZ 0.06084 0.19120 -0.03171 0.22943 0.10452 51 3S -0.00076 -0.30350 -0.31904 0.22526 0.04213 52 3PX 0.32786 -0.02001 -0.29249 0.40641 -0.01501 53 3PY 0.03823 0.39358 0.23823 -0.20579 0.01566 54 3PZ 0.07692 -0.22471 -0.11513 -0.41721 -0.06031 55 7 H 1S -0.05636 0.30377 0.05001 0.06271 0.07435 56 2S -0.07066 -0.18667 -0.01616 -0.03800 0.38215 57 8 H 1S 0.05557 0.30346 0.04960 -0.06261 0.07438 58 2S 0.07123 -0.18609 -0.01558 0.03806 0.38296 59 9 H 1S 0.06711 0.39620 0.06752 -0.02534 -0.11966 60 2S 0.03979 -0.06192 0.10058 0.01744 0.10366 61 10 H 1S -0.09894 0.16504 -0.17145 0.06175 0.03512 62 2S -0.07372 -0.01051 0.15383 0.17756 -0.09702 63 11 H 1S -0.06824 0.39577 0.06726 0.02524 -0.12110 64 2S -0.03950 -0.06163 0.10071 -0.01683 0.10833 65 12 H 1S 0.09799 0.16464 -0.17142 -0.06218 0.03634 66 2S 0.07391 -0.01100 0.15406 -0.17731 -0.10069 67 13 H 1S 0.12478 0.12694 -0.11714 0.09081 0.34118 68 2S 0.03905 -0.14561 0.01187 0.08922 -0.91121 69 14 H 1S 0.00688 0.19175 -0.11115 -0.02554 -0.30233 70 2S -0.00989 -0.12887 0.05245 -0.17808 0.82476 71 15 H 1S -0.00783 0.19206 -0.11128 0.02540 -0.30234 72 2S 0.00975 -0.12895 0.05224 0.17905 0.82547 73 16 H 1S -0.12564 0.12681 -0.11757 -0.09084 0.34164 74 2S -0.03851 -0.14588 0.01213 -0.08942 -0.91178 56 57 58 59 60 V V V V V Eigenvalues -- 1.30392 1.30665 1.31008 1.35217 1.35704 1 1 C 1S 0.01078 -0.00515 0.03605 0.00230 0.00494 2 2S -0.00790 -0.01036 -0.06536 -0.00632 -0.11744 3 2PX 0.06541 0.01799 0.23904 -0.01480 0.11018 4 2PY -0.21816 0.28936 0.03898 -0.08294 0.32642 5 2PZ -0.12648 0.12907 0.26749 -0.03094 0.34343 6 3S 0.25178 -0.41055 0.13133 -0.01127 0.43332 7 3PX -0.30537 0.10260 -0.68843 -0.02475 -0.26205 8 3PY 0.45148 -0.76689 -0.22742 0.14725 -0.36771 9 3PZ 0.16620 -0.28843 -0.62349 -0.03412 -0.61628 10 2 C 1S -0.00012 -0.01922 0.00127 0.00673 0.02256 11 2S 0.02834 0.04464 -0.02154 -0.07355 -0.12463 12 2PX 0.16741 -0.28369 0.14636 -0.02021 0.22113 13 2PY 0.05919 -0.29573 -0.48482 0.02493 0.12613 14 2PZ 0.21938 -0.41487 0.02700 -0.00744 0.24560 15 3S -0.22308 0.58892 0.39429 0.00244 -0.14416 16 3PX -0.36698 0.80027 -0.18168 -0.03573 -0.57669 17 3PY -0.10073 0.87884 1.38400 -0.03513 -0.15592 18 3PZ -0.63085 1.09511 0.06061 -0.01172 -0.55037 19 3 C 1S 0.00009 0.01923 -0.00135 0.00635 -0.02269 20 2S -0.02820 -0.04475 0.02198 -0.07145 0.12592 21 2PX -0.16827 0.28329 -0.14736 -0.02394 -0.22105 22 2PY 0.05998 -0.29591 -0.48421 -0.02280 0.12700 23 2PZ -0.22000 0.41378 -0.02730 -0.01151 -0.24523 24 3S 0.22188 -0.58925 -0.39584 0.00506 0.14372 25 3PX 0.36859 -0.79903 0.18377 -0.02601 0.57761 26 3PY -0.10329 0.87895 1.38279 0.03193 -0.15755 27 3PZ 0.63263 -1.09269 -0.05981 -0.00233 0.55024 28 4 C 1S -0.01079 0.00513 -0.03604 0.00218 -0.00498 29 2S 0.00787 0.01043 0.06527 -0.00450 0.11746 30 2PX -0.06524 -0.01788 -0.23846 -0.01620 -0.10942 31 2PY -0.22083 0.28787 0.03865 0.08785 0.32517 32 2PZ 0.12794 -0.12818 -0.26667 -0.03615 -0.34271 33 3S -0.25156 0.41024 -0.13105 -0.01804 -0.43293 34 3PX 0.30537 -0.10301 0.68717 -0.02078 0.26181 35 3PY 0.45635 -0.76371 -0.22744 -0.15207 -0.36547 36 3PZ -0.16903 0.28658 0.62176 -0.02506 0.61655 37 5 C 1S 0.00848 -0.00226 0.01885 0.00078 0.01554 38 2S -0.04503 0.04883 -0.08627 0.00577 -0.01748 39 2PX 0.13259 0.26416 -0.26427 0.25376 0.01566 40 2PY 0.24488 -0.08677 0.53116 -0.00055 -0.23287 41 2PZ 0.66100 0.32835 -0.09485 0.59369 0.10348 42 3S 0.31382 -0.22652 0.58148 -0.02059 -0.18593 43 3PX -0.26718 -0.51656 0.63596 -0.29622 -0.10367 44 3PY -0.52721 0.19465 -1.07178 -0.00135 0.43160 45 3PZ -1.39329 -0.72755 0.27658 -0.71031 -0.23612 46 6 C 1S -0.00850 0.00225 -0.01883 0.00060 -0.01555 47 2S 0.04499 -0.04878 0.08622 0.00592 0.01727 48 2PX -0.13198 -0.26348 0.26346 0.25355 -0.01947 49 2PY 0.24410 -0.08725 0.53173 -0.00072 -0.23294 50 2PZ -0.66093 -0.32737 0.09391 0.59306 -0.11179 51 3S -0.31377 0.22634 -0.58056 -0.01923 0.18661 52 3PX 0.26616 0.51557 -0.63504 -0.29507 0.10815 53 3PY -0.52548 0.19570 -1.07299 0.00396 0.43157 54 3PZ 1.39389 0.72641 -0.27503 -0.70858 0.24612 55 7 H 1S 0.15920 -0.34005 0.05503 0.00206 0.33498 56 2S -0.44151 1.03220 0.25789 -0.02146 -0.72883 57 8 H 1S -0.15946 0.34002 -0.05549 -0.00332 -0.33520 58 2S 0.44355 -1.03090 -0.25682 -0.00939 0.72952 59 9 H 1S -0.27372 -0.15420 -0.07764 -0.47728 0.20970 60 2S 0.89107 0.53550 -0.04322 0.84987 -0.13705 61 10 H 1S 0.20444 0.19804 -0.05337 0.48642 0.26772 62 2S -0.72723 -0.53825 0.43128 -0.83633 -0.41213 63 11 H 1S 0.27319 0.15354 0.07825 -0.47985 -0.20292 64 2S -0.89063 -0.53419 0.04153 0.85172 0.12444 65 12 H 1S -0.20398 -0.19726 0.05300 0.48378 -0.27465 66 2S 0.72672 0.53695 -0.43087 -0.83268 0.42416 67 13 H 1S -0.10008 0.17771 0.21404 -0.04675 0.27256 68 2S 0.30298 -0.49876 -0.29151 0.13429 -0.58566 69 14 H 1S 0.09688 -0.12601 0.04190 0.15810 -0.41536 70 2S -0.26052 0.42177 0.45533 -0.11442 0.80656 71 15 H 1S -0.09804 0.12549 -0.04267 0.16431 0.41277 72 2S 0.26382 -0.41989 -0.45364 -0.12623 -0.80454 73 16 H 1S 0.10166 -0.17701 -0.21311 -0.05117 -0.27177 74 2S -0.30738 0.49628 0.29021 0.14287 0.58324 61 62 63 64 65 V V V V V Eigenvalues -- 1.37828 1.40540 1.41776 1.45594 1.54084 1 1 C 1S 0.00218 -0.00526 -0.04755 -0.04895 -0.00194 2 2S -0.04275 0.04474 0.23761 0.29401 -0.14723 3 2PX -0.24592 0.13754 -0.02093 0.03556 -0.08024 4 2PY 0.00212 -0.37540 -0.13654 -0.18103 0.39123 5 2PZ -0.18269 0.00102 0.27487 0.37527 -0.03166 6 3S -0.34658 0.33920 -0.20637 -0.23315 1.26665 7 3PX 0.57001 -0.47850 0.15292 -0.11246 0.01937 8 3PY -0.15729 0.62179 0.19770 0.16630 -1.05384 9 3PZ 0.42711 -0.22307 -0.36699 -0.95626 -0.41826 10 2 C 1S -0.02334 -0.00203 0.00059 -0.00330 0.00743 11 2S 0.11448 -0.01737 0.01946 0.03956 -0.22863 12 2PX -0.41886 0.10669 0.03639 0.07099 0.28482 13 2PY -0.07646 -0.41760 -0.01477 -0.14384 -0.12414 14 2PZ -0.39731 -0.01458 0.12539 0.03642 0.14052 15 3S 0.18095 0.19470 -0.06921 0.10078 1.36882 16 3PX 0.62744 -0.43099 -0.14922 -0.34496 -1.07962 17 3PY -0.12067 1.20690 0.02168 0.84691 1.39360 18 3PZ 0.61088 -0.22466 -0.17231 -0.02743 -0.59996 19 3 C 1S -0.02335 0.00199 0.00057 0.00333 -0.00745 20 2S 0.11435 0.01777 0.01950 -0.03997 0.22937 21 2PX -0.41874 -0.10719 0.03671 -0.07086 -0.28539 22 2PY 0.07747 -0.41731 0.01625 -0.14373 -0.12304 23 2PZ -0.39721 0.01490 0.12531 -0.03637 -0.14088 24 3S 0.18166 -0.19541 -0.06897 -0.10063 -1.37174 25 3PX 0.62765 0.43199 -0.15063 0.34542 1.08189 26 3PY 0.11834 1.20632 -0.02624 0.84624 1.39003 27 3PZ 0.61079 0.22428 -0.17305 0.02778 0.60116 28 4 C 1S 0.00224 0.00510 -0.04759 0.04892 0.00201 29 2S -0.04301 -0.04399 0.23791 -0.29395 0.14675 30 2PX -0.24574 -0.13776 -0.02014 -0.03581 0.08069 31 2PY -0.00190 -0.37449 0.13798 -0.18091 0.39141 32 2PZ -0.18267 -0.00036 0.27530 -0.37504 0.03169 33 3S -0.34607 -0.33968 -0.20548 0.23305 -1.26582 34 3PX 0.56956 0.47948 0.15048 0.11273 -0.02151 35 3PY 0.15689 0.61991 -0.20033 0.16628 -1.05343 36 3PZ 0.42681 0.22242 -0.36871 0.95572 0.41697 37 5 C 1S 0.02521 0.02807 0.03651 -0.03194 0.00641 38 2S -0.08215 -0.16657 -0.16771 0.19416 0.01885 39 2PX -0.13640 -0.19819 -0.18634 0.21084 0.08146 40 2PY -0.10022 -0.40205 -0.06444 -0.00234 -0.09590 41 2PZ 0.01348 0.06543 0.15741 -0.06264 -0.17276 42 3S 0.10163 0.02648 0.17074 -0.48997 -0.54046 43 3PX 0.21442 0.35603 0.25054 -0.50796 0.17270 44 3PY 0.05205 0.74111 -0.07171 0.17877 0.63297 45 3PZ -0.01087 -0.08240 -0.23518 0.09760 0.96119 46 6 C 1S 0.02525 -0.02795 0.03660 0.03194 -0.00643 47 2S -0.08245 0.16599 -0.16825 -0.19407 -0.01866 48 2PX -0.13663 0.19764 -0.18723 -0.21107 -0.08136 49 2PY 0.10005 -0.40183 0.06596 -0.00224 -0.09553 50 2PZ 0.01374 -0.06327 0.15744 0.06233 0.17289 51 3S 0.10273 -0.02566 0.17091 0.49011 0.54062 52 3PX 0.21488 -0.35526 0.25202 0.50825 -0.17253 53 3PY -0.05106 0.74125 0.06876 0.17849 0.63141 54 3PZ -0.01136 0.07931 -0.23607 -0.09737 -0.96219 55 7 H 1S -0.57023 -0.12227 0.04097 0.08724 -0.14176 56 2S 0.91403 0.23237 -0.16572 0.01728 -0.27554 57 8 H 1S -0.57025 0.12193 0.04059 -0.08662 0.14230 58 2S 0.91438 -0.23239 -0.16466 -0.01791 0.27688 59 9 H 1S 0.20679 0.35033 0.38347 -0.26527 -0.36581 60 2S -0.27598 -0.63224 -0.32927 0.40612 -0.19012 61 10 H 1S 0.21560 0.37189 0.37870 -0.26737 0.31714 62 2S -0.16948 -0.56950 -0.44840 0.32490 0.10117 63 11 H 1S 0.20680 -0.34984 0.38497 0.26541 0.36558 64 2S -0.27559 0.63244 -0.33150 -0.40648 0.19084 65 12 H 1S 0.21623 -0.36975 0.37945 0.26729 -0.31741 66 2S -0.17023 0.56633 -0.45037 -0.32489 -0.10146 67 13 H 1S 0.08370 -0.24460 -0.43511 -0.50208 -0.38943 68 2S -0.11516 0.58552 0.48879 0.54812 -0.43741 69 14 H 1S 0.07227 0.01057 -0.47108 -0.45146 0.35938 70 2S -0.27354 -0.02284 0.54529 1.10552 -0.20596 71 15 H 1S 0.07255 -0.01196 -0.47150 0.45104 -0.35847 72 2S -0.27359 0.02402 0.54619 -1.10463 0.20595 73 16 H 1S 0.08403 0.24297 -0.43596 0.50168 0.38915 74 2S -0.11562 -0.58332 0.49114 -0.54812 0.43715 66 67 68 69 70 V V V V V Eigenvalues -- 1.57626 1.64079 1.66744 1.80012 1.91758 1 1 C 1S 0.01251 -0.00999 0.01860 -0.00053 -0.01175 2 2S -0.19419 -0.02683 -0.58851 0.07852 0.36226 3 2PX -0.07085 0.04562 -0.09095 0.16554 -0.05079 4 2PY -0.00421 0.23584 0.15788 0.22265 0.01557 5 2PZ -0.04839 -0.00203 0.01953 0.13028 -0.03154 6 3S 0.01721 1.73830 0.78415 -0.46012 -1.19371 7 3PX 0.38465 -0.76496 -0.01462 -0.16495 0.53307 8 3PY 0.76365 0.03466 -0.74214 -1.27255 -0.31016 9 3PZ 0.73968 -0.52370 -0.28421 -0.64680 0.23615 10 2 C 1S 0.00510 -0.00903 0.01543 -0.00930 0.00112 11 2S -0.37526 0.18304 -0.59628 0.67334 -1.03401 12 2PX 0.14959 0.14068 -0.02244 -0.09489 -0.15563 13 2PY 0.41993 -0.09449 -0.12699 0.02706 -0.04313 14 2PZ 0.25171 0.33458 -0.01715 -0.18954 -0.04301 15 3S 1.34864 -0.46906 0.30842 -0.64301 1.79572 16 3PX -0.37669 -1.39374 0.12876 0.96306 0.46260 17 3PY -1.26016 0.86637 0.46993 0.67919 -0.25773 18 3PZ -0.66403 -1.95120 0.19134 1.46752 0.31688 19 3 C 1S 0.00513 0.00903 0.01543 0.00931 0.00111 20 2S -0.37543 -0.18182 -0.59607 -0.67493 -1.03254 21 2PX 0.14867 -0.14113 -0.02250 0.09485 -0.15579 22 2PY -0.42052 -0.09336 0.12669 0.02697 0.04353 23 2PZ 0.25042 -0.33542 -0.01751 0.18931 -0.04332 24 3S 1.34777 0.46638 0.30881 0.64563 1.79296 25 3PX -0.37158 1.39599 0.13057 -0.96215 0.46417 26 3PY 1.26431 0.86162 -0.46842 0.68088 0.25446 27 3PZ -0.65768 1.95352 0.19388 -1.46609 0.31894 28 4 C 1S 0.01255 0.00989 0.01859 0.00052 -0.01173 29 2S -0.19409 0.02885 -0.58780 -0.07803 0.36070 30 2PX -0.07089 -0.04515 -0.09112 -0.16548 -0.05067 31 2PY 0.00549 0.23563 -0.15785 0.22277 -0.01560 32 2PZ -0.04834 0.00229 0.01952 -0.13026 -0.03120 33 3S 0.01166 -1.74044 0.78092 0.45838 -1.19097 34 3PX 0.38561 0.76505 -0.01264 0.16459 0.53247 35 3PY -0.76578 0.03620 0.74324 -1.27201 0.31107 36 3PZ 0.74078 0.52187 -0.28311 0.64667 0.23425 37 5 C 1S 0.01516 0.00780 0.02413 0.01762 -0.00496 38 2S -0.20047 -0.05626 -0.65266 -0.36805 0.74283 39 2PX -0.00347 0.09564 -0.07755 0.07216 -0.20502 40 2PY -0.15247 0.05201 -0.06016 -0.05914 0.01871 41 2PZ 0.07767 0.18858 -0.09778 0.06245 -0.03597 42 3S 0.36011 0.10331 0.83448 0.48179 -0.91581 43 3PX 0.05365 -0.46451 0.17324 -0.12873 0.26672 44 3PY 0.27590 -0.13952 0.08284 0.21771 -0.13546 45 3PZ -0.21020 -1.31531 0.19131 -0.62769 0.13726 46 6 C 1S 0.01515 -0.00787 0.02413 -0.01763 -0.00497 47 2S -0.20080 0.05719 -0.65262 0.36819 0.74558 48 2PX -0.00392 -0.09557 -0.07732 -0.07229 -0.20473 49 2PY 0.15222 0.05128 0.06009 -0.05908 -0.01861 50 2PZ 0.07738 -0.18877 -0.09819 -0.06209 -0.03566 51 3S 0.36239 -0.10483 0.83397 -0.48143 -0.92297 52 3PX 0.05514 0.46381 0.17302 0.12867 0.26476 53 3PY -0.27385 -0.13733 -0.08303 0.21785 0.13349 54 3PZ -0.20762 1.31616 0.19339 0.62686 0.13466 55 7 H 1S -0.28765 -0.51235 0.27899 0.54112 0.00897 56 2S -0.72167 -0.38800 -0.13117 0.71629 -0.20077 57 8 H 1S -0.28606 0.51287 0.27965 -0.54097 0.00997 58 2S -0.72047 0.39009 -0.13056 -0.71642 -0.19901 59 9 H 1S 0.04560 0.47286 0.11716 0.19145 0.01533 60 2S -0.12148 0.18293 -0.47018 -0.11670 0.07793 61 10 H 1S 0.04023 -0.46646 0.17679 -0.11846 0.06910 62 2S -0.26365 -0.18463 -0.29410 -0.37907 0.29551 63 11 H 1S 0.04471 -0.47309 0.11642 -0.19161 0.01630 64 2S -0.12156 -0.18264 -0.47002 0.11689 0.07952 65 12 H 1S 0.04109 0.46597 0.17731 0.11858 0.06832 66 2S -0.26292 0.18595 -0.29374 0.37824 0.29597 67 13 H 1S 0.54552 -0.09958 -0.14051 -0.30117 -0.01153 68 2S -0.08506 -0.16115 -0.48872 -0.41642 0.04125 69 14 H 1S -0.36965 0.02330 0.28669 0.39734 0.03618 70 2S -0.23308 0.00522 -0.11620 0.17595 0.06882 71 15 H 1S -0.37020 -0.02271 0.28686 -0.39707 0.03688 72 2S -0.23239 -0.00417 -0.11634 -0.17595 0.06861 73 16 H 1S 0.54641 0.09804 -0.14069 0.30106 -0.01227 74 2S -0.08427 0.16172 -0.48855 0.41628 0.04058 71 72 73 74 V V V V Eigenvalues -- 1.95073 2.21977 2.38133 2.80714 1 1 C 1S -0.00820 -0.03998 -0.00820 -0.07712 2 2S 0.90121 -1.20303 -0.06411 -1.22598 3 2PX 0.05917 -0.09270 -0.13114 -0.15229 4 2PY 0.05768 -0.02185 0.02170 -0.15693 5 2PZ -0.09609 0.07149 -0.14133 -0.01006 6 3S -1.49790 2.75056 1.72077 3.42480 7 3PX 0.19016 0.12521 -0.36684 0.23320 8 3PY 0.27071 0.33142 1.18080 1.27851 9 3PZ 0.42455 -0.40334 0.11626 -0.33783 10 2 C 1S 0.00188 0.01143 0.05777 0.02636 11 2S 0.03041 0.26865 1.33695 0.19953 12 2PX 0.05503 -0.02593 0.17926 -0.04575 13 2PY 0.12056 0.04311 0.01972 -0.01974 14 2PZ 0.06516 0.05427 0.15158 0.01956 15 3S -0.15643 -1.14293 -4.84333 -2.08316 16 3PX -0.14139 -0.40924 -1.58913 -0.99763 17 3PY -1.13355 0.25052 -1.71385 -0.19764 18 3PZ -0.33095 -0.39080 -1.61295 -1.00005 19 3 C 1S -0.00187 0.01130 -0.05782 -0.02634 20 2S -0.02803 0.26453 -1.33845 -0.19861 21 2PX -0.05465 -0.02639 -0.17945 0.04600 22 2PY 0.12050 -0.04303 0.02021 -0.02009 23 2PZ -0.06492 0.05370 -0.15159 -0.01943 24 3S 0.15174 -1.12867 