/usr/local/Chem-Apps/rung09_d01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_d01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe "/scratch/kji/LSF_170926/Gau-76538.inp" -scrdir="/scratch/kji/LSF_170926/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe PID= 76539. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 8-Oct-2013 ****************************************** %chk=dippsn_6311.chk %mem=16Gb %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=131072 ---------------------------------------------------------------------- #p opt b97d/gen pseudo=read geom=checkpoint guess=read pop=(nboread,sa venbo) ---------------------------------------------------------------------- 1/4=131072,14=-1,18=20,19=15,26=3,29=2,38=1/1,3; 2/4=131072,9=110,12=2,40=1/2; 3/4=131072,5=7,11=2,14=-4,16=1,17=8,25=1,30=1,71=1,74=-42,116=-2/1,2,3; 4/4=131072,5=1/1; 5/4=131072,5=2,38=6/2; 6/4=131072,7=2,8=2,9=2,10=2,28=1,40=2,73=1/1,7; 7/4=131072/1,2,3,16; 1/4=131072,14=-1,18=20,19=15,26=3/3(2); 2/4=131072,9=110/2; 99/4=131072/99; 2/4=131072,9=110/2; 3/4=131072,5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,71=1,74=-42,82=7/1,2,3; 4/4=131072,5=5,16=3,69=1/1; 5/4=131072,5=2,38=5/2; 7/4=131072/1,2,3,16; 1/4=131072,14=-1,18=20,19=15,26=3/3(-5); 2/4=131072,9=110/2; 6/4=131072,7=2,8=2,9=2,10=2,19=2,28=1,40=2,73=1/1,7; 99/4=131072,9=1/99; Leave Link 1 at Tue Oct 8 08:18:11 2013, MaxMem= 2147483648 cpu: 0.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l101.exe) ------ DippSn ------ Structure from the checkpoint file: "dippsn_6311.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Sn,0,-0.0438846736,-0.0990394819,0.0468544344 P,0,0.0026734788,0.0375986893,2.6447719787 C,0,1.8874534837,0.0674103248,2.7060485405 C,0,2.51794415,1.29233885,3.0924485836 C,0,3.9188313179,1.3424002359,3.2058429113 H,0,4.4009711307,2.2747872786,3.5021181891 C,0,4.706861422,0.2130226263,2.9600787248 H,0,5.7923142825,0.2642609862,3.071975492 C,0,4.0945507738,-0.976475295,2.5588901629 H,0,4.7080449299,-1.8552959268,2.3493571143 C,0,2.6971166456,-1.0690487996,2.4038980793 C,0,1.7090127707,2.5653745129,3.3417591296 H,0,0.7113328149,2.2625165206,3.6897702011 C,0,1.5038513942,3.3290720573,2.0138830316 H,0,2.4750565162,3.6288413359,1.5865407354 H,0,0.897350405,4.2350697413,2.1776050949 H,0,0.9836199249,2.6990013583,1.2735781636 C,0,2.2966624958,3.5000278923,4.4178273299 H,0,2.5099051176,2.9497711057,5.348095103 H,0,1.5720045813,4.2998092186,4.6416605603 H,0,3.2280022295,3.9846126687,4.0815942616 C,0,2.147981737,-2.4069313439,1.9073486722 H,0,1.0732621432,-2.3030166764,1.7365100734 C,0,2.3308231911,-3.5183763104,2.9629917109 H,0,3.4016140889,-3.6837241598,3.1688536468 H,0,1.9000151679,-4.4646785609,2.5963258825 H,0,1.8279226899,-3.2499231066,3.9020256717 C,0,2.7760355265,-2.8185443734,0.5565552258 H,0,2.6360543192,-2.0304807095,-0.2011419369 H,0,2.3002612034,-3.7436286264,0.1901688762 H,0,3.8563210532,-3.0094499142,0.6556688445 C,0,-0.373640582,-1.5120889698,3.6361553224 C,0,-1.0283638399,-2.6798260583,3.1406396619 C,0,-1.2527290296,-3.7678160203,4.0061491643 H,0,-1.7592360181,-4.6546925856,3.6228252142 C,0,-0.832254543,-3.7417870048,5.3378511906 H,0,-1.0013953486,-4.603409772,5.987409546 C,0,-0.2027773222,-2.5954904674,5.8284180456 H,0,0.12286159,-2.5603081056,6.8698711146 C,0,0.0156526484,-1.4694625166,5.0134092494 C,0,-1.5448233306,-2.8118107215,1.7133533003 H,0,-0.9850658485,-2.0935783294,1.0881772639 C,0,-3.0282564022,-2.4085350535,1.6350256728 H,0,-3.6294059419,-3.064854437,2.2856034506 H,0,-3.4035276142,-2.5024775518,0.6053571332 H,0,-3.174785885,-1.3672409174,1.9582735224 C,0,-1.3051433633,-4.1911684907,1.0666408694 H,0,-0.2509139492,-4.4944101606,1.1625652251 H,0,-1.5623617926,-4.1407755624,-0.0039003824 H,0,-1.9331615929,-4.9736854161,1.5216361887 C,0,0.672901596,-0.257512557,5.681584217 H,0,0.6820412226,0.5752339987,4.9696558557 C,0,2.1387331254,-0.5530666887,6.0656109407 H,0,2.1894482525,-1.3715890223,6.8032393651 H,0,2.600530345,0.3422450862,6.5140387513 H,0,2.7242538739,-0.8394613193,5.1807731138 C,0,-0.1393179132,0.2292135144,6.9024647531 H,0,-1.1769120715,0.4619623376,6.6144517003 H,0,0.3221945999,1.1404779691,7.3177360733 H,0,-0.1667810236,-0.5298206547,7.7009632277 P,0,-2.313449543,0.8078389834,-0.2492427672 C,0,-2.8447308333,0.7983644972,-2.0193575553 C,0,-3.2329000827,2.0323222088,-2.6254819722 C,0,-3.6780227029,2.0327283557,-3.9588916613 H,0,-3.9896075505,2.9755439878,-4.4126148146 C,0,-3.7157089437,0.8537829229,-4.7102691092 H,0,-4.0548399614,0.8722700135,-5.748415614 C,0,-3.3139260469,-0.3490548757,-4.1230313124 H,0,-3.3410632638,-1.2684506684,-4.7106420721 C,0,-2.8908917766,-0.4111950382,-2.7815876458 C,0,-3.2060170784,3.3629491828,-1.8785541439 H,0,-2.6906630397,3.1964577668,-0.9237914463 C,0,-4.6342620023,3.8530645714,-1.5574497692 H,0,-5.1992636709,4.0316610854,-2.4877905322 H,0,-4.5919671409,4.7982134524,-0.9918112271 H,0,-5.1769220293,3.1121873253,-0.9538597584 C,0,-2.403721347,4.4423027416,-2.6359531267 H,0,-1.3830118126,4.0922796461,-2.8572285747 H,0,-2.3364423633,5.3551271877,-2.0212515556 