4.84747 2.08228 25 3PX 0.13917 -0.40537 1.58956 0.99672 26 3PY -1.13452 -0.25488 -1.71542 -0.19816 27 3PZ 0.32932 -0.38583 1.61296 0.99906 28 4 C 1S 0.00825 -0.03997 0.00835 0.07716 29 2S -0.90241 -1.20291 0.06764 1.22619 30 2PX -0.05902 -0.09232 0.13153 0.15190 31 2PY 0.05789 0.02207 0.02151 -0.15684 32 2PZ 0.09633 0.07190 0.14113 0.00999 33 3S 1.50114 2.74557 -1.72925 -3.42518 34 3PX -0.19185 0.12604 0.36759 -0.23187 35 3PY 0.26988 -0.32821 1.18143 1.27727 36 3PZ -0.42530 -0.40392 -0.11477 0.33866 37 5 C 1S 0.00663 0.03078 0.00832 -0.08017 38 2S -0.87909 0.88553 0.40010 -1.15466 39 2PX 0.00904 -0.07285 -0.18967 0.09031 40 2PY 0.05445 0.03461 0.02004 -0.09120 41 2PZ -0.11259 0.06785 -0.14374 -0.08435 42 3S 2.25176 -1.57799 -0.88806 3.44070 43 3PX 0.38013 0.28109 0.66810 -0.65270 44 3PY -0.86635 -0.44556 0.25579 -0.54161 45 3PZ 0.55779 -0.20204 1.11434 0.59169 46 6 C 1S -0.00660 0.03075 -0.00841 0.08014 47 2S 0.87672 0.88484 -0.40226 1.15412 48 2PX -0.00843 -0.07270 0.18975 -0.09033 49 2PY 0.05468 -0.03443 0.02010 -0.09117 50 2PZ 0.11248 0.06800 0.14359 0.08430 51 3S -2.24894 -1.57671 0.89197 -3.43967 52 3PX -0.38076 0.28059 -0.66825 0.65252 53 3PY -0.86726 0.44492 0.25394 -0.54248 54 3PZ -0.55730 -0.20319 -1.11408 -0.59074 55 7 H 1S -0.20449 0.06276 -0.18600 -0.08091 56 2S -0.29967 -0.10494 -0.41697 -0.25928 57 8 H 1S 0.20447 0.06337 0.18589 0.08075 58 2S 0.30002 -0.10385 0.41716 0.25890 59 9 H 1S -0.21763 0.14482 -0.18975 -0.33352 60 2S -0.31747 0.38327 -0.33958 -0.29954 61 10 H 1S 0.12668 0.14485 0.35658 -0.23141 62 2S -0.07611 0.26220 0.31126 -0.10283 63 11 H 1S 0.21759 0.14471 0.18934 0.33357 64 2S 0.31702 0.38382 0.33861 0.29956 65 12 H 1S -0.12687 0.14445 -0.35680 0.23121 66 2S 0.07533 0.26171 -0.31192 0.10270 67 13 H 1S 0.19614 -0.16787 0.12013 -0.10313 68 2S 0.26840 -0.32418 0.22753 0.01616 69 14 H 1S -0.15904 -0.21940 -0.30217 -0.41959 70 2S 0.32019 -0.25201 -0.11254 -0.31057 71 15 H 1S 0.15902 -0.21869 0.30296 0.41934 72 2S -0.32031 -0.25130 0.11320 0.31056 73 16 H 1S -0.19604 -0.16828 -0.11960 0.10341 74 2S -0.26840 -0.32459 -0.22647 -0.01555 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04074 2 2S 0.11261 0.10986 3 2PX 0.01172 -0.02029 0.23042 4 2PY 0.00074 0.00411 -0.03166 0.28718 5 2PZ -0.00130 -0.00437 0.04762 0.00164 0.27734 6 3S -0.42653 0.23275 0.04025 -0.02629 0.03802 7 3PX -0.00998 -0.00005 0.21099 0.01576 -0.01103 8 3PY -0.02057 -0.00050 0.01359 0.23211 0.03429 9 3PZ 0.01603 -0.00131 -0.01332 0.01780 0.23064 10 2 C 1S 0.01981 -0.02856 0.04934 -0.03921 0.04169 11 2S -0.02907 0.02609 -0.05170 0.04008 -0.04226 12 2PX -0.05291 0.05451 -0.01099 0.10164 -0.13407 13 2PY 0.03873 -0.03980 0.10260 -0.04976 0.07166 14 2PZ -0.04098 0.04557 -0.16035 0.05992 -0.02901 15 3S 0.03577 0.03224 -0.12273 0.11168 -0.12715 16 3PX -0.00124 0.03032 0.01539 0.08078 -0.12428 17 3PY -0.01572 -0.00355 0.05915 -0.03785 -0.00377 18 3PZ 0.01236 0.01927 -0.15994 0.01801 -0.03081 19 3 C 1S -0.00449 0.00171 -0.00614 0.00920 -0.00313 20 2S 0.00190 -0.00232 0.00841 -0.00880 0.00222 21 2PX -0.00045 0.00282 -0.00221 -0.00066 0.00745 22 2PY -0.01032 0.01132 -0.02347 0.02637 -0.01681 23 2PZ 0.00499 -0.00633 0.01351 -0.00549 -0.00399 24 3S 0.01382 -0.02122 0.02970 -0.05970 0.04812 25 3PX -0.00318 -0.00184 0.00508 -0.01497 0.03200 26 3PY -0.02248 0.01872 -0.02217 0.04394 -0.04718 27 3PZ 0.00418 -0.01448 0.04542 -0.01415 0.00787 28 4 C 1S -0.00525 -0.00291 0.00362 0.00637 -0.00299 29 2S -0.00291 -0.00124 -0.00193 -0.00612 0.00201 30 2PX 0.00361 -0.00191 -0.05670 -0.01560 0.02327 31 2PY -0.00637 0.00612 0.01568 0.01757 -0.00801 32 2PZ -0.00298 0.00200 0.02330 0.00800 -0.03133 33 3S 0.03469 -0.00734 -0.03972 -0.03262 0.00523 34 3PX 0.01028 -0.00457 -0.07926 -0.02867 0.03557 35 3PY -0.01996 0.00463 0.02676 0.01614 -0.00024 36 3PZ -0.00549 0.00275 0.04089 0.00958 -0.04758 37 5 C 1S -0.00018 0.00252 0.00019 0.00375 0.00110 38 2S 0.00348 -0.00027 0.00087 -0.00310 -0.00113 39 2PX -0.00855 0.00864 0.00513 0.00702 0.00137 40 2PY -0.00128 -0.00207 0.01367 0.01244 -0.00723 41 2PZ 0.00300 -0.00344 -0.00279 -0.00284 -0.00141 42 3S -0.01085 -0.00587 -0.00914 -0.01871 -0.00270 43 3PX -0.00001 0.00935 0.02502 0.01408 -0.00166 44 3PY 0.00345 -0.00211 0.01980 0.01416 -0.00974 45 3PZ 0.00235 -0.00595 -0.00870 -0.00660 0.00734 46 6 C 1S -0.00696 -0.01086 -0.00906 -0.00563 0.00622 47 2S -0.01226 0.00324 0.00291 0.00266 -0.00372 48 2PX 0.01323 -0.00471 -0.09247 -0.02869 0.04362 49 2PY 0.00082 0.00078 -0.01528 -0.01256 0.00941 50 2PZ -0.00415 0.00250 0.03593 0.01128 -0.03348 51 3S 0.06673 -0.01332 0.03394 0.01876 -0.02926 52 3PX -0.02211 0.01135 -0.12040 -0.02931 0.05486 53 3PY -0.01366 0.00775 -0.00343 -0.00806 0.01016 54 3PZ 0.00778 -0.00119 0.04458 0.01424 -0.04724 55 7 H 1S 0.01039 -0.01327 0.02092 -0.00767 0.02148 56 2S 0.02039 -0.01769 0.03637 -0.00846 0.03047 57 8 H 1S -0.00784 0.00734 -0.01855 0.01140 -0.00930 58 2S -0.00556 0.00639 -0.02277 0.01688 -0.00552 59 9 H 1S -0.00145 0.00039 0.01100 0.00482 -0.00525 60 2S -0.00477 0.00206 0.01582 0.01034 -0.00722 61 10 H 1S -0.00062 0.00025 0.01115 0.00489 -0.00659 62 2S -0.00284 0.00121 0.01459 0.01012 -0.00915 63 11 H 1S 0.00197 -0.00082 -0.01094 0.00016 -0.00647 64 2S 0.00052 -0.00241 -0.02157 -0.00412 -0.00018 65 12 H 1S -0.00050 -0.00131 -0.00940 0.00077 0.01239 66 2S 0.00167 -0.00261 -0.01358 -0.00150 0.02517 67 13 H 1S -0.05672 0.05433 0.01852 -0.20032 -0.02532 68 2S 0.00823 0.01643 0.01384 -0.17787 -0.00988 69 14 H 1S -0.05598 0.05319 0.05617 0.06955 0.17862 70 2S 0.01013 0.01602 0.05284 0.05809 0.15482 71 15 H 1S -0.00034 0.00041 -0.00362 -0.00247 -0.00748 72 2S -0.00820 0.00435 -0.00368 0.00496 -0.00083 73 16 H 1S -0.00363 0.00308 0.00627 0.00619 0.00170 74 2S -0.00002 0.00294 0.01510 0.00941 -0.00316 6 7 8 9 10 6 3S 0.80028 7 3PX 0.08372 0.22284 8 3PY 0.00751 0.04536 0.20669 9 3PZ 0.00109 -0.05920 0.03253 0.21041 10 2 C 1S 0.03559 -0.00128 0.00978 0.00072 2.03737 11 2S 0.02482 -0.02091 0.01351 -0.01309 0.10366 12 2PX 0.13802 0.03701 0.06085 -0.11549 -0.00037 13 2PY -0.09709 0.07277 -0.06257 0.03691 -0.00144 14 2PZ 0.07647 -0.14239 0.01291 -0.00707 -0.00093 15 3S -0.08024 -0.03781 0.03923 -0.04520 -0.39681 16 3PX 0.06427 0.05545 0.04440 -0.10986 -0.02493 17 3PY 0.00702 0.05411 -0.05060 -0.02365 -0.01821 18 3PZ -0.01233 -0.15571 -0.02476 -0.00780 -0.01777 19 3 C 1S 0.01242 -0.00642 0.01388 -0.00433 0.01809 20 2S -0.01925 0.00890 -0.01933 0.00111 -0.03052 21 2PX -0.00918 -0.00923 -0.00442 0.02468 0.00202 22 2PY 0.06935 -0.02214 0.05842 -0.01833 0.07472 23 2PZ -0.01249 0.02310 -0.00318 -0.01492 -0.00285 24 3S -0.05672 0.00826 -0.06523 0.03253 0.04051 25 3PX -0.01485 -0.00847 -0.01487 0.04695 0.00937 26 3PY 0.06738 -0.00403 0.05413 -0.04270 -0.00792 27 3PZ -0.01605 0.05323 -0.00273 -0.01137 0.00402 28 4 C 1S 0.03469 0.01033 0.01997 -0.00549 -0.00448 29 2S -0.00735 -0.00459 -0.00463 0.00275 0.00172 30 2PX -0.03961 -0.07927 -0.02667 0.04083 -0.00615 31 2PY 0.03263 0.02878 0.01615 -0.00960 -0.00920 32 2PZ 0.00518 0.03559 0.00022 -0.04756 -0.00313 33 3S -0.07140 -0.05983 -0.03324 0.01752 0.01239 34 3PX -0.05966 -0.10975 -0.04078 0.05953 -0.00644 35 3PY 0.03324 0.04090 0.01256 -0.00420 -0.01386 36 3PZ 0.01747 0.05959 0.00418 -0.06577 -0.00433 37 5 C 1S -0.00648 0.00157 -0.00061 0.00291 -0.00109 38 2S -0.00319 -0.00057 -0.00366 -0.00190 0.00149 39 2PX 0.03393 0.02164 0.00399 -0.00234 -0.00523 40 2PY 0.01629 0.02629 0.02204 -0.01318 -0.00023 41 2PZ -0.00910 -0.01074 0.00071 0.00066 0.00127 42 3S 0.01194 -0.00609 -0.00843 -0.00849 -0.00347 43 3PX 0.03677 0.04462 0.01040 -0.00858 -0.00085 44 3PY 0.00346 0.02543 0.01890 -0.01503 0.00245 45 3PZ -0.01299 -0.02116 -0.00064 0.00936 0.00828 46 6 C 1S 0.06041 0.01623 0.01649 -0.00468 -0.00208 47 2S -0.00847 -0.00837 -0.00433 0.00121 -0.00295 48 2PX -0.06302 -0.10415 -0.04562 0.06527 -0.00300 49 2PY 0.01037 -0.01327 -0.01383 0.00830 -0.00047 50 2PZ 0.00786 0.04971 0.00747 -0.03858 -0.00010 51 3S -0.13740 -0.00793 -0.00626 -0.01559 0.01219 52 3PX -0.01845 -0.12935 -0.05027 0.08273 -0.02453 53 3PY 0.03459 0.00058 -0.00757 0.00728 0.00496 54 3PZ -0.00582 0.06024 0.00994 -0.05281 -0.01305 55 7 H 1S -0.04584 0.02672 0.01516 0.03337 -0.06047 56 2S -0.04094 0.03301 0.01809 0.03032 -0.00475 57 8 H 1S 0.02516 -0.01908 0.01213 -0.01003 0.01065 58 2S 0.02294 -0.02416 0.01898 -0.00523 0.02377 59 9 H 1S 0.01646 0.01713 0.01023 -0.00971 -0.00113 60 2S 0.02271 0.02407 0.01551 -0.01195 -0.00216 61 10 H 1S 0.00853 0.01978 0.00647 -0.01134 0.00121 62 2S 0.01095 0.02502 0.01051 -0.01391 0.00058 63 11 H 1S -0.04206 -0.01854 -0.01337 0.00372 -0.00186 64 2S -0.03337 -0.02520 -0.01340 0.00895 0.00652 65 12 H 1S -0.02040 -0.02744 -0.00008 0.01818 -0.00100 66 2S -0.01225 -0.02751 0.00177 0.02819 0.00169 67 13 H 1S 0.18038 0.00271 -0.16621 -0.03628 0.01017 68 2S 0.05708 -0.01078 -0.14919 -0.01867 0.02143 69 14 H 1S 0.19263 0.04245 0.08623 0.14323 0.00694 70 2S 0.07056 0.03401 0.07382 0.12612 0.01602 71 15 H 1S -0.01404 -0.00631 -0.00784 -0.01250 0.00501 72 2S 0.00496 -0.00408 0.00104 -0.00524 0.00339 73 16 H 1S 0.00995 0.01099 0.00328 0.00361 -0.00906 74 2S 0.01474 0.02245 0.00637 -0.00479 -0.00815 11 12 13 14 15 11 2S 0.11758 12 2PX 0.00741 0.25329 13 2PY 0.00545 -0.00767 0.31358 14 2PZ 0.00641 0.03667 -0.00889 0.26680 15 3S 0.22209 -0.01444 -0.01661 -0.02475 0.65673 16 3PX 0.00154 0.23777 0.02572 -0.01664 -0.00049 17 3PY 0.00142 0.03996 0.18771 0.02112 -0.00718 18 3PZ 0.00018 -0.01130 0.01596 0.25400 -0.01786 19 3 C 1S -0.03052 0.00195 -0.07472 -0.00288 0.04050 20 2S 0.02474 0.00084 0.07684 0.00236 0.03038 21 2PX 0.00076 0.09027 -0.00577 -0.06416 -0.03050 22 2PY -0.07684 0.00549 -0.23765 -0.00221 -0.19768 23 2PZ 0.00233 -0.06420 0.00215 0.06639 0.00299 24 3S 0.03038 -0.03029 0.19771 0.00303 -0.05467 25 3PX 0.00619 0.08287 0.02065 -0.09402 -0.01575 26 3PY -0.03050 0.02500 -0.16256 0.00510 -0.06240 27 3PZ 0.00769 -0.09887 0.02485 0.04418 0.02328 28 4 C 1S 0.00191 -0.00043 0.01032 0.00499 0.01382 29 2S -0.00232 0.00280 -0.01132 -0.00632 -0.02123 30 2PX 0.00841 -0.00219 0.02349 0.01353 0.02974 31 2PY 0.00880 0.00069 0.02634 0.00549 0.05967 32 2PZ 0.00223 0.00747 0.01681 -0.00398 0.04814 33 3S -0.01925 -0.00929 -0.06933 -0.01248 -0.05674 34 3PX 0.00892 -0.00919 0.02221 0.02309 0.00830 35 3PY 0.01932 0.00448 0.05838 0.00319 0.06522 36 3PZ 0.00112 0.02470 0.01834 -0.01489 0.03255 37 5 C 1S 0.00088 0.00912 0.00162 -0.00512 0.00838 38 2S -0.00112 -0.00609 -0.00076 0.00284 -0.00407 39 2PX 0.00519 0.06136 0.00974 -0.04142 0.02343 40 2PY -0.00035 -0.00338 -0.00257 0.00573 0.00111 41 2PZ -0.00090 -0.01952 -0.00309 0.01299 -0.01546 42 3S -0.00126 -0.05233 -0.00766 0.03596 -0.00642 43 3PX 0.00476 0.08795 0.01942 -0.06833 0.01896 44 3PY -0.00134 -0.01417 0.00109 0.01328 -0.00137 45 3PZ -0.00108 -0.03580 -0.00067 0.02403 -0.02386 46 6 C 1S -0.00051 0.00700 0.00076 -0.00460 -0.00648 47 2S 0.00043 -0.00553 -0.00226 0.00672 0.00163 48 2PX 0.00691 0.01635 -0.00185 0.00381 0.02669 49 2PY 0.00099 0.00691 0.00207 -0.00768 -0.00181 50 2PZ -0.00021 0.00146 -0.00388 -0.00128 0.01808 51 3S -0.00882 -0.05092 0.00528 0.02267 -0.00188 52 3PX 0.01610 0.04095 -0.00683 0.00913 0.04149 53 3PY 0.00026 0.02375 0.00239 -0.01774 -0.00611 54 3PZ -0.00008 -0.00551 -0.00296 0.00028 0.02738 55 7 H 1S 0.05564 -0.10437 -0.09497 -0.13907 0.17908 56 2S 0.01926 -0.08502 -0.08174 -0.11650 0.07720 57 8 H 1S -0.01178 0.00998 -0.03033 0.00713 -0.04835 58 2S -0.01760 0.00895 -0.04939 0.01073 -0.05080 59 9 H 1S 0.00035 0.00595 0.00180 -0.00493 -0.00318 60 2S -0.00008 0.01647 -0.00053 -0.01225 -0.00155 61 10 H 1S -0.00101 -0.00103 -0.00151 0.00092 0.00638 62 2S -0.00029 0.00951 -0.00135 -0.00651 0.01063 63 11 H 1S 0.00211 -0.00502 -0.00440 0.01030 0.02129 64 2S 0.00134 0.00023 -0.00702 0.00880 0.01359 65 12 H 1S -0.00116 -0.01595 -0.00081 0.01082 -0.01275 66 2S -0.00174 -0.01427 0.00000 0.00367 -0.01541 67 13 H 1S -0.01016 -0.01735 0.02546 -0.01098 -0.06110 68 2S -0.01714 -0.04229 0.04392 -0.01641 -0.06179 69 14 H 1S -0.00965 -0.01893 0.01062 -0.02318 -0.05584 70 2S -0.01662 -0.02946 0.01266 -0.05169 -0.05200 71 15 H 1S -0.00422 0.01416 -0.01114 -0.01527 -0.00187 72 2S -0.00342 0.02135 -0.01407 -0.02093 0.00343 73 16 H 1S 0.00854 0.00261 0.02431 0.00186 0.03464 74 2S 0.00815 0.00374 0.03483 0.00510 0.03850 16 17 18 19 20 16 3PX 0.24634 17 3PY 0.05547 0.13905 18 3PZ -0.05127 0.03099 0.26748 19 3 C 1S 0.00937 0.00791 0.00403 2.03737 20 2S 0.00622 0.03049 0.00771 0.10367 0.11758 21 2PX 0.08280 -0.02518 -0.09886 -0.00037 0.00740 22 2PY -0.02083 -0.16250 -0.02486 0.00144 -0.00546 23 2PZ -0.09409 -0.00509 0.04419 -0.00093 0.00640 24 3S -0.01566 0.06240 0.02325 -0.39681 0.22209 25 3PX 0.08985 -0.00968 -0.12173 -0.02492 0.00154 26 3PY 0.00957 -0.09834 -0.00887 0.01824 -0.00142 27 3PZ -0.12177 0.00893 0.03191 -0.01776 0.00018 28 4 C 1S -0.00317 0.02248 0.00417 0.01981 -0.02906 29 2S -0.00187 -0.01871 -0.01448 -0.02855 0.02608 30 2PX 0.00511 0.02221 0.04543 0.04938 -0.05175 31 2PY 0.01501 0.04388 0.01412 0.03914 -0.04001 32 2PZ 0.03207 0.04714 0.00790 0.04169 -0.04227 33 3S -0.01497 -0.06736 -0.01601 0.03556 0.02482 34 3PX -0.00843 0.00409 0.05319 -0.00130 -0.02092 35 3PY 0.01493 0.05409 0.00271 -0.00977 -0.01349 36 3PZ 0.04700 0.04266 -0.01132 0.00073 -0.01310 37 5 C 1S 0.01499 0.00176 -0.00534 -0.00208 -0.00051 38 2S -0.00746 -0.00070 0.00394 -0.00296 0.00043 39 2PX 0.08610 0.01799 -0.06859 -0.00300 0.00691 40 2PY -0.00847 -0.00371 0.00499 0.00048 -0.00100 41 2PZ -0.03237 -0.00800 0.01757 -0.00010 -0.00021 42 3S -0.06746 -0.00439 0.04627 0.01225 -0.00884 43 3PX 0.11933 0.02352 -0.10413 -0.02459 0.01611 44 3PY -0.02165 -0.00064 0.01634 -0.00498 -0.00026 45 3PZ -0.05378 -0.00982 0.03189 -0.01303 -0.00008 46 6 C 1S 0.00696 0.00013 -0.01450 -0.00108 0.00089 47 2S -0.00896 -0.00068 0.00973 0.00150 -0.00112 48 2PX 0.04210 -0.00974 0.00131 -0.00524 0.00520 49 2PY 0.01216 0.00472 -0.01196 0.00024 0.00035 50 2PZ 0.00331 0.00133 0.00669 0.00126 -0.00090 51 3S -0.05765 -0.00158 0.04967 -0.00351 -0.00125 52 3PX 0.06548 -0.01019 -0.00125 -0.00083 0.00476 53 3PY 0.03077 0.00629 -0.02705 -0.00247 0.00135 54 3PZ -0.00464 0.00399 0.01201 0.00829 -0.00108 55 7 H 1S -0.08737 -0.08930 -0.13066 0.01065 -0.01178 56 2S -0.07144 -0.07590 -0.11085 0.02377 -0.01760 57 8 H 1S 0.01816 -0.02405 0.02464 -0.06047 0.05564 58 2S 0.01295 -0.02989 0.02356 -0.00475 0.01926 59 9 H 1S 0.00412 0.00239 -0.01248 -0.00186 0.00211 60 2S 0.01656 0.00276 -0.02296 0.00653 0.00134 61 10 H 1S 0.00142 0.00172 0.00190 -0.00101 -0.00116 62 2S 0.01516 0.00363 -0.00752 0.00172 -0.00175 63 11 H 1S 0.00128 -0.00606 0.02006 -0.00113 0.00035 64 2S 0.00724 -0.00863 0.01564 -0.00218 -0.00007 65 12 H 1S -0.02437 -0.00451 0.01210 0.00122 -0.00101 66 2S -0.01934 -0.00670 0.00264 0.00058 -0.00029 67 13 H 1S -0.01946 0.04122 -0.00054 -0.00906 0.00854 68 2S -0.03509 0.03890 0.00491 -0.00815 0.00815 69 14 H 1S -0.02727 -0.01171 -0.05582 0.00501 -0.00422 70 2S -0.02285 -0.01754 -0.07110 0.00339 -0.00343 71 15 H 1S 0.02695 0.00130 -0.01046 0.00694 -0.00965 72 2S 0.03636 0.00206 -0.01780 0.01603 -0.01662 73 16 H 1S 0.00874 0.02414 0.00327 0.01017 -0.01016 74 2S 0.01122 0.03664 0.00813 0.02143 -0.01714 21 22 23 24 25 21 2PX 0.25330 22 2PY 0.00770 0.31355 23 2PZ 0.03668 0.00888 0.26680 24 3S -0.01442 0.01664 -0.02474 0.65675 25 3PX 0.23769 -0.02578 -0.01669 -0.00044 0.24622 26 3PY -0.04001 0.18779 -0.02111 0.00719 -0.05556 27 3PZ -0.01131 -0.01596 0.25404 -0.01786 -0.05133 28 4 C 1S -0.05295 -0.03866 -0.04096 0.03578 -0.00122 29 2S 0.05455 0.03972 0.04555 0.03222 0.03032 30 2PX -0.01128 -0.10258 -0.16047 -0.12288 0.01517 31 2PY -0.10162 -0.04951 -0.05974 -0.11153 -0.08079 32 2PZ -0.13414 -0.07152 -0.02900 -0.12716 -0.12426 33 3S 0.13814 0.09691 0.07643 -0.08024 0.06426 34 3PX 0.03679 -0.07281 -0.14249 -0.03787 0.05527 35 3PY -0.06089 -0.06242 -0.01279 -0.03920 -0.04444 36 3PZ -0.11554 -0.03681 -0.00703 -0.04523 -0.10984 37 5 C 1S 0.00700 -0.00077 -0.00461 -0.00647 0.00698 38 2S -0.00553 0.00226 0.00672 0.00163 -0.00896 39 2PX 0.01633 0.00185 0.00383 0.02676 0.04212 40 2PY -0.00691 0.00207 0.00768 0.00180 -0.01218 41 2PZ 0.00146 0.00388 -0.00130 0.01805 0.00328 42 3S -0.05098 -0.00522 0.02272 -0.00195 -0.05773 43 3PX 0.04094 0.00678 0.00914 0.04162 0.06549 44 3PY -0.02378 0.00239 0.01776 0.00612 -0.03082 45 3PZ -0.00551 0.00296 0.00025 0.02735 -0.00467 46 6 C 1S 0.00911 -0.00163 -0.00512 0.00834 0.01495 47 2S -0.00608 0.00077 0.00284 -0.00407 -0.00744 48 2PX 0.06139 -0.00978 -0.04149 0.02349 0.08615 49 2PY 0.00333 -0.00256 -0.00570 -0.00112 0.00840 50 2PZ -0.01950 0.00310 0.01300 -0.01545 -0.03235 51 3S -0.05227 0.00767 0.03596 -0.00638 -0.06736 52 3PX 0.08800 -0.01947 -0.06844 0.01899 0.11942 53 3PY 0.01409 0.00109 -0.01323 0.00137 0.02155 54 3PZ -0.03577 0.00068 0.02405 -0.02388 -0.05375 55 7 H 1S 0.01001 0.03031 0.00714 -0.04835 0.01817 56 2S 0.00897 0.04938 0.01077 -0.05079 0.01293 57 8 H 1S -0.10433 0.09513 -0.13899 0.17908 -0.08733 58 2S -0.08496 0.08187 -0.11645 0.07720 -0.07137 59 9 H 1S -0.00504 0.00441 0.01033 0.02129 0.00125 60 2S 0.00019 0.00703 0.00885 0.01357 0.00719 61 10 H 1S -0.01594 0.00081 0.01081 -0.01275 -0.02435 62 2S -0.01424 0.00000 0.00363 -0.01543 -0.01928 63 11 H 1S 0.00594 -0.00180 -0.00492 -0.00318 0.00411 64 2S 0.01646 0.00051 -0.01225 -0.00154 0.01655 65 12 H 1S -0.00102 0.00152 0.00091 0.00638 0.00143 66 2S 0.00949 0.00134 -0.00650 0.01061 0.01512 67 13 H 1S 0.00258 -0.02431 0.00185 0.03463 0.00871 68 2S 0.00369 -0.03483 0.00510 0.03849 0.01117 69 14 H 1S 0.01416 0.01114 -0.01527 -0.00186 0.02693 70 2S 0.02134 0.01406 -0.02093 0.00344 0.03633 71 15 H 1S -0.01894 -0.01059 -0.02318 -0.05584 -0.02726 72 2S -0.02946 -0.01262 -0.05172 -0.05200 -0.02281 73 16 H 1S -0.01738 -0.02544 -0.01098 -0.06111 -0.01951 74 2S -0.04234 -0.04387 -0.01640 -0.06179 -0.03514 26 27 28 29 30 26 3PY 0.13918 27 3PZ -0.03097 0.26756 28 4 C 1S 0.01574 0.01238 2.04074 29 2S 0.00350 0.01926 0.11262 0.10984 30 2PX -0.05913 -0.16003 0.01172 -0.02030 0.23050 31 2PY -0.03771 -0.01785 -0.00075 -0.00408 0.03169 32 2PZ 0.00387 -0.03078 -0.00131 -0.00437 0.04763 33 3S -0.00714 -0.01240 -0.42659 0.23276 0.04030 34 3PX -0.05413 -0.15578 -0.00996 -0.00005 0.21096 35 3PY -0.05052 0.02489 0.02057 0.00050 -0.01357 36 3PZ 0.02372 -0.00772 0.01607 -0.00132 -0.01333 37 5 C 1S -0.00014 -0.01450 -0.00696 -0.01086 -0.00907 38 2S 0.00068 0.00974 -0.01226 0.00325 0.00292 39 2PX 0.00970 0.00134 0.01324 -0.00473 -0.09241 40 2PY 0.00473 0.01197 -0.00084 -0.00077 0.01535 41 2PZ -0.00134 0.00667 -0.00417 0.00252 0.03601 42 3S 0.00164 0.04973 0.06673 -0.01332 0.03397 43 3PX 0.01010 -0.00124 -0.02208 0.01133 -0.12031 44 3PY 0.00631 0.02709 0.01369 -0.00775 0.00352 45 3PZ -0.00398 0.01199 0.00780 -0.00119 0.04467 46 6 C 1S -0.00176 -0.00535 -0.00018 0.00252 0.00019 47 2S 0.00071 0.00394 0.00348 -0.00027 0.00087 48 2PX -0.01808 -0.06868 -0.00855 0.00864 0.00509 49 2PY -0.00370 -0.00495 0.00129 0.00206 -0.01368 50 2PZ 0.00802 0.01758 0.00300 -0.00345 -0.00279 51 3S 0.00442 0.04627 -0.01082 -0.00586 -0.00915 52 3PX -0.02362 -0.10430 -0.00003 0.00935 0.02501 53 3PY -0.00064 -0.01627 -0.00343 0.00209 -0.01981 54 3PZ 0.00985 0.03191 0.00234 -0.00594 -0.00870 55 7 H 1S 0.02403 0.02466 -0.00784 0.00734 -0.01858 56 2S 0.02987 0.02361 -0.00556 0.00639 -0.02280 57 8 H 1S 0.08944 -0.13061 0.01039 -0.01327 0.02093 58 2S 0.07601 -0.11083 0.02039 -0.01769 0.03639 59 9 H 1S 0.00607 0.02009 0.00197 -0.00082 -0.01093 60 2S 0.00864 0.01571 0.00053 -0.00242 -0.02159 61 10 H 1S 0.00451 0.01208 -0.00050 -0.00132 -0.00941 62 2S 0.00671 0.00258 0.00168 -0.00261 -0.01358 63 11 H 1S -0.00239 -0.01246 -0.00144 0.00039 0.01094 64 2S -0.00276 -0.02295 -0.00475 0.00206 0.01572 65 12 H 1S -0.00173 0.00187 -0.00064 0.00026 0.01119 66 2S -0.00365 -0.00753 -0.00285 0.00122 0.01464 67 13 H 1S -0.02415 0.00325 -0.00363 0.00308 0.00625 68 2S -0.03665 0.00813 -0.00001 0.00294 0.01506 69 14 H 1S -0.00132 -0.01047 -0.00034 0.00041 -0.00362 70 2S -0.00209 -0.01781 -0.00820 0.00435 -0.00366 71 15 H 1S 0.01173 -0.05581 -0.05597 0.05318 0.05609 72 2S 0.01756 -0.07113 0.01013 0.01602 0.05281 73 16 H 1S -0.04119 -0.00056 -0.05671 0.05432 0.01869 74 2S -0.03886 0.00492 0.00824 0.01643 0.01398 31 32 33 34 35 31 2PY 0.28710 32 2PZ -0.00169 0.27731 33 3S 0.02624 0.03802 0.80050 34 3PX -0.01574 -0.01105 0.08376 0.22272 35 3PY 0.23215 -0.03428 -0.00760 -0.04536 0.20679 36 3PZ -0.01778 0.23061 0.00100 -0.05922 -0.03246 37 5 C 1S 0.00564 0.00622 0.06042 0.01621 -0.01649 38 2S -0.00267 -0.00372 -0.00847 -0.00836 0.00434 39 2PX 0.02876 0.04362 -0.06310 -0.10404 0.04568 40 2PY -0.01261 -0.00945 -0.01032 0.01335 -0.01389 41 2PZ -0.01135 -0.03352 0.00799 0.04980 -0.00759 42 3S -0.01881 -0.02927 -0.13744 -0.00792 0.00623 43 3PX 0.02937 0.05484 -0.01854 -0.12918 0.05034 44 3PY -0.00811 -0.01021 -0.03461 -0.00048 -0.00762 45 3PZ -0.01435 -0.04728 -0.00575 0.06034 -0.01008 46 6 C 1S -0.00375 0.00111 -0.00646 0.00158 0.00057 47 2S 0.00310 -0.00114 -0.00319 -0.00057 0.00367 48 2PX -0.00702 0.00138 0.03394 0.02162 -0.00397 49 2PY 0.01247 0.00723 -0.01634 -0.02630 0.02207 50 2PZ 0.00283 -0.00141 -0.00911 -0.01074 -0.00070 51 3S 0.01872 -0.00271 0.01191 -0.00611 0.00849 52 3PX -0.01410 -0.00167 0.03684 0.04464 -0.01042 53 3PY 0.01419 0.00975 -0.00352 -0.02545 0.01894 54 3PZ 0.00661 0.00735 -0.01299 -0.02117 0.00068 55 7 H 1S -0.01137 -0.00929 0.02515 -0.01911 -0.01211 56 2S -0.01684 -0.00551 0.02293 -0.02421 -0.01895 57 8 H 1S 0.00764 0.02148 -0.04584 0.02672 -0.01519 58 2S 0.00840 0.03046 -0.04093 0.03301 -0.01813 59 9 H 1S -0.00016 -0.00645 -0.04207 -0.01853 0.01336 60 2S 0.00414 -0.00016 -0.03341 -0.02522 0.01341 61 10 H 1S -0.00075 0.01241 -0.02042 -0.02745 0.00012 62 2S 0.00152 0.02522 -0.01226 -0.02752 -0.00174 63 11 H 1S -0.00481 -0.00523 0.01643 0.01704 -0.01019 64 2S -0.01033 -0.00717 0.02267 0.02394 -0.01548 65 12 H 1S -0.00493 -0.00661 0.00858 0.01983 -0.00652 66 2S -0.01016 -0.00917 0.01102 0.02509 -0.01058 67 13 H 1S -0.00619 0.00171 0.00996 0.01097 -0.00329 68 2S -0.00941 -0.00314 0.01474 0.02239 -0.00638 69 14 H 1S 0.00248 -0.00748 -0.01404 -0.00630 0.00785 70 2S -0.00496 -0.00084 0.00497 -0.00404 -0.00104 71 15 H 1S -0.06965 0.17860 0.19263 0.04236 -0.08630 72 2S -0.05819 0.15481 0.07058 0.03398 -0.07389 73 16 H 1S 0.20031 -0.02524 0.18039 0.00284 0.16622 74 2S 0.17788 -0.00981 0.05705 -0.01068 0.14922 36 37 38 39 40 36 3PZ 0.21038 37 5 C 1S -0.00470 2.03934 38 2S 0.00122 0.11127 0.10903 39 2PX 0.06525 -0.00895 0.01089 0.21694 40 2PY -0.00834 0.00606 -0.01811 0.01088 0.30857 41 2PZ -0.03862 0.00480 -0.00621 0.02770 -0.00613 42 3S -0.01554 -0.41532 0.23132 -0.00538 0.05863 43 3PX 0.08267 0.01654 0.00253 0.24293 -0.00469 44 3PY -0.00732 0.00281 0.00143 -0.00999 0.18939 45 3PZ -0.05285 -0.00827 -0.00115 0.00009 0.00045 46 6 C 1S 0.00290 0.01959 -0.03237 0.01121 0.07586 47 2S -0.00191 -0.03237 0.02762 -0.00660 -0.08107 48 2PX -0.00238 0.01121 -0.00659 0.12146 -0.01067 49 2PY 0.01317 -0.07587 0.08107 0.01053 -0.24092 50 2PZ 0.00067 -0.00410 0.00247 -0.03845 0.00396 51 3S -0.00848 0.03799 0.03006 -0.06621 -0.18150 52 3PX -0.00865 0.00901 -0.00868 0.13235 -0.01686 53 3PY 0.01503 0.00839 0.03005 0.02586 -0.15972 54 3PZ 0.00938 -0.00268 0.00354 -0.06552 0.00519 55 7 H 1S -0.01003 -0.00016 0.00026 -0.00086 0.00050 56 2S -0.00523 -0.00018 0.00071 -0.00197 0.00030 57 8 H 1S 0.03335 -0.00038 -0.00035 -0.00577 -0.00007 58 2S 0.03030 -0.00384 0.00001 -0.01095 0.00053 59 9 H 1S 0.00377 -0.05589 0.05231 0.10045 0.09812 60 2S 0.00899 0.01081 0.01463 0.09721 0.09327 61 10 H 1S 0.01820 -0.05698 0.05435 -0.02927 0.09866 62 2S 0.02824 0.00876 0.01672 -0.01759 0.09139 63 11 H 1S -0.00968 0.00952 -0.01170 0.00083 0.02912 64 2S -0.01189 0.02148 -0.01999 0.00377 0.05770 65 12 H 1S -0.01137 0.00884 -0.01138 0.00241 0.02872 66 2S -0.01395 0.02083 -0.01949 0.01265 0.05496 67 13 H 1S 0.00362 -0.00261 0.00217 0.00239 -0.00907 68 2S -0.00477 -0.00217 0.00235 -0.00626 -0.01137 69 14 H 1S -0.01251 0.00395 -0.00248 0.02031 -0.00032 70 2S -0.00526 0.00387 -0.00271 0.03003 -0.00080 71 15 H 1S 0.14320 0.00061 -0.00144 0.00621 -0.00326 72 2S 0.12608 0.00302 -0.00383 0.02065 -0.00339 73 16 H 1S -0.03622 0.00305 -0.00056 0.00809 -0.01089 74 2S -0.01860 0.00270 -0.00154 0.01332 -0.01235 41 42 43 44 45 41 2PZ 0.27273 42 3S -0.00142 0.79649 43 3PX 0.00225 -0.05890 0.28710 44 3PY -0.00200 0.06522 -0.02559 0.12920 45 3PZ 0.25426 0.02664 -0.02841 0.00535 0.24974 46 6 C 1S -0.00418 0.03798 0.00898 -0.00839 -0.00269 47 2S 0.00255 0.03006 -0.00868 -0.03005 0.00358 48 2PX -0.03850 -0.06626 0.13237 -0.02604 -0.06555 49 2PY -0.00365 0.18156 0.01669 -0.15973 -0.00501 50 2PZ 0.03150 0.02090 -0.06003 0.01071 -0.00903 51 3S 0.02112 -0.09429 -0.07185 -0.03388 0.02428 52 3PX -0.06011 -0.07199 0.14732 -0.03973 -0.08527 53 3PY -0.01054 0.03392 0.03951 -0.11334 -0.01701 54 3PZ -0.00900 0.02420 -0.08521 0.01710 -0.04045 55 7 H 1S 0.00049 0.00201 0.00046 -0.00121 -0.00075 56 2S -0.00010 0.00141 0.00014 0.00022 -0.00107 57 8 H 1S 0.00316 0.00042 -0.01023 0.00157 0.00564 58 2S 0.00358 0.00649 -0.01870 0.00144 0.00585 59 9 H 1S 0.14161 0.18284 0.08553 0.06358 0.13216 60 2S 0.12194 0.05877 0.09212 0.05543 0.11111 61 10 H 1S -0.17180 0.18636 -0.03036 0.06991 -0.15498 62 2S -0.14918 0.06244 -0.01232 0.05940 -0.14070 63 11 H 1S -0.01147 -0.06159 -0.00997 0.03484 -0.03785 64 2S -0.02249 -0.06172 -0.00454 0.03940 -0.04515 65 12 H 1S 0.01013 -0.05360 0.00807 0.03384 0.03742 66 2S 0.01662 -0.05443 0.01783 0.03711 0.03872 67 13 H 1S -0.00056 0.01179 -0.00076 -0.01057 -0.00046 68 2S 0.00352 0.01281 -0.01087 -0.01121 0.00588 69 14 H 1S -0.00807 -0.01633 0.02728 -0.00363 -0.00811 70 2S -0.01029 -0.02222 0.04104 -0.00650 -0.01087 71 15 H 1S -0.01267 -0.03362 0.02207 -0.01367 -0.02322 72 2S -0.02523 -0.02952 0.03146 -0.01199 -0.03401 73 16 H 1S -0.00165 -0.02887 0.01860 -0.01240 -0.00538 74 2S -0.00652 -0.01669 0.01740 -0.00873 -0.00887 46 47 48 49 50 46 6 C 1S 2.03933 47 2S 0.11126 0.10904 48 2PX -0.00896 0.01090 0.21688 49 2PY -0.00605 0.01810 -0.01082 0.30858 50 2PZ 0.00480 -0.00622 0.02765 0.00606 0.27278 51 3S -0.41527 0.23131 -0.00538 -0.05863 -0.00136 52 3PX 0.01653 0.00254 0.24298 0.00469 0.00222 53 3PY -0.00284 -0.00143 0.00998 0.18936 0.00207 54 3PZ -0.00825 -0.00114 0.00002 -0.00039 0.25427 55 7 H 1S -0.00038 -0.00035 -0.00578 0.00007 0.00315 56 2S -0.00385 0.00002 -0.01097 -0.00052 0.00356 57 8 H 1S -0.00016 0.00026 -0.00087 -0.00050 0.00049 58 2S -0.00018 0.00071 -0.00197 -0.00030 -0.00011 59 9 H 1S 0.00952 -0.01171 0.00083 -0.02912 -0.01143 60 2S 0.02148 -0.02000 0.00371 -0.05769 -0.02238 61 10 H 1S 0.00883 -0.01138 0.00240 -0.02871 0.01017 62 2S 0.02082 -0.01949 0.01271 -0.05495 0.01668 63 11 H 1S -0.05589 0.05232 0.10028 -0.09800 0.14182 64 2S 0.01081 0.01463 0.09710 -0.09318 0.12213 65 12 H 1S -0.05699 0.05436 -0.02918 -0.09884 -0.17170 66 2S 0.00875 0.01674 -0.01757 -0.09157 -0.14903 67 13 H 1S 0.00304 -0.00055 0.00810 0.01087 -0.00162 68 2S 0.00270 -0.00154 0.01332 0.01233 -0.00650 69 14 H 1S 0.00061 -0.00144 0.00620 0.00326 -0.01266 70 2S 0.00300 -0.00383 0.02065 0.00338 -0.02518 71 15 H 1S 0.00395 -0.00248 0.02033 0.00029 -0.00807 72 2S 0.00389 -0.00271 0.03009 0.00076 -0.01029 73 16 H 1S -0.00261 0.00217 0.00239 0.00908 -0.00056 74 2S -0.00216 0.00235 -0.00627 0.01139 0.00352 51 52 