H,0,-2.8887078319,4.7132412174,-3.5878819209 C,0,-2.5147411416,-1.7907921433,-2.2362647053 H,0,-2.3655209457,-1.701603704,-1.1521923904 C,0,-3.6265858938,-2.8427583455,-2.4499330407 H,0,-4.5843295129,-2.5026583728,-2.0297418852 H,0,-3.3422632469,-3.7849542143,-1.9530647129 H,0,-3.779382015,-3.0603940238,-3.5192488854 C,0,-1.1869811317,-2.2876038017,-2.8486469075 H,0,-1.2877654009,-2.4195662685,-3.938407575 H,0,-0.902605646,-3.2579320089,-2.4069885658 H,0,-0.3719699098,-1.5694208259,-2.6656977705 C,0,-3.744765237,1.405046467,0.7680312658 C,0,-3.5862225864,2.5108222786,1.6599409727 C,0,-4.73104804,3.0551558355,2.2719120554 H,0,-4.610571808,3.9098096287,2.9397083357 C,0,-6.0072052422,2.537548868,2.0391149988 H,0,-6.8809016147,2.9873574117,2.5157795147 C,0,-6.1509432755,1.4284110395,1.2017504915 H,0,-7.1414400927,1.0032511932,1.0310505481 C,0,-5.0422834541,0.8351396626,0.5707747009 C,0,-2.2483191727,3.1701670789,2.0028636056 H,0,-1.4405710477,2.6261188739,1.4955143433 C,0,-2.2031548625,4.6433014019,1.5335687745 H,0,-2.3801381495,4.7362901677,0.4523866467 H,0,-1.216457408,5.0780392911,1.761901953 H,0,-2.9674948637,5.2406818862,2.0570450489 C,0,-1.9717204739,3.0982490951,3.5224832928 H,0,-1.0045592686,3.5746817488,3.7457760174 H,0,-1.9292583094,2.0540180203,3.8637555485 H,0,-2.7507487247,3.6308893816,4.0918621591 C,0,-5.3151790725,-0.3880082702,-0.3023275758 H,0,-4.351204114,-0.8218168995,-0.5903455834 C,0,-6.0797373317,0.0011079507,-1.5871779395 H,0,-7.0717910176,0.4057060234,-1.3254851902 H,0,-6.2287645071,-0.8844340033,-2.2262444987 H,0,-5.5352402194,0.7584105318,-2.1655102712 C,0,-6.0945599922,-1.4820164715,0.4633573997 H,0,-5.6089588404,-1.7265184292,1.418544895 H,0,-6.1457303782,-2.3976363364,-0.148496103 H,0,-7.1279530059,-1.162052571,0.6725739752 Recover connectivity data from disk. NAtoms= 119 NQM= 119 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 118 31 12 12 12 1 12 1 12 1 AtmWgt= 117.9018000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 0 0 1 0 1 0 1 AtZEff=************ -12.9400000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 1.1316000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 50.0000000 15.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 12 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 0 1 1 1 0 1 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 1 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 12 12 1 12 1 12 1 12 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 0 0 1 0 1 0 1 0 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 31 12 12 12 1 12 1 12 1 12 AtmWgt= 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 0 0 1 0 1 0 1 0 AtZEff= -12.9400000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 15.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 1 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 12 1 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 12 1 12 1 12 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 1 0 1 0 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 0 1 1 1 0 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 111 112 113 114 115 116 117 118 119 IAtWgt= 1 12 1 1 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Oct 8 08:18:12 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6019 estimate D2E/DX2 ! ! R2 R(1,61) 2.4619 estimate D2E/DX2 ! ! R3 R(2,3) 1.886 estimate D2E/DX2 ! ! R4 R(2,32) 1.8778 estimate D2E/DX2 ! ! R5 R(3,4) 1.4308 estimate D2E/DX2 ! ! R6 R(3,11) 1.4277 estimate D2E/DX2 ! ! R7 R(4,5) 1.4064 estimate D2E/DX2 ! ! R8 R(4,12) 1.5288 estimate D2E/DX2 ! ! R9 R(5,6) 1.0907 estimate D2E/DX2 ! ! R10 R(5,7) 1.3989 estimate D2E/DX2 ! ! R11 R(7,8) 1.0924 estimate D2E/DX2 ! ! R12 R(7,9) 1.3967 estimate D2E/DX2 ! ! R13 R(9,10) 1.0921 estimate D2E/DX2 ! ! R14 R(9,11) 1.409 estimate D2E/DX2 ! ! R15 R(11,22) 1.5291 estimate D2E/DX2 ! ! R16 R(12,13) 1.0992 estimate D2E/DX2 ! ! R17 R(12,14) 1.5455 estimate D2E/DX2 ! ! R18 R(12,18) 1.5417 estimate D2E/DX2 ! ! R19 R(14,15) 1.1026 estimate D2E/DX2 ! ! R20 R(14,16) 1.1025 estimate D2E/DX2 ! ! R21 R(14,17) 1.1026 estimate D2E/DX2 ! ! R22 R(18,19) 1.1017 estimate D2E/DX2 ! ! R23 R(18,20) 1.1022 estimate D2E/DX2 ! ! R24 R(18,21) 1.1024 estimate D2E/DX2 ! ! R25 R(22,23) 1.0932 estimate D2E/DX2 ! ! R26 R(22,24) 1.5437 estimate D2E/DX2 ! ! R27 R(22,28) 1.5455 estimate D2E/DX2 ! ! R28 R(24,25) 1.1029 estimate D2E/DX2 ! ! R29 R(24,26) 1.1025 estimate D2E/DX2 ! ! R30 R(24,27) 1.0985 estimate D2E/DX2 ! ! R31 R(28,29) 1.1022 estimate D2E/DX2 ! ! R32 R(28,30) 1.1029 estimate D2E/DX2 ! ! R33 R(28,31) 1.1015 estimate D2E/DX2 ! ! R34 R(32,33) 1.4275 estimate D2E/DX2 ! ! R35 R(32,40) 1.4319 estimate D2E/DX2 ! ! R36 R(33,34) 1.4083 estimate D2E/DX2 ! ! R37 R(33,41) 1.5236 estimate D2E/DX2 ! ! R38 R(34,35) 1.0909 estimate D2E/DX2 ! ! R39 R(34,36) 1.3967 estimate D2E/DX2 ! ! R40 R(36,37) 1.0922 estimate D2E/DX2 ! ! R41 R(36,38) 1.3967 estimate D2E/DX2 ! ! R42 R(38,39) 1.0917 estimate D2E/DX2 ! ! R43 R(38,40) 1.4071 estimate D2E/DX2 ! ! R44 R(40,51) 1.5321 estimate D2E/DX2 ! ! R45 R(41,42) 1.1046 estimate D2E/DX2 ! ! R46 R(41,43) 1.5393 estimate D2E/DX2 ! ! R47 R(41,47) 1.5422 estimate D2E/DX2 ! ! R48 R(43,44) 1.1024 estimate D2E/DX2 ! ! R49 R(43,45) 1.0999 estimate D2E/DX2 ! ! R50 R(43,46) 1.1001 estimate D2E/DX2 ! ! R51 R(47,48) 1.1012 estimate D2E/DX2 ! ! R52 R(47,49) 1.1022 estimate D2E/DX2 ! ! R53 R(47,50) 1.1017 estimate D2E/DX2 ! ! R54 R(51,52) 1.0956 estimate D2E/DX2 ! ! R55 R(51,53) 1.5439 estimate D2E/DX2 ! ! R56 R(51,57) 1.545 estimate D2E/DX2 ! ! R57 R(53,54) 1.103 estimate D2E/DX2 ! ! R58 R(53,55) 1.1027 estimate D2E/DX2 ! ! R59 R(53,56) 1.099 estimate D2E/DX2 ! ! R60 R(57,58) 1.1017 estimate D2E/DX2 ! ! R61 R(57,59) 1.1027 estimate D2E/DX2 ! ! R62 R(57,60) 1.102 estimate D2E/DX2 ! ! R63 R(61,62) 1.8481 estimate D2E/DX2 ! ! R64 R(61,91) 1.8548 estimate D2E/DX2 ! ! R65 R(62,63) 1.4285 estimate D2E/DX2 ! ! R66 R(62,70) 1.4304 estimate D2E/DX2 ! ! R67 R(63,64) 1.4057 estimate D2E/DX2 ! ! R68 R(63,71) 1.5262 estimate D2E/DX2 ! ! R69 R(64,65) 1.0917 estimate D2E/DX2 ! ! R70 R(64,66) 1.3985 estimate D2E/DX2 ! ! R71 R(66,67) 1.0923 estimate D2E/DX2 ! ! R72 R(66,68) 1.3975 estimate D2E/DX2 ! ! R73 R(68,69) 1.0915 estimate D2E/DX2 ! ! R74 R(68,70) 1.4079 estimate D2E/DX2 ! ! R75 R(70,81) 1.5304 estimate D2E/DX2 ! ! R76 R(71,72) 1.0977 estimate D2E/DX2 ! ! R77 R(71,73) 1.5438 estimate D2E/DX2 ! ! R78 R(71,77) 1.5435 estimate D2E/DX2 ! ! R79 R(73,74) 1.103 estimate D2E/DX2 ! ! R80 R(73,75) 1.1023 estimate D2E/DX2 ! ! R81 R(73,76) 1.099 estimate D2E/DX2 ! ! R82 R(77,78) 1.1015 estimate D2E/DX2 ! ! R83 R(77,79) 1.1026 estimate D2E/DX2 ! ! R84 R(77,80) 1.1022 estimate D2E/DX2 ! ! R85 R(81,82) 1.0979 estimate D2E/DX2 ! ! R86 R(81,83) 1.5455 estimate D2E/DX2 ! ! R87 R(81,87) 1.5443 estimate D2E/DX2 ! ! R88 R(83,84) 1.0998 estimate D2E/DX2 ! ! R89 R(83,85) 1.1025 estimate D2E/DX2 ! ! R90 R(83,86) 1.1019 estimate D2E/DX2 ! ! R91 R(87,88) 1.1023 estimate D2E/DX2 ! ! R92 R(87,89) 1.1034 estimate D2E/DX2 ! ! R93 R(87,90) 1.1016 estimate D2E/DX2 ! ! R94 R(91,92) 1.4295 estimate D2E/DX2 ! ! R95 R(91,99) 1.4308 estimate D2E/DX2 ! ! R96 R(92,93) 1.4076 estimate D2E/DX2 ! ! R97 R(92,100) 1.5305 estimate D2E/DX2 ! ! R98 R(93,94) 1.0913 estimate D2E/DX2 ! ! R99 R(93,95) 1.3967 estimate D2E/DX2 ! ! R100 R(95,96) 1.0922 estimate D2E/DX2 ! ! R101 R(95,97) 1.3971 estimate D2E/DX2 ! ! R102 R(97,98) 1.0913 estimate D2E/DX2 ! ! R103 R(97,99) 1.4069 estimate D2E/DX2 ! ! R104 R(99,110) 1.5274 estimate D2E/DX2 ! ! R105 R(100,101) 1.0981 estimate D2E/DX2 ! ! R106 R(100,102) 1.5467 estimate D2E/DX2 ! ! R107 R(100,106) 1.5463 estimate D2E/DX2 ! ! R108 R(102,103) 1.0995 estimate D2E/DX2 ! ! R109 R(102,104) 1.1021 estimate D2E/DX2 ! ! R110 R(102,105) 1.1023 estimate D2E/DX2 ! ! R111 R(106,107) 1.101 estimate D2E/DX2 ! ! R112 R(106,108) 1.0994 estimate D2E/DX2 ! ! R113 R(106,109) 1.1022 estimate D2E/DX2 ! ! R114 R(110,111) 1.0956 estimate D2E/DX2 ! ! R115 R(110,112) 1.5449 estimate D2E/DX2 ! ! R116 R(110,116) 1.5461 estimate D2E/DX2 ! ! R117 R(112,113) 1.1029 estimate D2E/DX2 ! ! R118 R(112,114) 1.1022 estimate D2E/DX2 ! ! R119 R(112,115) 1.0975 estimate D2E/DX2 ! ! R120 R(116,117) 1.0991 estimate D2E/DX2 ! ! R121 R(116,118) 1.1024 estimate D2E/DX2 ! ! R122 R(116,119) 1.1018 estimate D2E/DX2 ! ! A1 A(2,1,61) 96.7327 estimate D2E/DX2 ! ! A2 A(1,2,3) 92.9321 estimate D2E/DX2 ! ! A3 A(1,2,32) 118.6999 estimate D2E/DX2 ! ! A4 A(3,2,32) 101.3129 estimate D2E/DX2 ! ! A5 A(2,3,4) 117.5592 estimate D2E/DX2 ! ! A6 A(2,3,11) 123.1802 estimate D2E/DX2 ! ! A7 A(4,3,11) 119.2557 estimate D2E/DX2 ! ! A8 A(3,4,5) 119.4182 estimate D2E/DX2 ! ! A9 A(3,4,12) 121.5851 estimate D2E/DX2 ! ! A10 A(5,4,12) 118.9658 estimate D2E/DX2 ! ! A11 A(4,5,6) 119.516 estimate D2E/DX2 ! ! A12 A(4,5,7) 121.2136 estimate D2E/DX2 ! ! A13 A(6,5,7) 119.2664 estimate D2E/DX2 ! ! A14 A(5,7,8) 120.2568 estimate D2E/DX2 ! ! A15 A(5,7,9) 119.411 estimate D2E/DX2 ! ! A16 A(8,7,9) 120.3296 estimate D2E/DX2 ! ! A17 A(7,9,10) 119.6157 estimate D2E/DX2 ! ! A18 A(7,9,11) 121.4888 estimate D2E/DX2 ! ! A19 A(10,9,11) 118.8926 estimate D2E/DX2 ! ! A20 A(3,11,9) 119.1339 estimate D2E/DX2 ! ! A21 A(3,11,22) 124.1618 estimate D2E/DX2 ! ! A22 A(9,11,22) 116.7037 estimate D2E/DX2 ! ! A23 A(4,12,13) 107.606 estimate D2E/DX2 ! ! A24 A(4,12,14) 109.9748 estimate D2E/DX2 ! ! A25 A(4,12,18) 114.6433 estimate D2E/DX2 ! ! A26 A(13,12,14) 106.7196 estimate D2E/DX2 ! ! A27 A(13,12,18) 106.9793 estimate D2E/DX2 ! ! A28 A(14,12,18) 110.5312 estimate D2E/DX2 ! ! A29 A(12,14,15) 110.5129 estimate D2E/DX2 ! ! A30 A(12,14,16) 110.5797 estimate D2E/DX2 ! ! A31 A(12,14,17) 110.9247 estimate D2E/DX2 ! ! A32 A(15,14,16) 108.5843 estimate D2E/DX2 ! ! A33 A(15,14,17) 108.1037 estimate D2E/DX2 ! ! A34 A(16,14,17) 108.0442 estimate D2E/DX2 ! ! A35 A(12,18,19) 111.1223 estimate D2E/DX2 ! ! A36 A(12,18,20) 109.332 estimate D2E/DX2 ! ! A37 A(12,18,21) 112.0635 estimate D2E/DX2 ! ! A38 A(19,18,20) 108.5545 estimate D2E/DX2 ! ! A39 A(19,18,21) 108.2752 estimate D2E/DX2 ! ! A40 A(20,18,21) 107.3627 estimate D2E/DX2 ! ! A41 A(11,22,23) 108.7022 estimate D2E/DX2 ! ! A42 A(11,22,24) 111.4291 