53 54 55 51 3S 0.79629 52 3PX -0.05889 0.28728 53 3PY -0.06513 0.02553 0.12913 54 3PZ 0.02663 -0.02847 -0.00519 0.24971 55 7 H 1S 0.00042 -0.01025 -0.00156 0.00562 0.17855 56 2S 0.00650 -0.01873 -0.00143 0.00582 0.13148 57 8 H 1S 0.00201 0.00045 0.00121 -0.00076 -0.01614 58 2S 0.00139 0.00015 -0.00022 -0.00108 -0.01263 59 9 H 1S -0.06158 -0.01000 -0.03487 -0.03780 0.00045 60 2S -0.06167 -0.00463 -0.03943 -0.04504 0.00131 61 10 H 1S -0.05360 0.00807 -0.03379 0.03744 0.00067 62 2S -0.05443 0.01792 -0.03705 0.03874 0.00091 63 11 H 1S 0.18282 0.08541 -0.06343 0.13231 -0.00041 64 2S 0.05875 0.09206 -0.05532 0.11123 -0.00200 65 12 H 1S 0.18638 -0.03029 -0.07007 -0.15490 -0.00061 66 2S 0.06252 -0.01232 -0.05957 -0.14057 0.00185 67 13 H 1S -0.02884 0.01863 0.01237 -0.00533 -0.01633 68 2S -0.01667 0.01741 0.00869 -0.00882 -0.01326 69 14 H 1S -0.03361 0.02206 0.01365 -0.02321 0.01888 70 2S -0.02948 0.03146 0.01195 -0.03397 0.03026 71 15 H 1S -0.01634 0.02731 0.00361 -0.00811 0.00136 72 2S -0.02225 0.04112 0.00647 -0.01087 0.00205 73 16 H 1S 0.01180 -0.00075 0.01057 -0.00045 -0.00572 74 2S 0.01282 -0.01089 0.01123 0.00589 -0.01199 56 57 58 59 60 56 2S 0.10460 57 8 H 1S -0.01262 0.17855 58 2S -0.00673 0.13148 0.10459 59 9 H 1S 0.00024 -0.00040 -0.00154 0.17768 60 2S 0.00142 -0.00199 -0.00306 0.13922 0.12273 61 10 H 1S 0.00153 -0.00061 0.00005 -0.02776 -0.04425 62 2S 0.00171 0.00185 0.00171 -0.04166 -0.04011 63 11 H 1S -0.00155 0.00044 0.00023 -0.01732 -0.01623 64 2S -0.00307 0.00130 0.00141 -0.01622 -0.01177 65 12 H 1S 0.00006 0.00067 0.00154 0.01954 0.02843 66 2S 0.00171 0.00092 0.00172 0.02823 0.03798 67 13 H 1S -0.01672 -0.00572 -0.01134 -0.00155 -0.00412 68 2S -0.01165 -0.01199 -0.01517 -0.00359 -0.00727 69 14 H 1S 0.02217 0.00136 0.00394 0.00154 0.00508 70 2S 0.03289 0.00206 0.00413 0.00333 0.00723 71 15 H 1S 0.00394 0.01887 0.02217 -0.00941 -0.00720 72 2S 0.00412 0.03026 0.03289 -0.01123 -0.00702 73 16 H 1S -0.01134 -0.01633 -0.01672 -0.00345 -0.00124 74 2S -0.01517 -0.01326 -0.01166 -0.00333 -0.00058 61 62 63 64 65 61 10 H 1S 0.17782 62 2S 0.13486 0.11457 63 11 H 1S 0.01956 0.02828 0.17770 64 2S 0.02848 0.03805 0.13924 0.12276 65 12 H 1S -0.01791 -0.01765 -0.02776 -0.04425 0.17782 66 2S -0.01764 -0.01353 -0.04165 -0.04011 0.13484 67 13 H 1S -0.00209 -0.00477 -0.00343 -0.00123 -0.00547 68 2S -0.00503 -0.00835 -0.00332 -0.00059 -0.00222 69 14 H 1S -0.00044 0.00198 -0.00941 -0.00719 0.00280 70 2S -0.00159 0.00155 -0.01121 -0.00699 0.00816 71 15 H 1S 0.00282 0.01088 0.00154 0.00510 -0.00043 72 2S 0.00819 0.01634 0.00334 0.00727 -0.00159 73 16 H 1S -0.00546 -0.00501 -0.00154 -0.00412 -0.00211 74 2S -0.00221 -0.00118 -0.00359 -0.00727 -0.00505 66 67 68 69 70 66 2S 0.11452 67 13 H 1S -0.00502 0.18028 68 2S -0.00119 0.13707 0.11648 69 14 H 1S 0.01083 -0.02745 -0.04073 0.17762 70 2S 0.01628 -0.04410 -0.04109 0.13544 0.11731 71 15 H 1S 0.00199 0.00277 0.00127 0.00070 0.01049 72 2S 0.00155 -0.00059 -0.00370 0.01049 0.01696 73 16 H 1S -0.00478 -0.00127 -0.00213 0.00277 -0.00059 74 2S -0.00837 -0.00213 -0.00309 0.00127 -0.00370 71 72 73 74 71 15 H 1S 0.17761 72 2S 0.13546 0.11735 73 16 H 1S -0.02744 -0.04409 0.18027 74 2S -0.04073 -0.04109 0.13708 0.11650 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04074 2 2S 0.02156 0.10986 3 2PX 0.00000 0.00000 0.23042 4 2PY 0.00000 0.00000 0.00000 0.28718 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27734 6 3S -0.07691 0.17721 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11161 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12278 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12200 10 2 C 1S 0.00000 -0.00014 -0.00045 -0.00029 -0.00035 11 2S -0.00015 0.00257 0.00543 0.00346 0.00407 12 2PX -0.00048 0.00572 0.00071 0.01010 0.01487 13 2PY -0.00029 0.00344 0.01020 0.00127 0.00653 14 2PZ -0.00034 0.00439 0.01778 0.00546 0.00132 15 3S 0.00177 0.00870 0.01613 0.01207 0.01533 16 3PX -0.00009 0.00928 0.00041 0.01023 0.01756 17 3PY 0.00090 0.00089 0.00749 -0.00289 -0.00044 18 3PZ 0.00079 0.00541 0.02260 0.00209 -0.00157 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.00001 -0.00003 -0.00007 -0.00002 23 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 24 3S 0.00005 -0.00066 -0.00042 -0.00207 -0.00063 25 3PX -0.00002 -0.00007 0.00001 -0.00061 -0.00049 26 3PY 0.00026 -0.00161 -0.00090 -0.00345 -0.00175 27 3PZ 0.00002 -0.00047 -0.00069 -0.00053 0.00004 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00003 -0.00007 0.00000 -0.00046 0.00000 34 3PX 0.00000 0.00000 -0.00047 0.00000 0.00000 35 3PY 0.00007 -0.00017 0.00000 -0.00076 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00028 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00001 -0.00004 -0.00007 -0.00016 0.00001 43 3PX 0.00000 -0.00017 -0.00033 -0.00029 -0.00001 44 3PY -0.00001 0.00004 -0.00040 -0.00026 -0.00008 45 3PZ 0.00000 -0.00005 -0.00006 -0.00006 0.00001 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00002 0.00001 0.00001 48 2PX 0.00000 0.00003 0.00119 0.00016 0.00026 49 2PY 0.00000 0.00000 0.00009 0.00001 0.00002 50 2PZ 0.00000 0.00001 0.00021 0.00003 0.00003 51 3S 0.00057 -0.00088 0.00221 0.00048 0.00079 52 3PX 0.00057 -0.00180 0.01427 0.00185 0.00366 53 3PY 0.00014 -0.00048 0.00022 -0.00014 0.00027 54 3PZ 0.00008 -0.00008 0.00297 0.00037 -0.00069 55 7 H 1S 0.00000 -0.00002 -0.00006 0.00000 -0.00006 56 2S 0.00018 -0.00119 -0.00183 -0.00006 -0.00165 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00001 0.00003 0.00004 0.00001 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00002 0.00001 0.00000 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00001 0.00001 63 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2S 0.00000 -0.00009 -0.00099 -0.00001 0.00000 65 12 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 66 2S 0.00001 -0.00010 -0.00043 0.00000 -0.00080 67 13 H 1S -0.00102 0.01029 0.00054 0.05678 0.00094 68 2S 0.00066 0.00653 0.00033 0.04112 0.00030 69 14 H 1S -0.00100 0.01002 0.00430 0.00663 0.04619 70 2S 0.00081 0.00635 0.00331 0.00453 0.03279 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00002 0.00008 -0.00001 0.00011 -0.00001 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.80028 7 3PX 0.00000 0.22284 8 3PY 0.00000 0.00000 0.20669 9 3PZ 0.00000 0.00000 0.00000 0.21041 10 2 C 1S 0.00176 0.00009 0.00056 -0.00005 2.03737 11 2S 0.00670 0.00640 0.00340 0.00368 0.01985 12 2PX 0.01814 0.00098 0.00771 0.01632 0.00000 13 2PY 0.01049 0.00922 -0.00478 0.00429 0.00000 14 2PZ 0.00922 0.02012 0.00150 -0.00036 0.00000 15 3S -0.04115 0.01412 0.01205 0.01549 -0.07155 16 3PX 0.02400 0.01335 0.00993 0.02742 0.00000 17 3PY -0.00216 0.01210 -0.01664 -0.00485 0.00000 18 3PZ -0.00423 0.03886 -0.00508 -0.00221 0.00000 19 3 C 1S 0.00004 0.00003 0.00016 0.00002 0.00000 20 2S -0.00060 -0.00032 -0.00166 -0.00004 -0.00014 21 2PX -0.00013 -0.00003 -0.00018 -0.00038 0.00000 22 2PY -0.00240 -0.00090 -0.00459 -0.00068 -0.00098 23 2PZ -0.00016 -0.00035 -0.00012 -0.00008 0.00000 24 3S -0.00730 -0.00077 -0.01484 -0.00280 0.00194 25 3PX -0.00139 -0.00051 -0.00246 -0.00294 0.00000 26 3PY -0.01533 -0.00067 -0.01480 -0.00649 0.00086 27 3PZ -0.00138 -0.00333 -0.00042 -0.00081 0.00000 28 4 C 1S 0.00003 0.00000 0.00007 0.00000 0.00000 29 2S -0.00007 0.00000 -0.00017 0.00000 0.00000 30 2PX 0.00000 -0.00047 0.00000 0.00000 0.00000 31 2PY -0.00046 0.00000 -0.00076 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00028 0.00000 33 3S -0.00435 -0.00001 -0.00479 0.00000 0.00004 34 3PX 0.00001 -0.00669 0.00001 0.00000 0.00003 35 3PY -0.00479 -0.00001 -0.00352 0.00000 0.00016 36 3PZ 0.00000 0.00000 0.00000 -0.00401 0.00002 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S -0.00002 -0.00001 -0.00008 0.00001 0.00000 39 2PX -0.00025 -0.00029 -0.00008 -0.00002 0.00000 40 2PY -0.00014 -0.00054 -0.00041 -0.00011 0.00000 41 2PZ -0.00003 -0.00008 0.00001 0.00000 0.00000 42 3S 0.00063 -0.00050 -0.00079 0.00029 0.00000 43 3PX -0.00300 -0.00323 -0.00149 -0.00045 0.00000 44 3PY -0.00032 -0.00365 -0.00210 -0.00090 0.00000 45 3PZ -0.00044 -0.00110 -0.00004 0.00029 0.00000 46 6 C 1S 0.00052 0.00041 0.00017 0.00005 0.00000 47 2S -0.00056 -0.00133 -0.00027 -0.00008 0.00000 48 2PX 0.00410 0.01234 0.00288 0.00435 0.00000 49 2PY -0.00026 0.00084 -0.00024 0.00022 0.00000 50 2PZ 0.00021 0.00332 0.00020 -0.00056 0.00000 51 3S -0.02855 -0.00254 -0.00079 0.00207 0.00002 52 3PX 0.00590 0.03681 0.00971 0.01691 0.00013 53 3PY -0.00434 -0.00011 -0.00100 0.00058 0.00000 54 3PZ -0.00077 0.01231 0.00080 -0.00650 0.00000 55 7 H 1S -0.00219 -0.00253 0.00019 -0.00340 -0.00107 56 2S -0.00855 -0.00813 0.00059 -0.00804 -0.00038 57 8 H 1S 0.00002 0.00004 0.00004 0.00002 0.00000 58 2S 0.00046 0.00057 0.00082 0.00013 0.00022 59 9 H 1S 0.00001 0.00003 0.00002 0.00000 0.00000 60 2S 0.00031 0.00062 0.00045 0.00000 0.00000 61 10 H 1S 0.00000 0.00002 0.00001 0.00001 0.00000 62 2S 0.00014 0.00045 0.00030 0.00025 0.00000 63 11 H 1S -0.00108 -0.00155 -0.00008 0.00000 0.00000 64 2S -0.00483 -0.00703 -0.00027 0.00002 0.00000 65 12 H 1S -0.00051 -0.00157 0.00000 -0.00105 0.00000 66 2S -0.00174 -0.00533 0.00003 -0.00551 0.00000 67 13 H 1S 0.06042 0.00014 0.08228 0.00236 0.00000 68 2S 0.03792 -0.00064 0.08684 0.00143 0.00019 69 14 H 1S 0.06436 0.00570 0.01441 0.06495 0.00000 70 2S 0.04681 0.00537 0.01452 0.06730 0.00014 71 15 H 1S -0.00016 -0.00003 -0.00030 -0.00019 0.00000 72 2S 0.00044 -0.00009 0.00018 -0.00038 0.00000 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00008 0.00001 0.00011 0.00000 0.00000 11 12 13 14 15 11 2S 0.11758 12 2PX 0.00000 0.25329 13 2PY 0.00000 0.00000 0.31358 14 2PZ 0.00000 0.00000 0.00000 0.26680 15 3S 0.16909 0.00000 0.00000 0.00000 0.65673 16 3PX 0.00000 0.12577 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.09929 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.13436 0.00000 19 3 C 1S -0.00014 0.00000 -0.00098 0.00000 0.00194 20 2S 0.00231 0.00000 0.01222 0.00000 0.00801 21 2PX 0.00000 0.00477 0.00000 0.00000 0.00000 22 2PY 0.01222 0.00000 0.05692 0.00000 0.04069 23 2PZ 0.00000 0.00000 0.00000 0.00351 0.00000 24 3S 0.00800 0.00000 0.04069 0.00000 -0.02762 25 3PX 0.00000 0.01460 0.00000 0.00000 0.00000 26 3PY 0.01464 0.00000 0.03428 0.00000 0.03684 27 3PZ 0.00000 0.00000 0.00000 0.00778 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 29 2S 0.00000 0.00000 -0.00001 0.00000 -0.00066 30 2PX 0.00000 0.00000 -0.00003 -0.00001 -0.00043 31 2PY -0.00001 0.00000 -0.00007 -0.00001 -0.00206 32 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00063 33 3S -0.00060 -0.00013 -0.00240 -0.00016 -0.00730 34 3PX -0.00032 -0.00003 -0.00090 -0.00035 -0.00078 35 3PY -0.00166 -0.00018 -0.00458 -0.00012 -0.01483 36 3PZ -0.00004 -0.00038 -0.00068 -0.00008 -0.00280 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.00015 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00001 -0.00034 -0.00003 0.00000 -0.00025 43 3PX -0.00008 -0.00183 -0.00024 0.00002 -0.00167 44 3PY 0.00001 0.00017 0.00000 0.00000 0.00006 45 3PZ 0.00000 0.00001 0.00000 0.00007 0.00003 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 47 2S 0.00000 0.00000 0.00000 0.00000 0.00002 48 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00051 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00012 -0.00098 0.00000 0.00001 -0.00014 52 3PX -0.00078 -0.00252 0.00000 -0.00001 -0.00719 53 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 55 7 H 1S 0.01044 0.01589 0.01287 0.02776 0.05976 56 2S 0.00763 0.01062 0.00909 0.01909 0.05117 57 8 H 1S -0.00002 -0.00001 -0.00011 -0.00001 -0.00231 58 2S -0.00119 -0.00018 -0.00327 -0.00028 -0.01061 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00001 0.00000 0.00000 -0.00001 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 62 2S 0.00000 0.00003 0.00000 0.00001 0.00025 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 64 2S 0.00000 0.00000 0.00000 0.00001 0.00027 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 66 2S -0.00002 -0.00025 0.00000 -0.00002 -0.00116 67 13 H 1S -0.00002 -0.00003 -0.00008 -0.00001 -0.00291 68 2S -0.00115 -0.00143 -0.00272 -0.00037 -0.01288 69 14 H 1S -0.00001 -0.00004 -0.00001 -0.00007 -0.00256 70 2S -0.00108 -0.00114 -0.00015 -0.00308 -0.01061 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2S -0.00005 0.00017 -0.00017 -0.00026 0.00026 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 74 2S 0.00001 0.00000 0.00009 0.00000 0.00076 16 17 18 19 20 16 3PX 0.24634 17 3PY 0.00000 0.13905 18 3PZ 0.00000 0.00000 0.26748 19 3 C 1S 0.00000 0.00086 0.00000 2.03737 20 2S 0.00000 0.01463 0.00000 0.01985 0.11758 21 2PX 0.01458 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.03427 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00778 0.00000 0.00000 24 3S 0.00000 0.03684 0.00000 -0.07155 0.16909 25 3PX 0.04539 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.01817 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.01612 0.00000 0.00000 28 4 C 1S -0.00002 0.00026 0.00002 0.00000 -0.00015 29 2S -0.00007 -0.00161 -0.00047 -0.00014 0.00257 30 2PX 0.00001 -0.00090 -0.00070 -0.00045 0.00544 31 2PY -0.00061 -0.00344 -0.00052 -0.00029 0.00345 32 2PZ -0.00049 -0.00175 0.00004 -0.00035 0.00407 33 3S -0.00141 -0.01532 -0.00138 0.00176 0.00670 34 3PX -0.00051 -0.00068 -0.00334 0.00009 0.00641 35 3PY -0.00248 -0.01477 -0.00041 0.00056 0.00339 36 3PZ -0.00295 -0.00649 -0.00081 -0.00005 0.00368 37 5 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 38 2S -0.00013 -0.00001 0.00000 0.00000 0.00000 39 2PX -0.00179 -0.00022 0.00002 0.00000 0.00000 40 2PY 0.00010 0.00001 0.00000 0.00000 0.00000 41 2PZ 0.00001 0.00000 0.00005 0.00000 0.00000 42 3S -0.00595 -0.00020 