estimate D2E/DX2 ! ! A43 A(11,22,28) 111.7724 estimate D2E/DX2 ! ! A44 A(23,22,24) 106.9627 estimate D2E/DX2 ! ! A45 A(23,22,28) 106.7531 estimate D2E/DX2 ! ! A46 A(24,22,28) 110.9649 estimate D2E/DX2 ! ! A47 A(22,24,25) 110.5229 estimate D2E/DX2 ! ! A48 A(22,24,26) 110.1366 estimate D2E/DX2 ! ! A49 A(22,24,27) 110.7552 estimate D2E/DX2 ! ! A50 A(25,24,26) 108.227 estimate D2E/DX2 ! ! A51 A(25,24,27) 108.7573 estimate D2E/DX2 ! ! A52 A(26,24,27) 108.3702 estimate D2E/DX2 ! ! A53 A(22,28,29) 111.0277 estimate D2E/DX2 ! ! A54 A(22,28,30) 109.782 estimate D2E/DX2 ! ! A55 A(22,28,31) 111.4734 estimate D2E/DX2 ! ! A56 A(29,28,30) 108.4559 estimate D2E/DX2 ! ! A57 A(29,28,31) 108.08 estimate D2E/DX2 ! ! A58 A(30,28,31) 107.9147 estimate D2E/DX2 ! ! A59 A(2,32,33) 125.7147 estimate D2E/DX2 ! ! A60 A(2,32,40) 115.3898 estimate D2E/DX2 ! ! A61 A(33,32,40) 118.877 estimate D2E/DX2 ! ! A62 A(32,33,34) 119.4538 estimate D2E/DX2 ! ! A63 A(32,33,41) 123.4708 estimate D2E/DX2 ! ! A64 A(34,33,41) 117.0534 estimate D2E/DX2 ! ! A65 A(33,34,35) 119.0853 estimate D2E/DX2 ! ! A66 A(33,34,36) 121.5753 estimate D2E/DX2 ! ! A67 A(35,34,36) 119.3371 estimate D2E/DX2 ! ! A68 A(34,36,37) 120.378 estimate D2E/DX2 ! ! A69 A(34,36,38) 119.0668 estimate D2E/DX2 ! ! A70 A(37,36,38) 120.5533 estimate D2E/DX2 ! ! A71 A(36,38,39) 119.7301 estimate D2E/DX2 ! ! A72 A(36,38,40) 121.5532 estimate D2E/DX2 ! ! A73 A(39,38,40) 118.7145 estimate D2E/DX2 ! ! A74 A(32,40,38) 119.4131 estimate D2E/DX2 ! ! A75 A(32,40,51) 124.0336 estimate D2E/DX2 ! ! A76 A(38,40,51) 116.5531 estimate D2E/DX2 ! ! A77 A(33,41,42) 107.5846 estimate D2E/DX2 ! ! A78 A(33,41,43) 110.5887 estimate D2E/DX2 ! ! A79 A(33,41,47) 114.686 estimate D2E/DX2 ! ! A80 A(42,41,43) 106.8119 estimate D2E/DX2 ! ! A81 A(42,41,47) 105.3957 estimate D2E/DX2 ! ! A82 A(43,41,47) 111.2705 estimate D2E/DX2 ! ! A83 A(41,43,44) 109.8468 estimate D2E/DX2 ! ! A84 A(41,43,45) 110.7357 estimate D2E/DX2 ! ! A85 A(41,43,46) 111.1859 estimate D2E/DX2 ! ! A86 A(44,43,45) 108.3933 estimate D2E/DX2 ! ! A87 A(44,43,46) 108.5102 estimate D2E/DX2 ! ! A88 A(45,43,46) 108.0867 estimate D2E/DX2 ! ! A89 A(41,47,48) 111.0125 estimate D2E/DX2 ! ! A90 A(41,47,49) 109.2781 estimate D2E/DX2 ! ! A91 A(41,47,50) 111.932 estimate D2E/DX2 ! ! A92 A(48,47,49) 108.7013 estimate D2E/DX2 ! ! A93 A(48,47,50) 108.3107 estimate D2E/DX2 ! ! A94 A(49,47,50) 107.4927 estimate D2E/DX2 ! ! A95 A(40,51,52) 108.75 estimate D2E/DX2 ! ! A96 A(40,51,53) 111.368 estimate D2E/DX2 ! ! A97 A(40,51,57) 111.611 estimate D2E/DX2 ! ! A98 A(52,51,53) 107.4107 estimate D2E/DX2 ! ! A99 A(52,51,57) 106.1652 estimate D2E/DX2 ! ! A100 A(53,51,57) 111.277 estimate D2E/DX2 ! ! A101 A(51,53,54) 110.6135 estimate D2E/DX2 ! ! A102 A(51,53,55) 110.0809 estimate D2E/DX2 ! ! A103 A(51,53,56) 110.8221 estimate D2E/DX2 ! ! A104 A(54,53,55) 108.1381 estimate D2E/DX2 ! ! A105 A(54,53,56) 108.6958 estimate D2E/DX2 ! ! A106 A(55,53,56) 108.4142 estimate D2E/DX2 ! ! A107 A(51,57,58) 110.7986 estimate D2E/DX2 ! ! A108 A(51,57,59) 109.7497 estimate D2E/DX2 ! ! A109 A(51,57,60) 111.6337 estimate D2E/DX2 ! ! A110 A(58,57,59) 108.5454 estimate D2E/DX2 ! ! A111 A(58,57,60) 108.1473 estimate D2E/DX2 ! ! A112 A(59,57,60) 107.864 estimate D2E/DX2 ! ! A113 A(1,61,62) 112.2291 estimate D2E/DX2 ! ! A114 A(1,61,91) 139.8221 estimate D2E/DX2 ! ! A115 A(62,61,91) 107.7654 estimate D2E/DX2 ! ! A116 A(61,62,63) 118.6897 estimate D2E/DX2 ! ! A117 A(61,62,70) 121.5994 estimate D2E/DX2 ! ! A118 A(63,62,70) 119.7059 estimate D2E/DX2 ! ! A119 A(62,63,64) 119.2588 estimate D2E/DX2 ! ! A120 A(62,63,71) 122.7296 estimate D2E/DX2 ! ! A121 A(64,63,71) 118.0055 estimate D2E/DX2 ! ! A122 A(63,64,65) 119.0021 estimate D2E/DX2 ! ! A123 A(63,64,66) 121.1918 estimate D2E/DX2 ! ! A124 A(65,64,66) 119.8037 estimate D2E/DX2 ! ! A125 A(64,66,67) 120.3133 estimate D2E/DX2 ! ! A126 A(64,66,68) 119.4751 estimate D2E/DX2 ! ! A127 A(67,66,68) 120.2116 estimate D2E/DX2 ! ! A128 A(66,68,69) 119.4476 estimate D2E/DX2 ! ! A129 A(66,68,70) 121.6494 estimate D2E/DX2 ! ! A130 A(69,68,70) 118.8967 estimate D2E/DX2 ! ! A131 A(62,70,68) 118.6902 estimate D2E/DX2 ! ! A132 A(62,70,81) 124.3644 estimate D2E/DX2 ! ! A133 A(68,70,81) 116.9448 estimate D2E/DX2 ! ! A134 A(63,71,72) 107.5611 estimate D2E/DX2 ! ! A135 A(63,71,73) 111.2418 estimate D2E/DX2 ! ! A136 A(63,71,77) 112.253 estimate D2E/DX2 ! ! A137 A(72,71,73) 107.5537 estimate D2E/DX2 ! ! A138 A(72,71,77) 106.7889 estimate D2E/DX2 ! ! A139 A(73,71,77) 111.1588 estimate D2E/DX2 ! ! A140 A(71,73,74) 110.4793 estimate D2E/DX2 ! ! A141 A(71,73,75) 110.0877 estimate D2E/DX2 ! ! A142 A(71,73,76) 110.9194 estimate D2E/DX2 ! ! A143 A(74,73,75) 108.2784 estimate D2E/DX2 ! ! A144 A(74,73,76) 108.6312 estimate D2E/DX2 ! ! A145 A(75,73,76) 108.3706 estimate D2E/DX2 ! ! A146 A(71,77,78) 110.9791 estimate D2E/DX2 ! ! A147 A(71,77,79) 109.7001 estimate D2E/DX2 ! ! A148 A(71,77,80) 111.5304 estimate D2E/DX2 ! ! A149 A(78,77,79) 108.5744 estimate D2E/DX2 ! ! A150 A(78,77,80) 108.2017 estimate D2E/DX2 ! ! A151 A(79,77,80) 107.7494 estimate D2E/DX2 ! ! A152 A(70,81,82) 108.1802 estimate D2E/DX2 ! ! A153 A(70,81,83) 112.7999 estimate D2E/DX2 ! ! A154 A(70,81,87) 111.1022 estimate D2E/DX2 ! ! A155 A(82,81,83) 106.8329 estimate D2E/DX2 ! ! A156 A(82,81,87) 107.5072 estimate D2E/DX2 ! ! A157 A(83,81,87) 110.1664 estimate D2E/DX2 ! ! A158 A(81,83,84) 111.2964 estimate D2E/DX2 ! ! A159 A(81,83,85) 109.5041 estimate D2E/DX2 ! ! A160 A(81,83,86) 111.6152 estimate D2E/DX2 ! ! A161 A(84,83,85) 108.4624 estimate D2E/DX2 ! ! A162 A(84,83,86) 108.1254 estimate D2E/DX2 ! ! A163 A(85,83,86) 107.7177 estimate D2E/DX2 ! ! A164 A(81,87,88) 110.6054 estimate D2E/DX2 ! ! A165 A(81,87,89) 110.2295 estimate D2E/DX2 ! ! A166 A(81,87,90) 111.1322 estimate D2E/DX2 ! ! A167 A(88,87,89) 108.3002 estimate D2E/DX2 ! ! A168 A(88,87,90) 108.0515 estimate D2E/DX2 ! ! A169 A(89,87,90) 108.4316 estimate D2E/DX2 ! ! A170 A(61,91,92) 120.3776 estimate D2E/DX2 ! ! A171 A(61,91,99) 119.7316 estimate D2E/DX2 ! ! A172 A(92,91,99) 119.6505 estimate D2E/DX2 ! ! A173 A(91,92,93) 118.6981 estimate D2E/DX2 ! ! A174 A(91,92,100) 124.7516 estimate D2E/DX2 ! ! A175 A(93,92,100) 116.5489 estimate D2E/DX2 ! ! A176 A(92,93,94) 118.6269 estimate D2E/DX2 ! ! A177 A(92,93,95) 121.8263 estimate D2E/DX2 ! ! A178 A(94,93,95) 119.5453 estimate D2E/DX2 ! ! A179 A(93,95,96) 120.3679 estimate D2E/DX2 ! ! A180 A(93,95,97) 119.2161 estimate D2E/DX2 ! ! A181 A(96,95,97) 120.4119 estimate D2E/DX2 ! ! A182 A(95,97,98) 119.7617 estimate D2E/DX2 ! ! A183 A(95,97,99) 121.5002 estimate D2E/DX2 ! ! A184 A(98,97,99) 118.7375 estimate D2E/DX2 ! ! A185 A(91,99,97) 119.0011 estimate D2E/DX2 ! ! A186 A(91,99,110) 124.0421 estimate D2E/DX2 ! ! A187 A(97,99,110) 116.9548 estimate D2E/DX2 ! ! A188 A(92,100,101) 109.0301 estimate D2E/DX2 ! ! A189 A(92,100,102) 111.5834 estimate D2E/DX2 ! ! A190 A(92,100,106) 110.888 estimate D2E/DX2 ! ! A191 A(101,100,102) 108.0715 estimate D2E/DX2 ! ! A192 A(101,100,106) 107.4236 estimate D2E/DX2 ! ! A193 A(102,100,106) 109.7098 estimate D2E/DX2 ! ! A194 A(100,102,103) 111.9748 estimate D2E/DX2 ! ! A195 A(100,102,104) 109.8137 estimate D2E/DX2 ! ! A196 A(100,102,105) 110.5981 estimate D2E/DX2 ! ! A197 A(103,102,104) 108.3286 estimate D2E/DX2 ! ! A198 A(103,102,105) 108.0306 estimate D2E/DX2 ! ! A199 A(104,102,105) 107.9759 estimate D2E/DX2 ! ! A200 A(100,106,107) 109.6528 estimate D2E/DX2 ! ! A201 A(100,106,108) 110.8641 estimate D2E/DX2 ! ! A202 A(100,106,109) 111.0255 estimate D2E/DX2 ! ! A203 A(107,106,108) 108.3078 estimate D2E/DX2 ! ! A204 A(107,106,109) 107.8781 estimate D2E/DX2 ! ! A205 A(108,106,109) 109.0232 estimate D2E/DX2 ! ! A206 A(99,110,111) 108.0684 estimate D2E/DX2 ! ! A207 A(99,110,112) 111.2309 estimate D2E/DX2 ! ! A208 A(99,110,116) 111.9386 estimate D2E/DX2 ! ! A209 A(111,110,112) 108.4525 estimate D2E/DX2 ! ! A210 A(111,110,116) 107.0697 estimate D2E/DX2 ! ! A211 A(112,110,116) 109.9139 estimate D2E/DX2 ! ! A212 A(110,112,113) 109.8899 estimate D2E/DX2 ! ! A213 A(110,112,114) 110.2895 estimate D2E/DX2 ! ! A214 A(110,112,115) 111.5014 estimate D2E/DX2 ! ! A215 A(113,112,114) 108.1017 estimate D2E/DX2 ! ! A216 A(113,112,115) 108.5525 estimate D2E/DX2 ! ! A217 A(114,112,115) 108.418 estimate D2E/DX2 ! ! A218 A(110,116,117) 111.4125 estimate D2E/DX2 ! ! A219 A(110,116,118) 109.6467 estimate D2E/DX2 ! ! A220 A(110,116,119) 111.1817 estimate D2E/DX2 ! ! A221 A(117,116,118) 108.5474 estimate D2E/DX2 ! ! A222 A(117,116,119) 108.298 estimate D2E/DX2 ! ! A223 A(118,116,119) 107.64 estimate D2E/DX2 ! ! D1 D(61,1,2,3) -157.0585 estimate D2E/DX2 ! ! D2 D(61,1,2,32) 98.347 estimate D2E/DX2 ! ! D3 D(2,1,61,62) -176.2845 estimate D2E/DX2 ! ! D4 D(2,1,61,91) -2.0741 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 109.7246 estimate D2E/DX2 ! ! D6 D(1,2,3,11) -71.0852 estimate D2E/DX2 ! ! D7 D(32,2,3,4) -130.234 estimate D2E/DX2 ! ! D8 D(32,2,3,11) 48.9562 estimate D2E/DX2 ! ! D9 D(1,2,32,33) -17.8042 estimate D2E/DX2 ! ! D10 D(1,2,32,40) 163.787 estimate D2E/DX2 ! ! D11 D(3,2,32,33) -117.5337 estimate D2E/DX2 ! ! D12 D(3,2,32,40) 64.0574 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 177.3377 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -4.7065 estimate D2E/DX2 ! ! D15 D(11,3,4,5) -1.8854 estimate D2E/DX2 ! ! D16 D(11,3,4,12) 176.0704 estimate D2E/DX2 ! ! D17 D(2,3,11,9) -175.9958 estimate D2E/DX2 ! ! D18 D(2,3,11,22) 4.3042 estimate D2E/DX2 ! ! D19 D(4,3,11,9) 3.1813 estimate D2E/DX2 ! ! D20 D(4,3,11,22) -176.5187 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -179.8841 estimate D2E/DX2 ! ! D22 D(3,4,5,7) -0.6122 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 2.1063 estimate D2E/DX2 ! ! D24 D(12,4,5,7) -178.6218 estimate D2E/DX2 ! ! D25 D(3,4,12,13) 29.2031 estimate D2E/DX2 ! ! D26 D(3,4,12,14) -86.6769 estimate D2E/DX2 ! ! D27 D(3,4,12,18) 148.062 estimate D2E/DX2 ! ! D28 D(5,4,12,13) -152.8322 estimate D2E/DX2 ! ! D29 D(5,4,12,14) 91.2878 estimate D2E/DX2 ! ! D30 D(5,4,12,18) -33.9732 estimate D2E/DX2 ! ! D31 D(4,5,7,8) -178.7882 estimate D2E/DX2 ! ! D32 D(4,5,7,9) 1.7875 estimate D2E/DX2 ! ! D33 D(6,5,7,8) 0.4854 estimate D2E/DX2 ! ! D34 D(6,5,7,9) -178.9389 estimate D2E/DX2 ! ! D35 D(5,7,9,10) 178.9418 estimate D2E/DX2 ! ! D36 D(5,7,9,11) -0.4309 estimate D2E/DX2 ! ! D37 D(8,7,9,10) -0.4821 estimate D2E/DX2 ! ! D38 D(8,7,9,11) -179.8548 estimate D2E/DX2 ! ! D39 D(7,9,11,3) -2.0547 estimate D2E/DX2 ! ! D40 D(7,9,11,22) 177.6674 estimate D2E/DX2 ! ! D41 D(10,9,11,3) 178.5682 estimate D2E/DX2 ! ! D42 D(10,9,11,22) -1.7097 estimate D2E/DX2 ! ! D43 D(3,11,22,23) 5.4814 estimate D2E/DX2 ! ! D44 D(3,11,22,24) -112.1481 estimate D2E/DX2 ! ! D45 D(3,11,22,28) 123.056 estimate D2E/DX2 ! ! D46 D(9,11,22,23) -174.2253 estimate D2E/DX2 ! ! D47 D(9,11,22,24) 68.1452 estimate D2E/DX2 ! ! D48 D(9,11,22,28) -56.6506 estimate D2E/DX2 ! ! D49 D(4,12,14,15) -61.3088 estimate D2E/DX2 ! ! D50 D(4,12,14,16) 178.4295 estimate D2E/DX2 ! ! D51 D(4,12,14,17) 58.5757 estimate D2E/DX2 ! ! D52 D(13,12,14,15) -177.7461 estimate D2E/DX2 ! ! D53 D(13,12,14,16) 61.9922 estimate D2E/DX2 ! ! D54 D(13,12,14,17) -57.8616 estimate D2E/DX2 ! ! D55 D(18,12,14,15) 66.2714 estimate D2E/DX2 ! ! D56 D(18,12,14,16) -53.9903 estimate D2E/DX2 ! ! D57 D(18,12,14,17) -173.844 estimate D2E/DX2 ! ! D58 D(4,12,18,19) -51.232 estimate D2E/DX2 ! ! D59 D(4,12,18,20) -171.0362 estimate D2E/DX2 ! ! D60 D(4,12,18,21) 70.0539 estimate D2E/DX2 ! ! D61 D(13,12,18,19) 67.9784 estimate D2E/DX2 ! ! D62 D(13,12,18,20) -51.8258 estimate D2E/DX2 ! ! D63 D(13,12,18,21) -170.7357 estimate D2E/DX2 ! ! D64 D(14,12,18,19) -176.2011 estimate D2E/DX2 ! ! D65 D(14,12,18,20) 63.9947 estimate D2E/DX2 ! ! D66 D(14,12,18,21) -54.9152 estimate D2E/DX2 ! ! D67 D(11,22,24,25) -62.2285 estimate D2E/DX2 ! ! D68 D(11,22,24,26) 178.2346 estimate D2E/DX2 ! ! D69 D(11,22,24,27) 58.3716 estimate D2E/DX2 ! ! D70 D(23,22,24,25) 179.0963 estimate D2E/DX2 ! ! D71 D(23,22,24,26) 59.5594 estimate D2E/DX2 ! ! D72 D(23,22,24,27) -60.3035 estimate D2E/DX2 ! ! D73 D(28,22,24,25) 63.0183 estimate D2E/DX2 ! ! D74 D(28,22,24,26) -56.5186 estimate D2E/DX2 ! ! D75 D(28,22,24,27) -176.3816 estimate D2E/DX2 ! ! D76 D(11,22,28,29) -55.5898 estimate D2E/DX2 ! ! D77 D(11,22,28,30) -175.5034 estimate D2E/DX2 ! ! D78 D(11,22,28,31) 64.9746 estimate D2E/DX2 ! ! D79 D(23,22,28,29) 63.149 estimate D2E/DX2 ! ! D80 D(23,22,28,30) -56.7646 estimate D2E/DX2 ! ! D81 D(23,22,28,31) -176.2865 estimate D2E/DX2 ! ! D82 D(24,22,28,29) 179.3564 estimate D2E/DX2 ! ! D83 D(24,22,28,30) 59.4429 estimate D2E/DX2 ! ! D84 D(24,22,28,31) -60.0791 estimate D2E/DX2 ! ! D85 D(2,32,33,34) -179.5538 estimate D2E/DX2 ! ! D86 D(2,32,33,41) -1.3103 estimate D2E/DX2 ! ! D87 D(40,32,33,34) -1.1954 estimate D2E/DX2 ! ! D88 D(40,32,33,41) 177.0481 estimate D2E/DX2 ! ! D89 D(2,32,40,38) -178.7656 estimate D2E/DX2 ! ! D90 D(2,32,40,51) 1.072 estimate D2E/DX2 ! ! D91 D(33,32,40,38) 2.7098 estimate D2E/DX2 ! ! D92 D(33,32,40,51) -177.4526 estimate D2E/DX2 ! ! D93 D(32,33,34,35) 179.6155 estimate D2E/DX2 ! ! D94 D(32,33,34,36) -0.9435 estimate D2E/DX2 ! ! D95 D(41,33,34,35) 1.2607 estimate D2E/DX2 ! ! D96 D(41,33,34,36) -179.2983 estimate D2E/DX2 ! ! D97 D(32,33,41,42) 22.5306 estimate D2E/DX2 ! ! D98 D(32,33,41,43) -93.7751 estimate D2E/DX2 ! ! D99 D(32,33,41,47) 139.4144 estimate D2E/DX2 ! ! D100 D(34,33,41,42) -159.1868 estimate D2E/DX2 ! ! D101 D(34,33,41,43) 84.5075 estimate D2E/DX2 ! ! D102 D(34,33,41,47) -42.303 estimate D2E/DX2 ! ! D103 D(33,34,36,37) -178.9559 estimate D2E/DX2 ! ! D104 D(33,34,36,38) 1.5406 estimate D2E/DX2 ! ! D105 D(35,34,36,37) 0.4836 estimate D2E/DX2 ! ! D106 D(35,34,36,38) -179.0198 estimate D2E/DX2 ! ! D107 D(34,36,38,39) 179.4966 estimate D2E/DX2 ! ! D108 D(34,36,38,40) 0.043 estimate D2E/DX2 ! ! D109 D(37,36,38,39) -0.0059 estimate D2E/DX2 ! ! D110 D(37,36,38,40) -179.4595 estimate D2E/DX2 ! ! D111 D(36,38,40,32) -2.1692 estimate D2E/DX2 ! ! D112 D(36,38,40,51) 177.9813 estimate D2E/DX2 ! ! D113 D(39,38,40,32) 178.3718 estimate D2E/DX2 ! ! D114 D(39,38,40,51) -1.4777 estimate D2E/DX2 ! ! D115 D(32,40,51,52) 6.2781 estimate D2E/DX2 ! ! D116 D(32,40,51,53) -111.8942 estimate D2E/DX2 ! ! D117 D(32,40,51,57) 123.0677 estimate D2E/DX2 ! ! D118 D(38,40,51,52) -173.8801 estimate D2E/DX2 ! ! D119 D(38,40,51,53) 67.9476 estimate D2E/DX2 ! ! D120 D(38,40,51,57) -57.0905 estimate D2E/DX2 ! ! D121 D(33,41,43,44) -60.3346 estimate D2E/DX2 ! ! D122 D(33,41,43,45) 179.9729 estimate D2E/DX2 ! ! D123 D(33,41,43,46) 59.7903 estimate D2E/DX2 ! ! D124 D(42,41,43,44) -177.1191 estimate D2E/DX2 ! ! D125 D(42,41,43,45) 63.1884 estimate D2E/DX2 ! ! D126 D(42,41,43,46) -56.9942 estimate D2E/DX2 ! ! D127 D(47,41,43,44) 68.347 estimate D2E/DX2 ! ! D128 D(47,41,43,45) -51.3456 estimate D2E/DX2 ! ! D129 D(47,41,43,46) -171.5281 estimate D2E/DX2 ! ! D130 D(33,41,47,48) -51.1517 estimate D2E/DX2 ! ! D131 D(33,41,47,49) -171.0345 estimate D2E/DX2 ! ! D132 D(33,41,47,50) 70.011 estimate D2E/DX2 ! ! D133 D(42,41,47,48) 66.9767 estimate D2E/DX2 ! ! D134 D(42,41,47,49) -52.9061 estimate D2E/DX2 ! ! D135 D(42,41,47,50) -171.8607 estimate D2E/DX2 ! ! D136 D(43,41,47,48) -177.6114 estimate D2E/DX2 ! ! D137 D(43,41,47,49) 62.5058 estimate D2E/DX2 ! ! D138 D(43,41,47,50) -56.4488 estimate D2E/DX2 ! ! D139 D(40,51,53,54) -62.393 estimate D2E/DX2 ! ! D140 D(40,51,53,55) 178.1587 estimate D2E/DX2 ! ! D141 D(40,51,53,56) 58.2341 estimate D2E/DX2 ! ! D142 D(52,51,53,54) 178.6318 estimate D2E/DX2 ! ! D143 D(52,51,53,55) 59.1835 estimate D2E/DX2 ! ! D144 D(52,51,53,56) -60.7411 estimate D2E/DX2 ! ! D145 D(57,51,53,54) 62.8315 estimate D2E/DX2 ! ! D146 D(57,51,53,55) -56.6168 estimate D2E/DX2 ! ! D147 D(57,51,53,56) -176.5414 estimate D2E/DX2 ! ! D148 D(40,51,57,58) -56.3413 estimate D2E/DX2 ! ! D149 D(40,51,57,59) -176.2001 estimate D2E/DX2 ! ! D150 D(40,51,57,60) 64.2604 estimate D2E/DX2 ! ! D151 D(52,51,57,58) 62.0055 estimate D2E/DX2 ! ! D152 D(52,51,57,59) -57.8534 estimate D2E/DX2 ! ! D153 D(52,51,57,60) -177.3929 estimate D2E/DX2 ! ! D154 D(53,51,57,58) 178.57 estimate D2E/DX2 ! ! D155 D(53,51,57,59) 58.7112 estimate D2E/DX2 ! ! D156 D(53,51,57,60) -60.8283 estimate D2E/DX2 ! ! D157 D(1,61,62,63) -122.6503 estimate D2E/DX2 ! ! D158 D(1,61,62,70) 58.1655 estimate D2E/DX2 ! ! D159 D(91,61,62,63) 61.2684 estimate D2E/DX2 ! ! D160 D(91,61,62,70) -117.9158 estimate D2E/DX2 ! ! D161 D(1,61,91,92) 59.9504 estimate D2E/DX2 ! ! D162 D(1,61,91,99) -125.7005 estimate D2E/DX2 ! ! D163 D(62,61,91,92) -125.6768 estimate D2E/DX2 ! ! D164 D(62,61,91,99) 48.6724 estimate D2E/DX2 ! ! D165 D(61,62,63,64) -178.0711 estimate D2E/DX2 ! ! D166 D(61,62,63,71) 1.0067 estimate D2E/DX2 ! ! D167 D(70,62,63,64) 1.129 estimate D2E/DX2 ! ! D168 D(70,62,63,71) -179.7932 estimate D2E/DX2 ! ! D169 D(61,62,70,68) 179.5642 estimate D2E/DX2 ! ! D170 D(61,62,70,81) -0.1309 estimate D2E/DX2 ! ! D171 D(63,62,70,68) 0.3881 estimate D2E/DX2 ! ! D172 D(63,62,70,81) -179.3069 estimate D2E/DX2 ! ! D173 D(62,63,64,65) 178.9781 estimate D2E/DX2 ! ! D174 D(62,63,64,66) -1.5982 estimate D2E/DX2 ! ! D175 D(71,63,64,65) -0.1433 estimate D2E/DX2 ! ! D176 D(71,63,64,66) 179.2805 estimate D2E/DX2 ! ! D177 D(62,63,71,72) 9.6053 estimate D2E/DX2 ! ! D178 D(62,63,71,73) -107.938 estimate D2E/DX2 ! ! D179 D(62,63,71,77) 126.7885 estimate D2E/DX2 ! ! D180 D(64,63,71,72) -171.306 estimate D2E/DX2 ! ! D181 D(64,63,71,73) 71.1508 estimate D2E/DX2 ! ! D182 D(64,63,71,77) -54.1228 estimate D2E/DX2 ! ! D183 D(63,64,66,67) -179.3916 estimate D2E/DX2 ! ! D184 D(63,64,66,68) 0.5123 estimate D2E/DX2 ! ! D185 D(65,64,66,67) 0.0276 estimate D2E/DX2 ! ! D186 D(65,64,66,68) 179.9315 estimate D2E/DX2 ! ! D187 D(64,66,68,69) -179.8423 estimate D2E/DX2 ! ! D188 D(64,66,68,70) 1.0789 estimate D2E/DX2 ! ! D189 D(67,66,68,69) 0.0617 estimate D2E/DX2 ! ! D190 D(67,66,68,70) -179.0171 estimate D2E/DX2 ! ! D191 D(66,68,70,62) -1.5106 estimate D2E/DX2 ! ! D192 D(66,68,70,81) 178.207 estimate D2E/DX2 ! ! D193 D(69,68,70,62) 179.4056 estimate D2E/DX2 ! ! D194 D(69,68,70,81) -0.8767 estimate D2E/DX2 ! ! D195 D(62,70,81,82) 8.653 estimate D2E/DX2 ! ! D196 D(62,70,81,83) 126.6015 estimate D2E/DX2 ! ! D197 D(62,70,81,87) -109.13 estimate D2E/DX2 ! ! D198 D(68,70,81,82) -171.0469 estimate D2E/DX2 ! ! D199 D(68,70,81,83) -53.0984 estimate D2E/DX2 ! ! D200 D(68,70,81,87) 71.1701 estimate D2E/DX2 ! ! D201 D(63,71,73,74) -62.1867 estimate D2E/DX2 ! ! D202 D(63,71,73,75) 178.2714 estimate D2E/DX2 ! ! D203 D(63,71,73,76) 58.3344 estimate D2E/DX2 ! ! D204 D(72,71,73,74) -179.7344 estimate D2E/DX2 ! ! D205 D(72,71,73,75) 60.7236 estimate D2E/DX2 ! ! D206 D(72,71,73,76) -59.2134 estimate D2E/DX2 ! ! D207 D(77,71,73,74) 63.6957 estimate D2E/DX2 ! ! D208 D(77,71,73,75) -55.8462 estimate D2E/DX2 ! ! D209 D(77,71,73,76) -175.7832 estimate D2E/DX2 ! ! D210 D(63,71,77,78) -55.084 estimate D2E/DX2 ! ! D211 D(63,71,77,79) -175.0611 estimate D2E/DX2 ! ! D212 D(63,71,77,80) 65.6406 estimate D2E/DX2 ! ! D213 D(72,71,77,78) 62.5594 estimate D2E/DX2 ! ! D214 D(72,71,77,79) -57.4177 estimate D2E/DX2 ! ! D215 D(72,71,77,80) -176.716 estimate D2E/DX2 ! ! D216 D(73,71,77,78) 179.597 estimate D2E/DX2 ! ! D217 D(73,71,77,79) 59.6199 estimate D2E/DX2 ! ! D218 D(73,71,77,80) -59.6784 estimate D2E/DX2 ! ! D219 D(70,81,83,84) -54.6113 estimate D2E/DX2 ! ! D220 D(70,81,83,85) -174.5223 estimate D2E/DX2 ! ! D221 D(70,81,83,86) 66.2934 estimate D2E/DX2 ! ! D222 D(82,81,83,84) 64.125 estimate D2E/DX2 ! ! D223 D(82,81,83,85) -55.786 estimate D2E/DX2 ! ! D224 D(82,81,83,86) -174.9703 estimate D2E/DX2 ! ! D225 D(87,81,83,84) -179.392 estimate D2E/DX2 ! ! D226 D(87,81,83,85) 60.6969 estimate D2E/DX2 ! ! D227 D(87,81,83,86) -58.4874 estimate D2E/DX2 ! ! D228 D(70,81,87,88) -63.2154 estimate D2E/DX2 ! ! D229 D(70,81,87,89) 177.0447 estimate D2E/DX2 ! ! D230 D(70,81,87,90) 56.8005 estimate D2E/DX2 ! ! D231 D(82,81,87,88) 178.5939 estimate D2E/DX2 ! ! D232 D(82,81,87,89) 58.854 estimate D2E/DX2 ! ! D233 D(82,81,87,90) -61.3903 estimate D2E/DX2 ! ! D234 D(83,81,87,88) 62.533 estimate D2E/DX2 ! ! D235 D(83,81,87,89) -57.2069 estimate D2E/DX2 ! ! D236 D(83,81,87,90) -177.4511 estimate D2E/DX2 ! ! D237 D(61,91,92,93) 171.157 estimate D2E/DX2 ! ! D238 D(61,91,92,100) -8.3862 estimate D2E/DX2 ! ! D239 D(99,91,92,93) -3.1967 estimate D2E/DX2 ! ! D240 