0.00005 0.00002 -0.00012 43 3PX -0.01924 -0.00241 0.00026 0.00013 -0.00079 44 3PY 0.00222 0.00001 -0.00002 0.00000 0.00000 45 3PZ 0.00014 0.00001 0.00124 0.00000 0.00000 46 6 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 47 2S -0.00044 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00259 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00006 0.00000 0.00000 51 3S -0.00999 0.00000 0.00011 0.00000 -0.00001 52 3PX -0.02073 0.00001 0.00001 0.00000 -0.00008 53 3PY -0.00003 0.00048 0.00000 0.00000 0.00001 54 3PZ 0.00002 0.00000 0.00092 0.00000 0.00000 55 7 H 1S 0.02337 0.02127 0.04584 0.00000 -0.00002 56 2S 0.02251 0.02129 0.04579 0.00022 -0.00119 57 8 H 1S -0.00069 -0.00300 -0.00123 -0.00107 0.01044 58 2S -0.00128 -0.00970 -0.00306 -0.00038 0.00763 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00027 0.00003 -0.00009 0.00000 0.00000 61 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 62 2S 0.00073 0.00013 0.00013 0.00000 -0.00002 63 11 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 64 2S 0.00038 0.00008 0.00021 0.00000 0.00000 65 12 H 1S -0.00073 0.00003 -0.00013 0.00000 0.00000 66 2S -0.00301 0.00022 -0.00015 0.00000 0.00000 67 13 H 1S -0.00124 -0.00480 -0.00002 0.00000 0.00000 68 2S -0.00581 -0.01180 0.00054 0.00000 0.00001 69 14 H 1S -0.00198 0.00026 -0.00625 0.00000 0.00000 70 2S -0.00439 0.00101 -0.02104 0.00000 -0.00005 71 15 H 1S 0.00037 0.00003 -0.00022 0.00000 -0.00001 72 2S 0.00260 0.00022 -0.00196 0.00014 -0.00108 73 16 H 1S 0.00001 0.00009 0.00000 0.00000 -0.00002 74 2S 0.00018 0.00186 0.00009 0.00019 -0.00115 21 22 23 24 25 21 2PX 0.25330 22 2PY 0.00000 0.31355 23 2PZ 0.00000 0.00000 0.26680 24 3S 0.00000 0.00000 0.00000 0.65675 25 3PX 0.12573 0.00000 0.00000 0.00000 0.24622 26 3PY 0.00000 0.09933 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.13438 0.00000 0.00000 28 4 C 1S -0.00048 -0.00029 -0.00034 0.00177 -0.00008 29 2S 0.00573 0.00342 0.00439 0.00869 0.00929 30 2PX 0.00073 0.01019 0.01781 0.01617 0.00040 31 2PY 0.01009 0.00125 0.00544 0.01203 0.01023 32 2PZ 0.01489 0.00651 0.00132 0.01533 0.01758 33 3S 0.01818 0.01046 0.00922 -0.04115 0.02403 34 3PX 0.00096 0.00922 0.02015 0.01416 0.01328 35 3PY 0.00771 -0.00478 0.00148 0.01202 0.00994 36 3PZ 0.01634 0.00427 -0.00036 0.01550 0.02744 37 5 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00004 38 2S 0.00000 0.00000 0.00000 0.00002 -0.00044 39 2PX -0.00001 0.00000 0.00000 -0.00052 -0.00259 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00098 0.00000 0.00001 -0.00015 -0.01001 43 3PX -0.00252 0.00000 -0.00001 -0.00722 -0.02074 44 3PY -0.00001 0.00002 0.00000 0.00000 -0.00004 45 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00002 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 47 2S 0.00000 0.00000 0.00000 -0.00002 -0.00013 48 2PX 0.00000 0.00000 0.00000 -0.00015 -0.00179 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00010 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00034 -0.00003 0.00000 -0.00025 -0.00594 52 3PX -0.00183 -0.00024 0.00002 -0.00167 -0.01922 53 3PY 0.00017 0.00000 0.00000 0.00006 0.00221 54 3PZ 0.00001 0.00000 0.00007 0.00003 0.00014 55 7 H 1S -0.00001 -0.00011 -0.00001 -0.00231 -0.00069 56 2S -0.00018 -0.00327 -0.00029 -0.01061 -0.00128 57 8 H 1S 0.01588 0.01292 0.02772 0.05976 0.02336 58 2S 0.01062 0.00912 0.01906 0.05117 0.02248 59 9 H 1S 0.00000 0.00000 0.00000 0.00002 0.00001 60 2S 0.00000 0.00000 0.00001 0.00027 0.00038 61 10 H 1S 0.00000 0.00000 0.00000 -0.00011 -0.00073 62 2S -0.00025 0.00000 -0.00002 -0.00116 -0.00300 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 0.00000 -0.00001 0.00027 65 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 66 2S 0.00003 0.00000 0.00001 0.00025 0.00073 67 13 H 1S 0.00000 0.00000 0.00000 0.00003 0.00001 68 2S 0.00000 0.00009 0.00000 0.00076 0.00017 69 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00037 70 2S 0.00017 -0.00017 -0.00026 0.00026 0.00260 71 15 H 1S -0.00004 -0.00001 -0.00007 -0.00256 -0.00198 72 2S -0.00114 -0.00015 -0.00308 -0.01061 -0.00439 73 16 H 1S -0.00003 -0.00008 -0.00001 -0.00291 -0.00124 74 2S -0.00143 -0.00271 -0.00037 -0.01288 -0.00583 26 27 28 29 30 26 3PY 0.13918 27 3PZ 0.00000 0.26756 28 4 C 1S 0.00090 0.00079 2.04074 29 2S 0.00088 0.00541 0.02156 0.10984 30 2PX 0.00748 0.02264 0.00000 0.00000 0.23050 31 2PY -0.00289 0.00207 0.00000 0.00000 0.00000 32 2PZ -0.00045 -0.00156 0.00000 0.00000 0.00000 33 3S -0.00219 -0.00425 -0.07692 0.17721 0.00000 34 3PX 0.01210 0.03892 0.00000 0.00000 0.11159 35 3PY -0.01664 -0.00510 0.00000 0.00000 0.00000 36 3PZ -0.00486 -0.00219 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00001 0.00000 0.00001 0.00002 39 2PX 0.00000 0.00000 0.00000 0.00003 0.00119 40 2PY 0.00004 0.00000 0.00000 0.00000 0.00009 41 2PZ 0.00000 0.00006 0.00000 0.00001 0.00022 42 3S 0.00000 0.00011 0.00057 -0.00088 0.00221 43 3PX 0.00001 0.00001 0.00056 -0.00180 0.01424 44 3PY 0.00048 0.00000 0.00014 -0.00048 0.00022 45 3PZ 0.00000 0.00092 0.00008 -0.00008 0.00299 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00022 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 51 3S -0.00020 0.00005 -0.00001 -0.00004 -0.00007 52 3PX -0.00242 0.00027 0.00000 -0.00017 -0.00033 53 3PY 0.00001 -0.00002 -0.00001 0.00004 -0.00041 54 3PZ 0.00001 0.00124 0.00000 -0.00005 -0.00006 55 7 H 1S -0.00299 -0.00123 0.00000 0.00000 0.00000 56 2S -0.00968 -0.00307 0.00000 0.00001 0.00003 57 8 H 1S 0.02134 0.04578 0.00000 -0.00002 -0.00006 58 2S 0.02136 0.04574 0.00018 -0.00119 -0.00183 59 9 H 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 60 2S 0.00008 0.00021 0.00000 -0.00009 -0.00100 61 10 H 1S 0.00003 -0.00013 0.00000 0.00000 -0.00001 62 2S 0.00022 -0.00014 0.00001 -0.00010 -0.00043 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00003 -0.00009 0.00000 0.00000 0.00002 65 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S 0.00013 0.00013 0.00000 0.00000 0.00001 67 13 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 68 2S 0.00186 0.00008 0.00000 0.00000 0.00000 69 14 H 1S 0.00003 -0.00022 0.00000 0.00000 0.00000 70 2S 0.00022 -0.00196 -0.00002 0.00008 -0.00001 71 15 H 1S 0.00025 -0.00625 -0.00100 0.01001 0.00428 72 2S 0.00101 -0.02106 0.00081 0.00635 0.00330 73 16 H 1S -0.00479 -0.00002 -0.00102 0.01029 0.00055 74 2S -0.01178 0.00054 0.00066 0.00653 0.00033 31 32 33 34 35 31 2PY 0.28710 32 2PZ 0.00000 0.27731 33 3S 0.00000 0.00000 0.80050 34 3PX 0.00000 0.00000 0.00000 0.22272 35 3PY 0.12280 0.00000 0.00000 0.00000 0.20679 36 3PZ 0.00000 0.12198 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00052 0.00041 0.00017 38 2S 0.00001 0.00001 -0.00056 -0.00133 -0.00027 39 2PX 0.00016 0.00026 0.00411 0.01232 0.00289 40 2PY 0.00001 0.00002 -0.00026 0.00084 -0.00024 41 2PZ 0.00003 0.00003 0.00022 0.00333 0.00020 42 3S 0.00048 0.00079 -0.02858 -0.00253 -0.00078 43 3PX 0.00186 0.00366 0.00593 0.03669 0.00974 44 3PY -0.00014 0.00027 -0.00435 -0.00009 -0.00100 45 3PZ 0.00038 -0.00069 -0.00077 0.01235 0.00081 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00002 -0.00001 -0.00008 48 2PX 0.00000 0.00000 -0.00025 -0.00028 -0.00008 49 2PY 0.00000 0.00000 -0.00014 -0.00054 -0.00041 50 2PZ 0.00000 0.00000 -0.00003 -0.00008 0.00001 51 3S -0.00016 0.00001 0.00063 -0.00050 -0.00079 52 3PX -0.00029 -0.00001 -0.00300 -0.00323 -0.00149 53 3PY -0.00027 -0.00008 -0.00033 -0.00365 -0.00211 54 3PZ -0.00006 0.00001 -0.00044 -0.00110 -0.00004 55 7 H 1S 0.00000 0.00000 0.00002 0.00004 0.00004 56 2S 0.00004 0.00001 0.00046 0.00058 0.00081 57 8 H 1S 0.00000 -0.00006 -0.00219 -0.00253 0.00019 58 2S -0.00006 -0.00165 -0.00855 -0.00814 0.00058 59 9 H 1S 0.00000 0.00000 -0.00108 -0.00155 -0.00008 60 2S -0.00001 0.00000 -0.00484 -0.00703 -0.00027 61 10 H 1S 0.00000 -0.00001 -0.00051 -0.00157 0.00000 62 2S 0.00000 -0.00081 -0.00174 -0.00532 0.00003 63 11 H 1S 0.00000 0.00000 0.00001 0.00003 0.00002 64 2S 0.00001 0.00000 0.00031 0.00062 0.00045 65 12 H 1S 0.00000 0.00000 0.00000 0.00002 0.00001 66 2S 0.00001 0.00001 0.00015 0.00045 0.00030 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00008 0.00001 0.00011 69 14 H 1S 0.00000 0.00000 -0.00016 -0.00003 -0.00030 70 2S 0.00011 -0.00001 0.00044 -0.00009 0.00019 71 15 H 1S 0.00665 0.04619 0.06436 0.00567 0.01444 72 2S 0.00455 0.03278 0.04682 0.00536 0.01455 73 16 H 1S 0.05677 0.00094 0.06041 0.00015 0.08229 74 2S 0.04112 0.00030 0.03790 -0.00064 0.08686 36 37 38 39 40 36 3PZ 0.21038 37 5 C 1S 0.00005 2.03934 38 2S -0.00008 0.02130 0.10903 39 2PX 0.00436 0.00000 0.00000 0.21694 40 2PY 0.00022 0.00000 0.00000 0.00000 0.30857 41 2PZ -0.00056 0.00000 0.00000 0.00000 0.00000 42 3S 0.00207 -0.07489 0.17612 0.00000 0.00000 43 3PX 0.01691 0.00000 0.00000 0.12850 0.00000 44 3PY 0.00059 0.00000 0.00000 0.00000 0.10018 45 3PZ -0.00649 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00016 0.00000 -0.00109 47 2S 0.00001 -0.00016 0.00271 0.00000 0.01346 48 2PX -0.00002 0.00000 0.00000 0.00680 0.00000 49 2PY -0.00011 -0.00109 0.01346 0.00000 0.05964 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00029 0.00187 0.00810 0.00000 0.03782 52 3PX -0.00045 0.00000 0.00000 0.02385 0.00000 53 3PY -0.00090 0.00093 0.01459 0.00000 0.03315 54 3PZ 0.00029 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 56 2S 0.00013 0.00000 0.00000 0.00000 0.00000 57 8 H 1S -0.00340 0.00000 0.00000 0.00000 0.00000 58 2S -0.00803 0.00000 0.00000 0.00003 0.00000 59 9 H 1S 0.00000 -0.00100 0.00987 0.01426 0.01406 60 2S 0.00002 0.00086 0.00580 0.01129 0.01093 61 10 H 1S -0.00105 -0.00102 0.01027 0.00119 0.01414 62 2S -0.00553 0.00070 0.00664 0.00058 0.01070 63 11 H 1S 0.00000 0.00000 -0.00002 0.00000 -0.00010 64 2S 0.00000 0.00019 -0.00134 0.00007 -0.00381 65 12 H 1S 0.00001 0.00000 -0.00002 0.00000 -0.00010 66 2S 0.00025 0.00019 -0.00131 -0.00007 -0.00364 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00001 69 14 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 70 2S -0.00038 0.00000 -0.00002 -0.00020 0.00001 71 15 H 1S 0.06493 0.00000 0.00000 0.00000 0.00000 72 2S 0.06729 0.00001 -0.00016 -0.00065 -0.00002 73 16 H 1S 0.00234 0.00000 0.00000 0.00000 0.00000 74 2S 0.00142 0.00001 -0.00004 -0.00027 -0.00026 41 42 43 44 45 41 2PZ 0.27273 42 3S 0.00000 0.79649 43 3PX 0.00000 0.00000 0.28710 44 3PY 0.00000 0.00000 0.00000 0.12920 45 3PZ 0.13449 0.00000 0.00000 0.00000 0.24974 46 6 C 1S 0.00000 0.00187 0.00000 0.00093 0.00000 47 2S 0.00000 0.00810 0.00000 0.01459 0.00000 48 2PX 0.00000 0.00000 0.02385 0.00000 0.00000 49 2PY 0.00000 0.03783 0.00000 0.03315 0.00000 50 2PZ 0.00176 0.00000 0.00000 0.00000 -0.00163 51 3S 0.00000 -0.04831 0.00000 0.02007 0.00001 52 3PX 0.00000 0.00000 0.07548 0.00000 0.00000 53 3PY 0.00000 0.02010 0.00000 0.01960 -0.00001 54 3PZ -0.00162 -0.00001 0.00000 0.00001 -0.02073 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00001 0.00000 0.00000 0.00000 57 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 58 2S 0.00000 0.00012 0.00092 0.00001 -0.00007 59 9 H 1S 0.02880 0.06113 0.02126 0.01595 0.04707 60 2S 0.02028 0.03900 0.02695 0.01637 0.04656 61 10 H 1S 0.04211 0.06235 0.00215 0.01753 0.06645 62 2S 0.02987 0.04146 0.00103 0.01752 0.07096 63 11 H 1S -0.00002 -0.00292 -0.00035 -0.00433 -0.00191 64 2S -0.00060 -0.01283 -0.00041 -0.01280 -0.00594 65 12 H 1S -0.00002 -0.00254 -0.00008 -0.00421 -0.00226 66 2S -0.00053 -0.01132 -0.00046 -0.01206 -0.00611 67 13 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 68 2S 0.00000 0.00013 0.00016 0.00030 0.00003 69 14 H 1S 0.00000 -0.00009 -0.00030 0.00005 -0.00010 70 2S -0.00008 -0.00125 -0.00289 0.00051 -0.00087 71 15 H 1S -0.00001 -0.00092 -0.00127 -0.00018 -0.00152 72 2S -0.00091 -0.00442 -0.00589 -0.00052 -0.00725 73 16 H 1S 0.00000 -0.00044 -0.00067 -0.00046 -0.00007 74 2S -0.00005 -0.00177 -0.00257 -0.00135 -0.00047 46 47 48 49 50 46 6 C 1S 2.03933 47 2S 0.02130 0.10904 48 2PX 0.00000 0.00000 0.21688 49 2PY 0.00000 0.00000 0.00000 0.30858 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.27278 51 3S -0.07488 0.17611 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12853 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10016 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13450 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00003 0.00000 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 9 H 1S 0.00000 -0.00002 0.00000 -0.00010 -0.00002 60 2S 0.00019 -0.00134 0.00007 -0.00381 -0.00060 61 10 H 1S 0.00000 -0.00002 0.00000 -0.00010 -0.00002 62 2S 0.00019 -0.00131 -0.00007 -0.00363 -0.00054 63 11 H 1S -0.00100 0.00987 0.01421 0.01402 0.02889 64 2S 0.00086 0.00580 0.01125 0.01090 0.02035 65 12 H 1S -0.00102 0.01027 0.00118 0.01419 0.04206 66 2S 0.00070 0.00664 0.00058 0.01074 0.02982 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 -0.00004 -0.00027 -0.00026 -0.00005 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 70 2S 0.00001 -0.00015 -0.00065 -0.00002 -0.00091 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00002 -0.00020 0.00001 -0.00008 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00001 0.00000 51 52 53 54 55 51 3S 0.79629 52 3PX 0.00000 0.28728 53 3PY 0.00000 0.00000 0.12913 54 3PZ 0.00000 0.00000 0.00000 0.24971 55 7 H 1S 0.00000 0.00004 0.00000 0.00000 0.17855 56 2S 0.00012 0.00092 0.00001 -0.00007 0.08492 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00001 0.00000 0.00000 0.00000 -0.00032 59 9 H 1S -0.00291 -0.00035 -0.00434 -0.00190 0.00000 60 2S -0.01282 -0.00042 -0.01281 -0.00591 0.00000 61 10 H 1S -0.00254 -0.00008 -0.00421 -0.00227 0.00000 62 2S -0.01132 -0.00047 -0.01204 -0.00613 0.00000 63 11 H 1S 0.06113 0.02119 0.01590 0.04720 0.00000 64 2S 0.03899 0.02687 0.01631 0.04669 0.00000 65 12 H 1S 0.06236 0.00214 0.01760 0.06638 0.00000 66 2S 0.04151 0.00102 0.01760 0.07086 0.00001 67 13 H 1S -0.00044 -0.00067 -0.00046 -0.00007 0.00000 68 2S -0.00177 -0.00258 -0.00134 -0.00047 -0.00031 69 14 H 1S -0.00092 -0.00127 -0.00018 -0.00152 0.00000 70 2S -0.00442 -0.00590 -0.00051 -0.00724 0.00011 71 15 H 1S -0.00009 -0.00030 0.00004 -0.00010 0.00000 72 2S -0.00125 -0.00289 0.00051 -0.00087 0.00000 73 16 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 74 2S 0.00013 0.00016 0.00030 0.00003 0.00000 56 57 58 59 60 56 2S 0.10460 57 8 H 1S -0.00032 0.17855 58 2S -0.00095 0.08492 0.10459 59 9 H 1S 0.00000 0.00000 0.00000 0.17768 60 2S 0.00000 0.00000 -0.00001 0.08992 0.12273 61 10 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00444 62 2S 0.00001 0.00001 0.00007 -0.00418 -0.01297 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00038 64 2S -0.00001 0.00000 0.00000 -0.00038 -0.00157 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 66 2S 0.00007 0.00000 0.00001 0.00010 0.00163 67 13 H 1S -0.00040 0.00000 0.00000 0.00000 0.00000 68 2S -0.00157 0.00000 -0.00004 0.00000 -0.00001 69 14 H 1S 0.00008 0.00000 0.00000 0.00000 0.00001 70 2S 0.00138 0.00000 0.00003 0.00001 0.00023 71 15 H 1S 0.00000 0.00000 0.00008 0.00000 -0.00026 72 2S 0.00003 0.00011 0.00139 -0.00040 -0.00121 73 16 H 1S 0.00000 0.00000 -0.00040 0.00000 -0.00002 74 2S -0.00004 -0.00031 -0.00157 -0.00006 -0.00006 61 62 63 64 65 61 10 H 1S 0.17782 62 2S 0.08711 0.11457 63 11 H 1S 0.00000 0.00010 0.17770 64 2S 0.00010 0.00164 0.08993 0.12276 65 12 H 1S 0.00000 -0.00041 -0.00014 -0.00444 0.17782 66 2S -0.00041 -0.00180 -0.00418 -0.01296 0.08709 67 13 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 68 2S 0.00000 -0.00002 -0.00006 -0.00006 -0.00004 69 14 H 1S 0.00000 0.00000 0.00000 -0.00026 0.00000 70 2S 0.00000 0.00001 -0.00040 -0.00121 0.00004 71 15 H 1S 0.00000 0.00005 0.00000 0.00001 0.00000 72 2S 0.00004 0.00079 0.00001 0.00023 0.00000 73 16 H 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 74 2S -0.00004 -0.00014 0.00000 -0.00001 0.00000 66 67 68 69 70 66 2S 0.11452 67 13 H 1S -0.00010 0.18028 68 2S -0.00014 0.08853 0.11648 69 14 H 1S 0.00005 -0.00014 -0.00413 0.17762 70 2S 0.00079 -0.00447 -0.01337 0.08748 0.11731 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 72 2S 0.00001 0.00000 -0.00004 0.00064 0.00404 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00002 0.00000 0.00000 0.00000 -0.00004 71 72 73 74 71 15 H 1S 0.17761 72 2S 0.08749 0.11735 73 16 H 1S -0.00014 -0.00447 0.18027 74 2S -0.00413 -0.01337 0.08854 0.11650 Gross orbital populations: 1 1 1 C 1S 1.98887 2 2S 0.37430 3 2PX 0.44532 4 2PY 0.55466 5 2PZ 0.53552 6 3S 1.04966 7 3PX 0.47440 8 3PY 0.49665 9 3PZ 0.50771 10 2 C 1S 1.98798 11 2S 0.39004 12 2PX 0.48990 13 2PY 0.60298 14 2PZ 0.51365 15 3S 0.89864 16 3PX 0.50865 17 3PY 0.30780 18 3PZ 0.53601 19 3 C 1S 1.98798 20 2S 0.39003 21 2PX 0.48994 22 2PY 0.60294 23 2PZ 0.51362 24 3S 0.89863 25 3PX 0.50844 26 3PY 0.30803 27 3PZ 0.53602 28 4 C 1S 1.98888 29 2S 0.37427 30 2PX 0.44547 31 2PY 0.55453 32 2PZ 0.53547 33 3S 1.04980 34 3PX 0.47421 35 3PY 0.49684 36 3PZ 0.50767 37 5 C 1S 1.98844 38 2S 0.37198 39 2PX 0.42171 40 2PY 0.59325 41 2PZ 0.52968 42 3S 1.03786 43 3PX 0.57507 44 3PY 0.34042 45 3PZ 0.57590 46 6 C 1S 1.98844 47 2S 0.37200 48 2PX 0.42159 49 2PY 0.59328 50 2PZ 0.52978 51 3S 1.03779 52 3PX 0.57518 53 3PY 0.34036 54 3PZ 0.57593 55 7 H 1S 0.46379 56 2S 0.31967 57 8 H 1S 0.46379 58 2S 0.31966 59 9 H 1S 0.46171 60 2S 0.32362 61 10 H 1S 0.46195 62 2S 0.31305 63 11 H 1S 0.46174 64 2S 0.32367 65 12 H 1S 0.46195 66 2S 0.31303 67 13 H 1S 0.46582 68 2S 0.32133 69 14 H 1S 0.46137 70 2S 0.31057 71 15 H 1S 0.46136 72 2S 0.31060 73 16 H 1S 0.46580 74 2S 0.32134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342220 0.427893 -0.102741 -0.032357 -0.020752 0.093235 2 C 0.427893 5.251819 0.460996 -0.102731 -0.030061 -0.044226 3 C -0.102741 0.460996 5.251962 0.427850 -0.044320 -0.030046 4 C -0.032357 -0.102731 0.427850 5.342346 0.093279 -0.020791 5 C -0.020752 -0.030061 -0.044320 0.093279 5.380532 0.398920 6 C 0.093235 -0.044226 -0.030046 -0.020791 0.398920 5.380458 7 H -0.036747 0.402940 -0.036725 0.002193 0.000010 0.001039 8 H 0.002194 -0.036725 0.402940 -0.036742 0.001038 0.000009 9 H 0.001459 0.000201 0.000999 -0.015944 0.389446 -0.047093 10 H 0.001228 0.001288 -0.005326 -0.017034 0.394624 -0.044543 11 H -0.015919 0.001001 0.000200 0.001459 -0.047123 0.389448 12 H -0.017012 -0.005324 0.001282 0.001231 -0.044545 0.394650 13 H 0.387194 -0.044532 0.003134 0.000218 0.000647 -0.008408 14 H 0.397355 -0.051009 0.000975 -0.000363 -0.005239 -0.023697 15 H -0.000365 0.000978 -0.051022 0.397344 -0.023705 -0.005251 16 H 0.000218 0.003134 -0.044530 0.387181 -0.008424 0.000649 7 8 9 10 11 12 1 C -0.036747 0.002194 0.001459 0.001228 -0.015919 -0.017012 2 C 0.402940 -0.036725 0.000201 0.001288 0.001001 -0.005324 3 C -0.036725 0.402940 0.000999 -0.005326 0.000200 0.001282 4 C 0.002193 -0.036742 -0.015944 -0.017034 0.001459 0.001231 5 C 0.000010 0.001038 0.389446 0.394624 -0.047123 -0.044545 6 C 0.001039 0.000009 -0.047093 -0.044543 0.389448 0.394650 7 H 0.452994 -0.001603 0.000001 0.000010 -0.000011 0.000073 8 H -0.001603 0.452985 -0.000011 0.000073 0.000001 0.000010 9 H 0.000001 -0.000011 0.480262 -0.021722 -0.002324 0.001841 10 H 0.000010 0.000073 -0.021722 0.466598 0.001844 -0.002624 11 H -0.000011 0.000001 -0.002324 0.001844 0.480322 -0.021716 12 H 0.000073 0.000010 0.001841 -0.002624 -0.021716 0.466528 13 H -0.002280 -0.000038 -0.000014 -0.000018 -0.000140 -0.000284 14 H 0.001569 0.000034 0.000246 0.000014 -0.001875 0.000873 15 H 0.000034 0.001569 -0.001876 0.000875 0.000249 0.000014 16 H -0.000038 -0.002280 -0.000141 -0.000282 -0.000014 -0.000018 13 14 15 16 1 C 0.387194 0.397355 -0.000365 0.000218 2 C -0.044532 -0.051009 0.000978 0.003134 3 C 0.003134 0.000975 -0.051022 -0.044530 4 C 0.000218 -0.000363 0.397344 0.387181 5 C 0.000647 -0.005239 -0.023705 -0.008424 6 C -0.008408 -0.023697 -0.005251 0.000649 7 H -0.002280 0.001569 0.000034 -0.000038 8 H -0.000038 0.000034 0.001569 -0.002280 9 H -0.000014 0.000246 -0.001876 -0.000141 10 H -0.000018 0.000014 0.000875 -0.000282 11 H -0.000140 -0.001875 0.000249 -0.000014 12 H -0.000284 0.000873 0.000014 -0.000018 13 H 0.473825 -0.022116 -0.000039 -0.000001 14 H -0.022116 0.469899 0.005311 -0.000039 15 H -0.000039 0.005311 0.469957 -0.022117 16 H -0.000001 -0.000039 -0.022117 0.473849 Mulliken charges: 1 1 C -0.427105 2 C -0.235642 3 C -0.235627 4 C -0.427139 5 C -0.434325 6 C -0.434351 7 H 0.216543 8 H 0.216548 9 H 0.214671 10 H 0.224997 11 H 0.214598 12 H 0.225021 13 H 0.212852 14 H 0.228061 15 H 0.228044 16 H 0.212852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013808 2 C -0.019098 3 C -0.019079 4 C 0.013758 5 C 0.005343 6 C 0.005269 Electronic spatial extent (au): = 584.0737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5939 Y= 0.0002 Z= 0.1058 Tot= 0.6033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9836 YY= -36.0126 ZZ= -37.8036 XY= 0.0026 XZ= 3.3499 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0504 YY= 2.9207 ZZ= 1.1297 XY= 0.0026 XZ= 3.3499 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2341 YYY= -0.0010 ZZZ= 0.8000 XYY= 1.5524 XXY= 0.0082 XXZ= -2.0389 XZZ= 1.0074 YZZ= -0.0038 YYZ= -1.5375 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.5045 YYYY= -306.9579 ZZZZ= -104.2055 XXXY= 0.0154 XXXZ= 21.4230 YYYX= 0.0132 YYYZ= 0.0025 ZZZX= 4.7983 ZZZY= -0.0025 XXYY= -116.6436 XXZZ= -77.7177 YYZZ= -71.7072 XXYZ= -0.0004 YYXZ= 6.3446 ZZXY= -0.0035 N-N= 2.286236778389D+02 E-N=-9.952000043633D+02 KE= 2.307651276943D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.181427 15.882298 2 O -11.180908 15.877736 3 O -11.170554 15.877429 4 O -11.170238 15.877843 5 O -11.159226 15.874772 6 O -11.158812 15.874014 7 O -1.096652 1.410682 8 O -1.008752 1.503731 9 O -0.975280 1.478306 10 O -0.842183 1.357676 11 O -0.786389 1.256864 12 O -0.701565 1.260626 13 O -0.667902 0.897283 14 O -0.635839 0.934513 15 O -0.586314 1.191101 16 O -0.563134 1.206947 17 O -0.558064 1.092316 18 O -0.512163 1.097527 19 O -0.500236 1.122889 20 O -0.476182 0.987000 21 O -0.471905 1.121798 22 O -0.305297 1.069560 23 O -0.294753 1.129653 24 V 0.147687 1.281027 25 V 0.173915 1.281882 26 V 0.256162 0.951569 27 V 0.273049 0.874564 28 V 0.305574 0.852949 29 V 0.319521 1.152765 30 V 0.326953 1.024163 31 V 0.336670 1.371750 32 V 0.350571 1.125368 33 V 0.387846 1.249013 34 V 0.389991 0.999533 35 V 0.430213 1.048913 36 V 0.438223 1.140646 37 V 0.491057 1.472765 38 V 0.532515 1.382789 39 V 0.600736 1.731667 40 V 0.655200 1.467364 41 V 0.853424 1.955541 42 V 0.901481 1.993166 43 V 0.930682 2.105414 44 V 0.970885 2.338430 45 V 0.989924 2.528077 46 V 1.013411 2.228758 47 V 1.025609 2.773473 48 V 1.071714 2.627418 49 V 1.077410 2.347811 50 V 1.081504 2.666574 51 V 1.115288 2.784789 52 V 1.132480 2.605194 53 V 1.191394 2.953216 54 V 1.214138 2.994691 55 V 1.284661 3.117502 56 V 1.303922 3.298314 57 V 1.306653 3.310820 58 V 1.310076 3.499860 59 V 1.352171 3.028087 60 V 1.357040 3.090916 61 V 1.378277 3.130577 62 V 1.405397 3.293928 63 V 1.417762 2.957713 64 V 1.455937 3.082944 65 V 1.540839 2.593736 66 V 1.576258 2.741367 67 V 1.640785 2.607721 68 V 1.667440 3.090522 69 V 1.800125 2.903582 70 V 1.917583 3.317609 71 V 1.950728 3.320743 72 V 2.219769 3.265799 73 V 2.381327 3.490090 74 V 2.807135 3.791018 Total kinetic energy from orbitals= 2.307651276943D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: JS_cyclohexene_ts_nbo Storage needed: 17286 in NPA, 22391 in NBO ( 268434016 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99870 -11.02224 2 C 1 S Val( 2S) 1.05935 -0.26670 3 C 1 S Ryd( 3S) 0.00145 2.09889 4 C 1 px Val( 2p) 0.99609 -0.04921 5 C 1 px Ryd( 3p) 0.00482 1.07841 6 C 1 py Val( 2p) 1.19629 -0.06855 7 C 1 py Ryd( 3p) 0.00482 1.25830 8 C 1 pz Val( 2p) 1.15898 -0.07001 9 C 1 pz Ryd( 3p) 0.00291 1.10949 10 C 2 S Cor( 1S) 1.99852 -10.97864 11 C 2 S Val( 2S) 0.93945 -0.16496 12 C 2 S Ryd( 3S) 0.00086 1.87519 13 C 2 px Val( 2p) 1.08621 -0.04947 14 C 2 px Ryd( 3p) 0.00377 1.19777 15 C 2 py Val( 2p) 1.10869 -0.02676 16 C 2 py Ryd( 3p) 0.00571 1.13260 17 C 2 pz Val( 2p) 1.13533 -0.05306 18 C 2 pz Ryd( 3p) 0.00481 1.28108 19 C 3 S Cor( 1S) 1.99852 -10.97865 20 C 3 S Val( 2S) 0.93945 -0.16498 21 C 3 S Ryd( 3S) 0.00086 1.87529 22 C 3 px Val( 2p) 1.08614 -0.04943 23 C 3 px Ryd( 3p) 0.00377 1.19786 24 C 3 py Val( 2p) 1.10878 -0.02677 25 C 3 py Ryd( 3p) 0.00570 1.13279 26 C 3 pz Val( 2p) 1.13526 -0.05308 27 C 3 pz Ryd( 3p) 0.00481 1.28084 28 C 4 S Cor( 1S) 1.99870 -11.02226 29 C 4 S Val( 2S) 1.05939 -0.26676 30 C 4 S Ryd( 3S) 0.00145 2.09914 31 C 4 px Val( 2p) 0.99616 -0.04924 32 C 4 px Ryd( 3p) 0.00481 1.07815 33 C 4 py Val( 2p) 1.19627 -0.06857 34 C 4 py Ryd( 3p) 0.00482 1.25849 35 C 4 pz Val( 2p) 1.15892 -0.07002 36 C 4 pz Ryd( 3p) 0.00291 1.10944 37 C 5 S Cor( 1S) 1.99860 -11.01122 38 C 5 S Val( 2S) 1.06312 -0.27648 39 C 5 S Ryd( 3S) 0.00186 2.04517 40 C 5 px Val( 2p) 1.04349 -0.05152 41 C 5 px Ryd( 3p) 0.00390 1.16889 42 C 5 py Val( 2p) 1.14149 -0.07136 43 C 5 py Ryd( 3p) 0.00475 0.99428 44 C 5 pz Val( 2p) 1.21894 -0.06396 45 C 5 pz Ryd( 3p) 0.00379 1.28683 46 C 6 S Cor( 1S) 1.99860 -11.01121 47 C 6 S Val( 2S) 1.06310 -0.27646 48 C 6 S Ryd( 3S) 0.00186 2.04500 49 C 6 px Val( 2p) 1.04336 -0.05152 50 C 6 px Ryd( 3p) 0.00390 1.16879 51 C 6 py Val( 2p) 1.14150 -0.07134 52 C 6 py Ryd( 3p) 0.00475 0.99418 53 C 6 pz Val( 2p) 1.21906 -0.06393 54 C 6 pz Ryd( 3p) 0.00379 1.28696 55 H 7 S Val( 1S) 0.76428 0.17499 56 H 7 S Ryd( 2S) 0.00067 0.92921 57 H 8 S Val( 1S) 0.76428 0.17499 58 H 8 S Ryd( 2S) 0.00067 0.92920 59 H 9 S Val( 1S) 0.76266 0.15786 60 H 9 S Ryd( 2S) 0.00080 0.98802 61 H 10 S Val( 1S) 0.75584 0.17066 62 H 10 S Ryd( 2S) 0.00085 0.98939 63 H 11 S Val( 1S) 0.76273 0.15785 64 H 11 S Ryd( 2S) 0.00081 0.98802 65 H 12 S Val( 1S) 0.75583 0.17068 66 H 12 S Ryd( 2S) 0.00085 0.98930 67 H 13 S Val( 1S) 0.76346 0.15954 68 H 13 S Ryd( 2S) 0.00064 0.95604 69 H 14 S Val( 1S) 0.76321 0.15333 70 H 14 S Ryd( 2S) 0.00089 1.04594 71 H 15 S Val( 1S) 0.76321 0.15331 72 H 15 S Ryd( 2S) 0.00089 1.04592 73 H 16 S Val( 1S) 0.76345 0.15952 74 H 16 S Ryd( 2S) 0.00064 0.95609 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42340 1.99870 4.41070 0.01399 6.42340 C 2 -0.28335 1.99852 4.26968 0.01515 6.28335 C 3 -0.28330 1.99852 4.26964 0.01515 6.28330 C 4 -0.42343 1.99870 4.41074 0.01399 6.42343 C 5 -0.47995 1.99860 4.46704 0.01431 6.47995 C 6 -0.47993 1.99860 4.46702 0.01431 6.47993 H 7 0.23506 0.00000 0.76428 0.00067 0.76494 H 8 0.23506 0.00000 0.76428 0.00067 0.76494 H 9 0.23653 0.00000 0.76266 0.00080 0.76347 H 10 0.24331 0.00000 0.75584 0.00085 0.75669 H 11 0.23646 0.00000 0.76273 0.00081 0.76354 H 12 0.24332 0.00000 0.75583 0.00085 0.75668 H 13 0.23590 0.00000 0.76346 0.00064 0.76410 H 14 0.23590 0.00000 0.76321 0.00089 0.76410 H 15 0.23590 0.00000 0.76321 0.00089 0.76410 H 16 0.23592 0.00000 0.76345 0.00064 0.76408 ======================================================================= * Total * 0.00000 11.99164 33.91378 0.09458 46.00000 Natural Population -------------------------------------------------------- Core 11.99164 ( 99.9303% of 12) Valence 33.91378 ( 99.7464% of 34) Natural Minimal Basis 45.90542 ( 99.7944% of 46) Natural Rydberg Basis 0.09458 ( 0.2056% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.35)3p( 0.01) C 2 [core]2S( 0.94)2p( 3.33)3p( 0.01) C 3 [core]2S( 0.94)2p( 3.33)3p( 0.01) C 4 [core]2S( 1.06)2p( 3.35)3p( 0.01) C 5 [core]2S( 1.06)2p( 3.40)3p( 0.01) C 6 [core]2S( 1.06)2p( 3.40)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.88294 3.11706 6 14 0 3 3 3 0.47 2(2) 1.90 42.88294 3.11706 6 14 0 3 3 3 0.47 3(1) 1.80 42.88294 3.11706 6 14 0 3 3 3 0.47 4(2) 1.80 42.88294 3.11706 6 14 0 3 3 3 0.47 5(1) 1.70 43.52259 2.47741 6 15 0 2 2 3 0.47 6(2) 1.70 43.52259 2.47741 6 15 0 2 2 3 0.47 7(1) 1.60 44.73632 1.26368 6 17 0 0 0 3 0.47 8(2) 1.60 44.82714 1.17286 6 17 0 0 0 3 0.45 9(3) 1.60 44.73632 1.26368 6 17 0 0 0 3 0.47 10(4) 1.60 44.82714 1.17286 6 17 0 0 0 3 0.45 11(1) 1.50 44.82714 1.17286 6 17 0 0 0 3 0.45 12(2) 1.50 44.73632 1.26368 6 17 0 0 0 3 0.47 13(3) 1.50 44.82714 1.17286 6 17 0 0 0 3 0.45 14(1) 1.60 44.82714 1.17286 6 17 0 0 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 11.99159 ( 99.930% of 12) Valence Lewis 32.83554 ( 96.575% of 34) ================== ============================ Total Lewis 44.82714 ( 97.450% of 46) ----------------------------------------------------- Valence non-Lewis 1.11718 ( 2.429% of 46) Rydberg non-Lewis 0.05568 ( 0.121% of 46) ================== ============================ Total non-Lewis 1.17286 ( 2.550% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98559) BD ( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 36.24%)p 1.76( 63.76%) 0.0003 0.6015 0.0240 -0.5424 -0.0463 0.3985 0.0114 -0.4262 -0.0267 ( 50.09%) 0.7077* C 2 s( 35.41%)p 1.82( 64.59%) 0.0000 0.5950 0.0104 0.4603 0.0072 -0.4322 -0.0404 0.4955 0.0057 2. (1.66995) BD ( 1) C 1 - C 6 ( 48.10%) 0.6935* C 1 s( 6.57%)p14.22( 93.43%) -0.0008 -0.2561 0.0106 -0.8211 0.0334 -0.2699 0.0225 0.4302 -0.0242 ( 51.90%) 0.7204* C 6 s( 6.28%)p14.91( 93.72%) -0.0015 -0.2505 0.0108 0.8719 -0.0429 0.1944 0.0007 -0.3701 0.0189 3. (1.98993) BD ( 1) C 1 - H 13 ( 61.79%) 0.7861* C 1 s( 29.10%)p 2.44( 70.90%) 0.0000 -0.5394 0.0061 -0.0568 -0.0047 0.8347 0.0006 0.0933 -0.0161 ( 38.21%) 0.6181* H 13 s(100.00%) -1.0000 -0.0003 4. (1.97810) BD ( 1) C 1 - H 14 ( 61.87%) 0.7866* C 1 s( 28.03%)p 2.57( 71.97%) -0.0001 0.5294 -0.0094 0.1602 -0.0016 0.2650 -0.0251 0.7894 0.0095 ( 38.13%) 0.6175* H 14 s(100.00%) 1.0000 0.0015 5. (1.98087) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.22%)p 1.84( 64.78%) 0.0000 0.5934 0.0086 -0.0769 -0.0213 0.7979 0.0289 0.0576 -0.0235 ( 50.00%) 0.7071* C 3 s( 35.22%)p 1.84( 64.78%) 0.0000 0.5934 0.0086 -0.0776 -0.0214 -0.7979 -0.0289 0.0573 -0.0235 6. (1.72097) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.08%)p99.99( 99.92%) 0.0002 0.0278 0.0037 0.7542 -0.0264 0.0984 0.0028 -0.6479 0.0181 ( 50.00%) 0.7071* C 3 s( 0.08%)p99.99( 99.92%) 0.0002 0.0279 0.0037 0.7539 -0.0264 -0.0987 -0.0028 -0.6481 0.0181 7. (1.98207) BD ( 1) C 2 - H 7 ( 61.81%) 0.7862* C 2 s( 29.33%)p 2.41( 70.67%) -0.0004 0.5414 -0.0161 -0.4608 0.0062 -0.4050 0.0074 -0.5745 0.0146 ( 38.19%) 0.6180* H 7 s(100.00%) 1.0000 0.0007 8. (1.98559) BD ( 1) C 3 - C 4 ( 50.09%) 0.7077* C 3 s( 35.41%)p 1.82( 64.59%) 0.0000 0.5949 0.0104 0.4608 0.0073 0.4315 0.0404 0.4957 0.0057 ( 49.91%) 0.7065* C 4 s( 36.23%)p 1.76( 63.77%) 0.0003 0.6015 0.0240 -0.5430 -0.0464 -0.3978 -0.0113 -0.4262 -0.0266 9. (1.98207) BD ( 1) C 3 - H 8 ( 61.81%) 0.7862* C 3 s( 29.33%)p 2.41( 70.67%) -0.0004 0.5414 -0.0161 -0.4606 0.0062 0.4057 -0.0075 -0.5741 0.0146 ( 38.19%) 0.6180* H 8 s(100.00%) 1.0000 0.0007 10. (1.67008) BD ( 1) C 4 - C 5 ( 48.10%) 0.6935* C 4 s( 6.59%)p14.18( 93.41%) -0.0008 -0.2564 0.0106 -0.8207 0.0333 0.2705 -0.0225 0.4303 -0.0242 ( 51.90%) 0.7204* C 5 s( 6.30%)p14.88( 93.70%) -0.0015 -0.2507 0.0108 0.8714 -0.0428 -0.1951 -0.0007 -0.3707 0.0190 11. (1.97810) BD ( 1) C 4 - H 15 ( 61.87%) 0.7866* C 4 s( 28.03%)p 2.57( 71.97%) -0.0001 0.5293 -0.0094 0.1599 -0.0016 -0.2653 0.0251 0.7893 0.0095 ( 38.13%) 0.6175* H 15 s(100.00%) 1.0000 0.0015 12. (1.98992) BD ( 1) C 4 - H 16 ( 61.79%) 0.7861* C 4 s( 29.10%)p 2.44( 70.90%) 0.0000 0.5394 -0.0061 0.0575 0.0048 0.8347 0.0006 -0.0930 0.0161 ( 38.21%) 0.6181* H 16 s(100.00%) 1.0000 0.0003 13. (1.99410) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 36.85%)p 1.71( 63.15%) 0.0002 0.6064 0.0268 -0.0018 0.0085 -0.7928 -0.0540 0.0027 -0.0027 ( 50.00%) 0.7071* C 6 s( 36.85%)p 1.71( 63.15%) 0.0002 0.6064 0.0268 -0.0016 0.0085 0.7928 0.0540 0.0019 -0.0028 14. (1.97921) BD ( 1) C 5 - H 9 ( 61.72%) 0.7856* C 5 s( 28.00%)p 2.57( 72.00%) -0.0002 0.5291 -0.0091 0.4846 0.0057 0.4046 0.0107 0.5667 -0.0136 ( 38.28%) 0.6187* H 9 s(100.00%) 1.0000 0.0006 15. (1.98487) BD ( 1) C 5 - H 10 ( 62.18%) 0.7885* C 5 s( 28.83%)p 2.47( 71.17%) -0.0002 0.5369 -0.0088 -0.0666 0.0127 0.4074 0.0106 -0.7355 0.0046 ( 37.82%) 0.6150* H 10 s(100.00%) 1.0000 0.0007 16. (1.97926) BD ( 1) C 6 - H 11 ( 61.72%) 0.7856* C 6 s( 28.00%)p 2.57( 72.00%) -0.0002 0.5291 -0.0091 0.4837 0.0057 -0.4042 -0.0108 0.5677 -0.0136 ( 38.28%) 0.6187* H 11 s(100.00%) 1.0000 0.0006 17. (1.98484) BD ( 1) C 6 - H 12 ( 62.18%) 0.7885* C 6 s( 28.84%)p 2.47( 71.16%) -0.0002 0.5369 -0.0088 -0.0661 0.0127 -0.4082 -0.0106 -0.7351 0.0047 ( 37.82%) 0.6150* H 12 s(100.00%) 1.0000 0.0007 18. (1.99870) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0005 0.0000 -0.0003 0.0000 0.0005 0.0000 19. (1.99853) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0003 0.0000 -0.0002 0.0000 -0.0001 0.0000 20. (1.99853) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0003 0.0000 0.0002 0.0000 -0.0001 0.0000 21. (1.99870) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0005 0.0000 0.0003 0.0000 0.0005 0.0000 22. (1.99857) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0014 -0.0001 0.0000 0.0000 -0.0006 0.0000 23. (1.99857) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0014 -0.0001 0.0000 0.0000 -0.0006 0.0000 24. (0.00411) RY*( 1) C 1 s( 2.23%)p43.75( 97.77%) 0.0000 0.0168 0.1485 0.0189 0.2008 0.0168 0.9163 0.0068 0.3115 25. (0.00158) RY*( 2) C 1 s( 0.26%)p99.99( 99.74%) 0.0000 -0.0246 0.0447 0.0227 -0.8605 -0.0314 0.3153 0.0360 -0.3934 26. (0.00118) RY*( 3) C 1 s( 35.55%)p 1.81( 64.45%) 0.0000 0.0145 0.5961 0.0426 0.3762 -0.0037 0.0596 0.0011 -0.7054 27. (0.00009) RY*( 4) C 1 s( 62.01%)p 0.61( 37.99%) 28. (0.00530) RY*( 1) C 2 s( 0.47%)p99.99( 99.53%) 0.0000 0.0053 0.0684 0.0054 0.5393 0.0233 0.2623 0.0118 0.7968 29. (0.00331) RY*( 2) C 2 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0002 0.0502 -0.0133 0.4219 0.0446 -0.9035 -0.0294 0.0067 30. (0.00096) RY*( 3) C 2 s( 17.75%)p 4.63( 82.25%) 0.0000 0.0022 0.4213 0.0187 0.6330 -0.0142 0.3144 -0.0182 -0.5675 31. (0.00019) RY*( 4) C 2 s( 81.49%)p 0.23( 18.51%) 0.0000 -0.0044 0.9027 -0.0242 -0.3594 -0.0079 -0.1161 -0.0046 0.2045 32. (0.00530) RY*( 1) C 3 s( 0.47%)p99.99( 99.53%) 0.0000 0.0053 0.0684 0.0053 0.5388 -0.0233 -0.2631 0.0118 0.7969 33. (0.00330) RY*( 2) C 3 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0002 0.0502 -0.0133 0.4231 -0.0446 0.9030 -0.0294 0.0070 34. (0.00096) RY*( 3) C 3 s( 17.73%)p 4.64( 82.27%) 0.0000 0.0022 0.4211 0.0187 0.6328 0.0142 -0.3151 -0.0182 -0.5675 35. (0.00019) RY*( 4) C 3 s( 81.50%)p 0.23( 18.50%) 0.0000 -0.0044 0.9028 -0.0242 -0.3592 0.0079 0.1164 -0.0046 0.2043 36. (0.00411) RY*( 1) C 4 s( 2.23%)p43.84( 97.77%) 0.0000 0.0168 0.1484 0.0188 0.1999 -0.0168 -0.9166 0.0068 0.3112 37. (0.00158) RY*( 2) C 4 s( 0.26%)p99.99( 99.74%) 0.0000 -0.0246 0.0448 0.0228 -0.8609 0.0314 -0.3143 0.0360 -0.3933 38. (0.00118) RY*( 3) C 4 s( 35.59%)p 1.81( 64.41%) 0.0000 0.0145 0.5964 0.0426 0.3759 0.0036 -0.0598 0.0011 -0.7052 39. (0.00008) RY*( 4) C 4 s( 61.98%)p 0.61( 38.02%) 40. (0.00366) RY*( 1) C 5 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0002 0.0639 -0.0072 -0.4441 0.0051 -0.0711 -0.0118 -0.8908 41. (0.00173) RY*( 2) C 5 s( 33.17%)p 2.01( 66.83%) 0.0000 0.0146 0.5757 -0.0301 -0.6756 0.0377 -0.2281 0.0150 0.3966 42. (0.00170) RY*( 3) C 5 s( 0.17%)p99.99( 99.83%) 0.0000 0.0278 0.0302 -0.0140 -0.2658 -0.0460 0.9602 0.0053 0.0578 43. (0.00020) RY*( 4) C 5 s( 66.28%)p 0.51( 33.72%) 0.0000 -0.0163 0.8140 0.0156 0.5231 0.0122 0.1334 -0.0066 -0.2130 44. (0.00366) RY*( 1) C 6 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0002 0.0644 -0.0073 -0.4450 -0.0052 0.0701 -0.0117 -0.8903 45. (0.00173) RY*( 2) C 6 s( 33.10%)p 2.02( 66.90%) 0.0000 0.0144 0.5751 -0.0300 -0.6729 -0.0381 0.2371 0.0150 0.3969 46. (0.00170) RY*( 3) C 6 s( 0.20%)p99.99( 99.80%) 0.0000 0.0279 0.0351 -0.0143 -0.2718 0.0457 -0.9580 0.0054 0.0627 47. (0.00020) RY*( 4) C 6 s( 66.31%)p 0.51( 33.69%) 0.0000 -0.0163 0.8142 0.0156 0.5227 -0.0122 -0.1337 -0.0066 -0.2129 48. (0.00067) RY*( 1) H 7 s(100.00%) -0.0007 1.0000 49. (0.00067) RY*( 1) H 8 s(100.00%) -0.0007 1.0000 50. (0.00081) RY*( 1) H 9 s(100.00%) -0.0006 1.0000 51. (0.00085) RY*( 1) H 10 s(100.00%) -0.0007 1.0000 52. (0.00081) RY*( 1) H 11 s(100.00%) -0.0006 1.0000 53. (0.00085) RY*( 1) H 12 s(100.00%) -0.0007 1.0000 54. (0.00064) RY*( 1) H 13 s(100.00%) -0.0003 1.0000 55. (0.00089) RY*( 1) H 14 s(100.00%) -0.0015 1.0000 56. (0.00089) RY*( 1) H 15 s(100.00%) -0.0015 1.0000 57. (0.00064) RY*( 1) H 16 s(100.00%) -0.0003 1.0000 58. (0.01194) BD*( 1) C 1 - C 2 ( 50.09%) 0.7077* C 1 s( 36.24%)p 1.76( 63.76%) 0.0003 0.6015 0.0240 -0.5424 -0.0463 0.3985 0.0114 -0.4262 -0.0267 ( 49.91%) -0.7065* C 2 s( 35.41%)p 1.82( 64.59%) 0.0000 0.5950 0.0104 0.4603 0.0072 -0.4322 -0.0404 0.4955 0.0057 59. (0.30165) BD*( 1) C 1 - C 6 ( 51.90%) 0.7204* C 1 s( 6.57%)p14.22( 93.43%) -0.0008 -0.2561 0.0106 -0.8211 0.0334 -0.2699 0.0225 0.4302 -0.0242 ( 48.10%) -0.6935* C 6 s( 6.28%)p14.91( 93.72%) -0.0015 -0.2505 0.0108 0.8719 -0.0429 0.1944 0.0007 -0.3701 0.0189 60. (0.00505) BD*( 1) C 1 - H 13 ( 38.21%) 0.6181* C 1 s( 29.10%)p 2.44( 70.90%) 0.0000 0.5394 -0.0061 0.0568 0.0047 -0.8347 -0.0006 -0.0933 0.0161 ( 61.79%) -0.7861* H 13 s(100.00%) 1.0000 0.0003 61. (0.01457) BD*( 1) C 1 - H 14 ( 38.13%) 0.6175* C 1 s( 28.03%)p 2.57( 71.97%) 0.0001 -0.5294 0.0094 -0.1602 0.0016 -0.2650 0.0251 -0.7894 -0.0095 ( 61.87%) -0.7866* H 14 s(100.00%) -1.0000 -0.0015 62. (0.01795) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.22%)p 1.84( 64.78%) 0.0000 -0.5934 -0.0086 0.0769 0.0213 -0.7979 -0.0289 -0.0576 0.0235 ( 50.00%) -0.7071* C 3 s( 35.22%)p 1.84( 64.78%) 0.0000 -0.5934 -0.0086 0.0776 0.0214 0.7979 0.0289 -0.0573 0.0235 63. (0.37015) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.08%)p99.99( 99.92%) -0.0002 -0.0278 -0.0037 -0.7542 0.0264 -0.0984 -0.0028 0.6479 -0.0181 ( 50.00%) -0.7071* C 3 s( 0.08%)p99.99( 99.92%) -0.0002 -0.0279 -0.0037 -0.7539 0.0264 0.0987 0.0028 0.6481 -0.0181 64. (0.01178) BD*( 1) C 2 - H 7 ( 38.19%) 0.6180* C 2 s( 29.33%)p 2.41( 70.67%) 0.0004 -0.5414 0.0161 0.4608 -0.0062 0.4050 -0.0074 0.5745 -0.0146 ( 61.81%) -0.7862* H 7 s(100.00%) -1.0000 -0.0007 65. (0.01194) BD*( 1) C 3 - C 4 ( 49.91%) 0.7065* C 3 s( 35.41%)p 1.82( 64.59%) 0.0000 -0.5949 -0.0104 -0.4608 -0.0073 -0.4315 -0.0404 -0.4957 -0.0057 ( 50.09%) -0.7077* C 4 s( 36.23%)p 1.76( 63.77%) -0.0003 -0.6015 -0.0240 0.5430 0.0464 0.3978 0.0113 0.4262 0.0266 66. (0.01178) BD*( 1) C 3 - H 8 ( 38.19%) 0.6180* C 3 s( 29.33%)p 2.41( 70.67%) 0.0004 -0.5414 0.0161 0.4606 -0.0062 -0.4057 0.0075 0.5741 -0.0146 ( 61.81%) -0.7862* H 8 s(100.00%) -1.0000 -0.0007 67. (0.30146) BD*( 1) C 4 - C 5 ( 51.90%) 0.7204* C 4 s( 6.59%)p14.18( 93.41%) -0.0008 -0.2564 0.0106 -0.8207 0.0333 0.2705 -0.0225 0.4303 -0.0242 ( 48.10%) -0.6935* C 5 s( 6.30%)p14.88( 93.70%) -0.0015 -0.2507 0.0108 0.8714 -0.0428 -0.1951 -0.0007 -0.3707 0.0190 68. (0.01457) BD*( 1) C 4 - H 15 ( 38.13%) 0.6175* C 4 s( 28.03%)p 2.57( 71.97%) 0.0001 -0.5293 0.0094 -0.1599 0.0016 0.2653 -0.0251 -0.7893 -0.0095 ( 61.87%) -0.7866* H 15 s(100.00%) -1.0000 -0.0015 69. (0.00505) BD*( 1) C 4 - H 16 ( 38.21%) 0.6181* C 4 s( 29.10%)p 2.44( 70.90%) 0.0000 -0.5394 0.0061 -0.0575 -0.0048 -0.8347 -0.0006 0.0930 -0.0161 ( 61.79%) -0.7861* H 16 s(100.00%) -1.0000 -0.0003 70. (0.00608) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 36.85%)p 1.71( 63.15%) -0.0002 -0.6064 -0.0268 0.0018 -0.0085 0.7928 0.0540 -0.0027 0.0027 ( 50.00%) -0.7071* C 6 s( 36.85%)p 1.71( 63.15%) -0.0002 -0.6064 -0.0268 0.0016 -0.0085 -0.7928 -0.0540 -0.0019 0.0028 71. (0.00828) BD*( 1) C 5 - H 9 ( 38.28%) 0.6187* C 5 s( 28.00%)p 2.57( 72.00%) 0.0002 -0.5291 0.0091 -0.4846 -0.0057 -0.4046 -0.0107 -0.5667 0.0136 ( 61.72%) -0.7856* H 9 s(100.00%) -1.0000 -0.0006 72. (0.00833) BD*( 1) C 5 - H 10 ( 37.82%) 0.6150* C 5 s( 28.83%)p 2.47( 71.17%) 0.0002 -0.5369 0.0088 0.0666 -0.0127 -0.4074 -0.0106 0.7355 -0.0046 ( 62.18%) -0.7885* H 10 s(100.00%) -1.0000 -0.0007 73. (0.00827) BD*( 1) C 6 - H 11 ( 38.28%) 0.6187* C 6 s( 28.00%)p 2.57( 72.00%) 0.0002 -0.5291 0.0091 -0.4837 -0.0057 0.4042 0.0108 -0.5677 0.0136 ( 61.72%) -0.7856* H 11 s(100.00%) -1.0000 -0.0006 74. (0.00834) BD*( 1) C 6 - H 12 ( 37.82%) 0.6150* C 6 s( 28.84%)p 2.47( 71.16%) 0.0002 -0.5369 0.0088 0.0661 -0.0127 0.4082 0.0106 0.7351 -0.0047 ( 62.18%) -0.7885* H 12 s(100.00%) -1.0000 -0.0007 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 125.3 140.6 122.3 145.2 4.9 53.0 314.7 5.0 2. BD ( 1) C 1 - C 6 111.1 21.4 116.2 17.4 6.2 67.6 193.2 7.7 3. BD ( 1) C 1 - H 13 97.4 275.8 95.3 274.2 2.7 -- -- -- 4. BD ( 1) C 1 - H 14 25.3 51.2 19.8 56.5 5.9 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 90.0 87.7 96.8 7.2 87.7 263.2 7.2 6. BD ( 2) C 2 - C 3 90.0 90.0 130.6 7.9 84.0 130.6 352.1 84.0 7. BD ( 1) C 2 - H 7 134.4 221.7 132.8 221.2 1.6 -- -- -- 8. BD ( 1) C 3 - C 4 54.7 39.4 53.0 45.2 5.0 122.3 214.8 4.9 9. BD ( 1) C 3 - H 8 134.4 138.3 132.8 138.8 1.6 -- -- -- 10. BD ( 1) C 4 - C 5 111.2 338.5 116.2 342.5 6.2 67.6 166.7 7.7 11. BD ( 1) C 4 - H 15 25.3 308.7 19.8 303.4 5.8 -- -- -- 12. BD ( 1) C 4 - H 16 97.4 84.1 95.2 85.7 2.7 -- -- -- 14. BD ( 1) C 5 - H 9 44.8 45.3 49.3 40.3 5.8 -- -- -- 15. BD ( 1) C 5 - H 10 148.7 105.8 150.0 97.3 4.5 -- -- -- 16. BD ( 1) C 6 - H 11 44.7 314.7 49.2 319.7 5.8 -- -- -- 17. BD ( 1) C 6 - H 12 148.7 254.3 150.0 262.7 4.5 -- -- -- 59. BD*( 1) C 1 - C 6 111.1 21.4 116.2 17.4 6.2 67.6 193.2 7.7 63. BD*( 2) C 2 - C 3 90.0 90.0 130.6 7.9 84.0 130.6 352.1 84.0 67. BD*( 1) C 4 - C 5 111.2 338.5 116.2 342.5 6.2 67.6 166.7 7.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 32. RY*( 1) C 3 2.85 2.40 0.074 1. BD ( 1) C 1 - C 2 / 33. RY*( 2) C 3 1.23 2.00 0.044 1. BD ( 1) C 1 - C 2 / 45. RY*( 2) C 6 0.78 2.45 0.039 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 13 1.59 1.63 0.046 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - H 14 1.60 1.61 0.045 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - C 3 4.93 1.79 0.084 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 2 - H 7 1.86 1.64 0.049 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 3 - H 8 2.20 1.64 0.054 2. BD ( 1) C 1 - C 6 / 30. RY*( 3) C 2 0.99 1.59 0.039 2. BD ( 1) C 1 - C 6 / 63. BD*( 2) C 2 - C 3 42.50 0.52 0.133 2. BD ( 1) C 1 - C 6 / 64. BD*( 1) C 2 - H 7 1.02 1.05 0.032 2. BD ( 1) C 1 - C 6 / 67. BD*( 1) C 4 - C 5 30.43 0.52 0.113 2. BD ( 1) C 1 - C 6 / 71. BD*( 1) C 5 - H 9 0.90 1.02 0.030 2. BD ( 1) C 1 - C 6 / 72. BD*( 1) C 5 - H 10 1.09 1.03 0.033 3. BD ( 1) C 1 - H 13 / 28. RY*( 1) C 2 1.69 2.15 0.054 3. BD ( 1) C 1 - H 13 / 58. BD*( 1) C 1 - C 2 2.05 1.54 0.050 3. BD ( 1) C 1 - H 13 / 62. BD*( 1) C 2 - C 3 4.51 1.54 0.075 4. BD ( 1) C 1 - H 14 / 29. RY*( 2) C 2 2.67 1.76 0.061 4. BD ( 1) C 1 - H 14 / 45. RY*( 2) C 6 0.65 2.20 0.034 4. BD ( 1) C 1 - H 14 / 58. BD*( 1) C 1 - C 2 1.72 1.53 0.046 4. BD ( 1) C 1 - H 14 / 63. BD*( 2) C 2 - C 3 1.57 0.86 0.036 4. BD ( 1) C 1 - H 14 / 64. BD*( 1) C 2 - H 7 3.52 1.39 0.063 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 1.87 2.29 0.059 5. BD ( 1) C 2 - C 3 / 25. RY*( 2) C 1 0.80 1.88 0.035 5. BD ( 1) C 2 - C 3 / 36. RY*( 1) C 4 1.87 2.29 0.059 5. BD ( 1) C 2 - C 3 / 37. RY*( 2) C 4 0.80 1.88 0.035 5. BD ( 1) C 2 - C 3 / 58. BD*( 1) C 1 - C 2 4.32 1.75 0.078 5. BD ( 1) C 2 - C 3 / 60. BD*( 1) C 1 - H 13 2.14 1.60 0.052 5. BD ( 1) C 2 - C 3 / 64. BD*( 1) C 2 - H 7 1.49 1.61 0.044 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 3 - C 4 4.32 1.75 0.078 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 3 - H 8 1.49 1.61 0.044 5. BD ( 1) C 2 - C 3 / 69. BD*( 1) C 4 - H 16 2.14 1.60 0.052 6. BD ( 2) C 2 - C 3 / 26. RY*( 3) C 1 0.69 1.87 0.034 6. BD ( 2) C 2 - C 3 / 38. RY*( 3) C 4 0.68 1.87 0.034 6. BD ( 2) C 2 - C 3 / 59. BD*( 1) C 1 - C 6 30.14 0.49 0.109 6. BD ( 2) C 2 - C 3 / 61. BD*( 1) C 1 - H 14 2.13 0.98 0.044 6. BD ( 2) C 2 - C 3 / 67. BD*( 1) C 4 - C 5 30.09 0.49 0.109 6. BD ( 2) C 2 - C 3 / 68. BD*( 1) C 4 - H 15 2.14 0.98 0.044 7. BD ( 1) C 2 - H 7 / 24. RY*( 1) C 1 1.66 2.06 0.052 7. BD ( 1) C 2 - H 7 / 32. RY*( 1) C 3 1.65 2.14 0.053 7. BD ( 1) C 2 - H 7 / 58. BD*( 1) C 1 - C 2 1.70 1.52 0.045 7. BD ( 1) C 2 - H 7 / 61. BD*( 1) C 1 - H 14 3.70 1.35 0.063 7. BD ( 1) C 2 - H 7 / 62. BD*( 1) C 2 - C 3 1.60 1.53 0.044 7. BD ( 1) C 2 - H 7 / 65. BD*( 1) C 3 - C 4 3.99 1.52 0.070 8. BD ( 1) C 3 - C 4 / 28. RY*( 1) C 2 2.85 2.40 0.074 8. BD ( 1) C 3 - C 4 / 29. RY*( 2) C 2 1.23 2.00 0.044 8. BD ( 1) C 3 - C 4 / 41. RY*( 2) C 5 0.78 2.46 0.039 8. BD ( 1) C 3 - C 4 / 62. BD*( 1) C 2 - C 3 4.93 1.79 0.084 8. BD ( 1) C 3 - C 4 / 64. BD*( 1) C 2 - H 7 2.20 1.64 0.054 8. BD ( 1) C 3 - C 4 / 66. BD*( 1) C 3 - H 8 1.86 1.64 0.049 8. BD ( 1) C 3 - C 4 / 68. BD*( 1) C 4 - H 15 1.60 1.61 0.045 8. BD ( 1) C 3 - C 4 / 69. BD*( 1) C 4 - H 16 1.59 1.63 0.046 9. BD ( 1) C 3 - H 8 / 28. RY*( 1) C 2 1.65 2.14 0.053 9. BD ( 1) C 3 - H 8 / 36. RY*( 1) C 4 1.66 2.06 0.052 9. BD ( 1) C 3 - H 8 / 58. BD*( 1) C 1 - C 2 3.99 1.52 0.070 9. BD ( 1) C 3 - H 8 / 62. BD*( 1) C 2 - C 3 1.60 1.53 0.044 9. BD ( 1) C 3 - H 8 / 65. BD*( 1) C 3 - C 4 1.70 1.52 0.045 9. BD ( 1) C 3 - H 8 / 68. BD*( 1) C 4 - H 15 3.70 1.35 0.063 10. BD ( 1) C 4 - C 5 / 34. RY*( 3) C 3 0.99 1.59 0.039 10. BD ( 1) C 4 - C 5 / 59. BD*( 1) C 1 - C 6 30.43 0.52 0.113 10. BD ( 1) C 4 - C 5 / 63. BD*( 2) C 2 - C 3 42.46 0.52 0.133 10. BD ( 1) C 4 - C 5 / 66. BD*( 1) C 3 - H 8 1.02 1.05 0.032 10. BD ( 1) C 4 - C 5 / 73. BD*( 1) C 6 - H 11 0.89 1.02 0.029 10. BD ( 1) C 4 - C 5 / 74. BD*( 1) C 6 - H 12 1.10 1.03 0.033 11. BD ( 1) C 4 - H 15 / 33. RY*( 2) C 3 2.66 1.76 0.061 11. BD ( 1) C 4 - H 15 / 41. RY*( 2) C 5 0.65 2.21 0.034 11. BD ( 1) C 4 - H 15 / 63. BD*( 2) C 2 - C 3 1.57 0.86 0.036 11. BD ( 1) C 4 - H 15 / 65. BD*( 1) C 3 - C 4 1.72 1.53 0.046 11. BD ( 1) C 4 - H 15 / 66. BD*( 1) C 3 - H 8 3.52 1.39 0.063 12. BD ( 1) C 4 - H 16 / 32. RY*( 1) C 3 1.69 2.15 0.054 12. BD ( 1) C 4 - H 16 / 62. BD*( 1) C 2 - C 3 4.51 1.54 0.075 12. BD ( 1) C 4 - H 16 / 65. BD*( 1) C 3 - C 4 2.05 1.54 0.050 13. BD ( 1) C 5 - C 6 / 71. BD*( 1) C 5 - H 9 1.59 1.63 0.046 13. BD ( 1) C 5 - C 6 / 72. BD*( 1) C 5 - H 10 1.58 1.64 0.045 13. BD ( 1) C 5 - C 6 / 73. BD*( 1) C 6 - H 11 1.59 1.63 0.045 13. BD ( 1) C 5 - C 6 / 74. BD*( 1) C 6 - H 12 1.58 1.64 0.045 14. BD ( 1) C 5 - H 9 / 44. RY*( 1) C 6 2.26 2.00 0.060 14. BD ( 1) C 5 - H 9 / 59. BD*( 1) C 1 - C 6 1.57 0.86 0.035 14. BD ( 1) C 5 - H 9 / 70. BD*( 1) C 5 - C 6 1.61 1.50 0.044 14. BD ( 1) C 5 - H 9 / 74. BD*( 1) C 6 - H 12 3.25 1.37 0.060 15. BD ( 1) C 5 - H 10 / 38. RY*( 3) C 4 0.59 2.24 0.033 15. BD ( 1) C 5 - H 10 / 44. RY*( 1) C 6 1.80 2.00 0.054 15. BD ( 1) C 5 - H 10 / 46. RY*( 3) C 6 0.53 1.70 0.027 15. BD ( 1) C 5 - H 10 / 59. BD*( 1) C 1 - C 6 1.40 0.86 0.033 15. BD ( 1) C 5 - H 10 / 70. BD*( 1) C 5 - C 6 1.78 1.50 0.046 15. BD ( 1) C 5 - H 10 / 73. BD*( 1) C 6 - H 11 3.40 1.36 0.061 16. BD ( 1) C 6 - H 11 / 40. RY*( 1) C 5 2.27 2.00 0.060 16. BD ( 1) C 6 - H 11 / 67. BD*( 1) C 4 - C 5 1.56 0.86 0.035 16. BD ( 1) C 6 - H 11 / 70. BD*( 1) C 5 - C 6 1.61 1.50 0.044 16. BD ( 1) C 6 - H 11 / 72. BD*( 1) C 5 - H 10 3.26 1.37 0.060 17. BD ( 1) C 6 - H 12 / 26. RY*( 3) C 1 0.59 2.24 0.033 17. BD ( 1) C 6 - H 12 / 40. RY*( 1) C 5 1.80 2.00 0.054 17. BD ( 1) C 6 - H 12 / 42. RY*( 3) C 5 0.53 1.69 0.027 17. BD ( 1) C 6 - H 12 / 67. BD*( 1) C 4 - C 5 1.41 0.86 0.034 17. BD ( 1) C 6 - H 12 / 70. BD*( 1) C 5 - C 6 1.78 1.50 0.046 17. BD ( 1) C 6 - H 12 / 71. BD*( 1) C 5 - H 9 3.39 1.36 0.061 18. CR ( 1) C 1 / 28. RY*( 1) C 2 1.15 12.48 0.107 18. CR ( 1) C 1 / 29. RY*( 2) C 2 2.42 12.09 0.153 18. CR ( 1) C 1 / 31. RY*( 4) C 2 0.56 12.71 0.076 18. CR ( 1) C 1 / 54. RY*( 1) H 13 1.39 11.98 0.115 18. CR ( 1) C 1 / 55. RY*( 1) H 14 1.37 12.07 0.115 18. CR ( 1) C 1 / 58. BD*( 1) C 1 - C 2 1.29 11.86 0.111 18. CR ( 1) C 1 / 59. BD*( 1) C 1 - C 6 0.74 11.20 0.088 19. CR ( 1) C 2 / 25. RY*( 2) C 1 3.91 11.95 0.193 19. CR ( 1) C 2 / 26. RY*( 3) C 1 0.66 12.54 0.081 19. CR ( 1) C 2 / 33. RY*( 2) C 3 2.64 12.05 0.159 19. CR ( 1) C 2 / 34. RY*( 3) C 3 0.83 12.23 0.090 19. CR ( 1) C 2 / 48. RY*( 1) H 7 1.39 11.91 0.115 19. CR ( 1) C 2 / 58. BD*( 1) C 1 - C 2 0.71 11.82 0.082 20. CR ( 1) C 3 / 29. RY*( 2) C 2 2.64 12.05 0.159 20. CR ( 1) C 3 / 30. RY*( 3) C 2 0.83 12.23 0.090 20. CR ( 1) C 3 / 37. RY*( 2) C 4 3.91 11.95 0.193 20. CR ( 1) C 3 / 38. RY*( 3) C 4 0.66 12.54 0.081 20. CR ( 1) C 3 / 49. RY*( 1) H 8 1.39 11.91 0.115 20. CR ( 1) C 3 / 65. BD*( 1) C 3 - C 4 0.71 11.82 0.082 21. CR ( 1) C 4 / 32. RY*( 1) C 3 1.15 12.48 0.107 21. CR ( 1) C 4 / 33. RY*( 2) C 3 2.42 12.09 0.153 21. CR ( 1) C 4 / 35. RY*( 4) C 3 0.56 12.71 0.076 21. CR ( 1) C 4 / 56. RY*( 1) H 15 1.37 12.07 0.115 21. CR ( 1) C 4 / 57. RY*( 1) H 16 1.39 11.98 0.115 21. CR ( 1) C 4 / 65. BD*( 1) C 3 - C 4 1.29 11.86 0.111 21. CR ( 1) C 4 / 67. BD*( 1) C 4 - C 5 0.74 11.20 0.088 22. CR ( 1) C 5 / 45. RY*( 2) C 6 1.02 12.53 0.101 22. CR ( 1) C 5 / 46. RY*( 3) C 6 3.85 12.03 0.192 22. CR ( 1) C 5 / 50. RY*( 1) H 9 1.36 12.00 0.114 22. CR ( 1) C 5 / 51. RY*( 1) H 10 1.40 12.00 0.116 22. CR ( 1) C 5 / 67. BD*( 1) C 4 - C 5 0.66 11.19 0.083 22. CR ( 1) C 5 / 70. BD*( 1) C 5 - C 6 1.20 11.83 0.107 23. CR ( 1) C 6 / 41. RY*( 2) C 5 0.99 12.53 0.099 23. CR ( 1) C 6 / 42. RY*( 3) C 5 3.88 12.03 0.193 23. CR ( 1) C 6 / 52. RY*( 1) H 11 1.36 12.00 0.114 23. CR ( 1) C 6 / 53. RY*( 1) H 12 1.40 12.00 0.116 23. CR ( 1) C 6 / 59. BD*( 1) C 1 - C 6 0.66 11.19 0.083 23. CR ( 1) C 6 / 70. BD*( 1) C 5 - C 6 1.20 11.83 0.107 59. BD*( 1) C 1 - C 6 / 26. RY*( 3) C 1 0.79 1.38 0.076 59. BD*( 1) C 1 - C 6 / 45. RY*( 2) C 6 0.89 1.33 0.079 63. BD*( 2) C 2 - C 3 / 30. RY*( 3) C 2 2.20 1.08 0.101 63. BD*( 2) C 2 - C 3 / 34. RY*( 3) C 3 2.20 1.08 0.101 63. BD*( 2) C 2 - C 3 / 61. BD*( 1) C 1 - H 14 1.22 0.50 0.050 63. BD*( 2) C 2 - C 3 / 62. BD*( 1) C 2 - C 3 1.02 0.67 0.053 63. BD*( 2) C 2 - C 3 / 68. BD*( 1) C 4 - H 15 1.22 0.50 0.050 67. BD*( 1) C 4 - C 5 / 38. RY*( 3) C 4 0.79 1.38 0.076 67. BD*( 1) C 4 - C 5 / 41. RY*( 2) C 5 0.89 1.34 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98559 -0.93528 62(g),32(v),66(v),64(g) 61(g),60(g),33(v),45(v) 2. BD ( 1) C 1 - C 6 1.66995 -0.33860 63(v),67(v),72(v),64(v) 30(v),71(v) 3. BD ( 1) C 1 - H 13 1.98993 -0.69367 62(v),58(g),28(v) 4. BD ( 1) C 1 - H 14 1.97810 -0.68672 64(v),29(v),63(v),58(g) 45(v) 5. BD ( 1) C 2 - C 3 1.98087 -0.90330 58(g),65(g),60(v),69(v) 24(v),36(v),64(g),66(g) 25(v),37(v) 6. BD ( 2) C 2 - C 3 1.72097 -0.30601 59(v),67(v),68(v),61(v) 26(v),38(v) 7. BD ( 1) C 2 - H 7 1.98207 -0.67613 65(v),61(v),58(g),24(v) 32(v),62(g) 8. BD ( 1) C 3 - C 4 1.98559 -0.93522 62(g),28(v),64(v),66(g) 68(g),69(g),29(v),41(v) 9. BD ( 1) C 3 - H 8 1.98207 -0.67614 58(v),68(v),65(g),36(v) 28(v),62(g) 10. BD ( 1) C 4 - C 5 1.67008 -0.33884 63(v),59(v),74(v),66(v) 34(v),73(v) 11. BD ( 1) C 4 - H 15 1.97810 -0.68670 66(v),33(v),63(v),65(g) 41(v) 12. BD ( 1) C 4 - H 16 1.98992 -0.69366 62(v),65(g),32(v) 13. BD ( 1) C 5 - C 6 1.99410 -0.95022 71(g),73(g),72(g),74(g) 14. BD ( 1) C 5 - H 9 1.97921 -0.67860 74(v),44(v),59(v),70(g) 15. BD ( 1) C 5 - H 10 1.98487 -0.67824 73(v),44(v),70(g),59(v) 38(v),46(v) 16. BD ( 1) C 6 - H 11 1.97926 -0.67863 72(v),40(v),67(v),70(g) 17. BD ( 1) C 6 - H 12 1.98484 -0.67827 71(v),40(v),70(g),67(v) 26(v),42(v) 18. CR ( 1) C 1 1.99870 -11.02170 29(v),54(v),55(v),58(g) 28(v),59(g),31(v) 19. CR ( 1) C 2 1.99853 -10.97896 25(v),33(v),48(v),34(v) 58(g),26(v) 20. CR ( 1) C 3 1.99853 -10.97897 37(v),29(v),49(v),30(v) 65(g),38(v) 21. CR ( 1) C 4 1.99870 -11.02173 33(v),57(v),56(v),65(g) 32(v),67(g),35(v) 22. CR ( 1) C 5 1.99857 -11.01063 46(v),51(v),50(v),70(g) 45(v),67(g) 23. CR ( 1) C 6 1.99857 -11.01062 42(v),53(v),52(v),70(g) 41(v),59(g) 24. RY*( 1) C 1 0.00411 1.38585 25. RY*( 2) C 1 0.00158 0.97504 26. RY*( 3) C 1 0.00118 1.56096 27. RY*( 4) C 1 0.00009 1.61298 28. RY*( 1) C 2 0.00530 1.46035 29. RY*( 2) C 2 0.00331 1.06926 30. RY*( 3) C 2 0.00096 1.25479 31. RY*( 4) C 2 0.00019 1.69155 32. RY*( 1) C 3 0.00530 1.46038 33. RY*( 2) C 3 0.00330 1.06919 34. RY*( 3) C 3 0.00096 1.25478 35. RY*( 4) C 3 0.00019 1.69175 36. RY*( 1) C 4 0.00411 1.38567 37. RY*( 2) C 4 0.00158 0.97501 38. RY*( 3) C 4 0.00118 1.56149 39. RY*( 4) C 4 0.00008 1.61280 40. RY*( 1) C 5 0.00366 1.32107 41. RY*( 2) C 5 0.00173 1.51984 42. RY*( 3) C 5 0.00170 1.01628 43. RY*( 4) C 5 0.00020 1.62701 44. RY*( 1) C 6 0.00366 1.32110 45. RY*( 2) C 6 0.00173 1.51665 46. RY*( 3) C 6 0.00170 1.01900 47. RY*( 4) C 6 0.00020 1.62721 48. RY*( 1) H 7 0.00067 0.92874 49. RY*( 1) H 8 0.00067 0.92873 50. RY*( 1) H 9 0.00081 0.98759 51. RY*( 1) H 10 0.00085 0.98889 52. RY*( 1) H 11 0.00081 0.98760 53. RY*( 1) H 12 0.00085 0.98880 54. RY*( 1) H 13 0.00064 0.95585 55. RY*( 1) H 14 0.00089 1.04485 56. RY*( 1) H 15 0.00089 1.04483 57. RY*( 1) H 16 0.00064 0.95589 58. BD*( 1) C 1 - C 2 0.01194 0.84207 59. BD*( 1) C 1 - C 6 0.30165 0.18239 67(v),63(v),45(g),26(g) 60. BD*( 1) C 1 - H 13 0.00505 0.69249 61. BD*( 1) C 1 - H 14 0.01457 0.67753 62. BD*( 1) C 2 - C 3 0.01795 0.84997 63. BD*( 2) C 2 - C 3 0.37015 0.17695 59(v),67(v),34(g),30(g) 68(v),61(v),62(g) 64. BD*( 1) C 2 - H 7 0.01178 0.70818 65. BD*( 1) C 3 - C 4 0.01194 0.84194 66. BD*( 1) C 3 - H 8 0.01178 0.70819 67. BD*( 1) C 4 - C 5 0.30146 0.18257 59(v),63(v),41(g),38(g) 68. BD*( 1) C 4 - H 15 0.01457 0.67747 69. BD*( 1) C 4 - H 16 0.00505 0.69243 70. BD*( 1) C 5 - C 6 0.00608 0.82247 71. BD*( 1) C 5 - H 9 0.00828 0.68463 72. BD*( 1) C 5 - H 10 0.00833 0.69322 73. BD*( 1) C 6 - H 11 0.00827 0.68466 74. BD*( 1) C 6 - H 12 0.00834 0.69327 ------------------------------- Total Lewis 44.82714 ( 97.4503%) Valence non-Lewis 1.11718 ( 2.4287%) Rydberg non-Lewis 0.05568 ( 0.1210%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-281|SP|RHF|3-21G|C6H10|JS4211|05-Dec-2013|0 ||# hf/3-21g pop=(nbo,full) maxdisk=2GB geom=connectivity||JS_cyclohex ene_ts_nbo||0,1|C,0,-0.38456999,-1.41420252,0.51209609|C,0,-1.25544528 ,-0.69810809,-0.28680269|C,0,-1.254763,0.69931503,-0.28651684|C,0,-0.3 8292159,1.41427733,0.51244274|C,0,1.45613452,0.69085704,-0.25240982|C, 0,1.45598774,-0.6920052,-0.25170607|H,0,-1.84338497,-1.22157334,-1.057 76072|H,0,-1.84274229,1.22367658,-1.05682952|H,0,2.00142529,1.24123236 ,0.52877602|H,0,1.3006872,1.2403844,-1.19213896|H,0,2.00016665,-1.2416 0268,0.53077695|H,0,1.30108671,-1.24251009,-1.1909297|H,0,-0.27366395, -2.49817432,0.36989846|H,0,-0.08998488,-1.04746966,1.5072736|H,0,-0.08 897589,1.04699423,1.50764312|H,0,-0.27114828,2.49824098,0.37067029||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.5975333|RMSD=7.855e-009|Dipol e=0.2336599,0.0000631,0.0416316|Quadrupole=-3.011339,2.1714355,0.83990 34,0.0019265,2.4905954,-0.0003663|PG=C01 [X(C6H10)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 12:30:09 2013.