D(99,91,92,100) 177.2601 estimate D2E/DX2 ! ! D241 D(61,91,99,97) -170.6825 estimate D2E/DX2 ! ! D242 D(61,91,99,110) 8.7759 estimate D2E/DX2 ! ! D243 D(92,91,99,97) 3.708 estimate D2E/DX2 ! ! D244 D(92,91,99,110) -176.8336 estimate D2E/DX2 ! ! D245 D(91,92,93,94) -178.9986 estimate D2E/DX2 ! ! D246 D(91,92,93,95) 0.5454 estimate D2E/DX2 ! ! D247 D(100,92,93,94) 0.5819 estimate D2E/DX2 ! ! D248 D(100,92,93,95) -179.8742 estimate D2E/DX2 ! ! D249 D(91,92,100,101) -2.7892 estimate D2E/DX2 ! ! D250 D(91,92,100,102) 116.5071 estimate D2E/DX2 ! ! D251 D(91,92,100,106) -120.866 estimate D2E/DX2 ! ! D252 D(93,92,100,101) 177.6587 estimate D2E/DX2 ! ! D253 D(93,92,100,102) -63.045 estimate D2E/DX2 ! ! D254 D(93,92,100,106) 59.5819 estimate D2E/DX2 ! ! D255 D(92,93,95,96) -179.1398 estimate D2E/DX2 ! ! D256 D(92,93,95,97) 1.5926 estimate D2E/DX2 ! ! D257 D(94,93,95,96) 0.4 estimate D2E/DX2 ! ! D258 D(94,93,95,97) -178.8676 estimate D2E/DX2 ! ! D259 D(93,95,97,98) 178.6636 estimate D2E/DX2 ! ! D260 D(93,95,97,99) -1.0595 estimate D2E/DX2 ! ! D261 D(96,95,97,98) -0.6037 estimate D2E/DX2 ! ! D262 D(96,95,97,99) 179.6732 estimate D2E/DX2 ! ! D263 D(95,97,99,91) -1.5824 estimate D2E/DX2 ! ! D264 D(95,97,99,110) 178.9211 estimate D2E/DX2 ! ! D265 D(98,97,99,91) 178.6918 estimate D2E/DX2 ! ! D266 D(98,97,99,110) -0.8047 estimate D2E/DX2 ! ! D267 D(91,99,110,111) 9.24 estimate D2E/DX2 ! ! D268 D(91,99,110,112) -109.7018 estimate D2E/DX2 ! ! D269 D(91,99,110,116) 126.9028 estimate D2E/DX2 ! ! D270 D(97,99,110,111) -171.2915 estimate D2E/DX2 ! ! D271 D(97,99,110,112) 69.7668 estimate D2E/DX2 ! ! D272 D(97,99,110,116) -53.6287 estimate D2E/DX2 ! ! D273 D(92,100,102,103) -57.5841 estimate D2E/DX2 ! ! D274 D(92,100,102,104) -177.9702 estimate D2E/DX2 ! ! D275 D(92,100,102,105) 62.9616 estimate D2E/DX2 ! ! D276 D(101,100,102,103) 62.279 estimate D2E/DX2 ! ! D277 D(101,100,102,104) -58.107 estimate D2E/DX2 ! ! D278 D(101,100,102,105) -177.1753 estimate D2E/DX2 ! ! D279 D(106,100,102,103) 179.1169 estimate D2E/DX2 ! ! D280 D(106,100,102,104) 58.7309 estimate D2E/DX2 ! ! D281 D(106,100,102,105) -60.3374 estimate D2E/DX2 ! ! D282 D(92,100,106,107) 179.8188 estimate D2E/DX2 ! ! D283 D(92,100,106,108) 60.276 estimate D2E/DX2 ! ! D284 D(92,100,106,109) -61.0702 estimate D2E/DX2 ! ! D285 D(101,100,106,107) 60.7702 estimate D2E/DX2 ! ! D286 D(101,100,106,108) -58.7726 estimate D2E/DX2 ! ! D287 D(101,100,106,109) 179.8812 estimate D2E/DX2 ! ! D288 D(102,100,106,107) -56.474 estimate D2E/DX2 ! ! D289 D(102,100,106,108) -176.0168 estimate D2E/DX2 ! ! D290 D(102,100,106,109) 62.637 estimate D2E/DX2 ! ! D291 D(99,110,112,113) -63.4413 estimate D2E/DX2 ! ! D292 D(99,110,112,114) 177.4788 estimate D2E/DX2 ! ! D293 D(99,110,112,115) 56.9691 estimate D2E/DX2 ! ! D294 D(111,110,112,113) 177.8472 estimate D2E/DX2 ! ! D295 D(111,110,112,114) 58.7673 estimate D2E/DX2 ! ! D296 D(111,110,112,115) -61.7424 estimate D2E/DX2 ! ! D297 D(116,110,112,113) 61.1033 estimate D2E/DX2 ! ! D298 D(116,110,112,114) -57.9766 estimate D2E/DX2 ! ! D299 D(116,110,112,115) -178.4863 estimate D2E/DX2 ! ! D300 D(99,110,116,117) -51.8039 estimate D2E/DX2 ! ! D301 D(99,110,116,118) -171.9886 estimate D2E/DX2 ! ! D302 D(99,110,116,119) 69.1022 estimate D2E/DX2 ! ! D303 D(111,110,116,117) 66.4547 estimate D2E/DX2 ! ! D304 D(111,110,116,118) -53.7301 estimate D2E/DX2 ! ! D305 D(111,110,116,119) -172.6393 estimate D2E/DX2 ! ! D306 D(112,110,116,117) -175.9386 estimate D2E/DX2 ! ! D307 D(112,110,116,118) 63.8766 estimate D2E/DX2 ! ! D308 D(112,110,116,119) -55.0326 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 663 maximum allowed number of steps= 714. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 08:18:12 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.58D-15 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 50 0 0.113560 -0.528933 -1.509638 2 15 0 1.866972 0.386238 0.180930 3 6 0 3.226897 0.464597 -1.123487 4 6 0 3.654175 1.759365 -1.557404 5 6 0 4.704401 1.864683 -2.486803 6 1 0 5.032653 2.850918 -2.817218 7 6 0 5.347844 0.727112 -2.985600 8 1 0 6.174987 0.827838 -3.692030 9 6 0 4.915380 -0.538043 -2.581695 10 1 0 5.403945 -1.428755 -2.982370 11 6 0 3.849135 -0.696383 -1.674245 12 6 0 2.965988 3.034594 -1.070234 13 1 0 2.567452 2.834303 -0.065619 14 6 0 1.754022 3.358335 -1.972959 15 1 0 2.081154 3.531295 -3.011609 16 1 0 1.233353 4.261242 -1.613597 17 1 0 1.031356 2.525611 -1.975531 18 6 0 3.893660 4.260121 -0.950484 19 1 0 4.795045 4.019956 -0.364412 20 1 0 3.354415 5.077954 -0.445267 21 1 0 4.212454 4.636084 -1.936532 22 6 0 3.430307 -2.130709 -1.349699 23 1 0 2.535940 -2.101153 -0.721814 24 6 0 4.521557 -2.868470 -0.544711 25 1 0 5.450646 -2.946079 -1.133848 26 1 0 4.185085 -3.888359 -0.295432 27 1 0 4.740411 -2.337532 0.391755 28 6 0 3.054174 -2.920306 -2.623897 29 1 0 2.266958 -2.400151 -3.193522 30 1 0 2.681480 -3.920636 -2.346732 31 1 0 3.923740 -3.054340 -3.286600 32 6 0 2.620663 -0.797986 1.428145 33 6 0 2.089866 -2.071578 1.794243 34 6 0 2.761291 -2.851164 2.755805 35 1 0 2.346939 -3.820699 3.035719 36 6 0 3.948922 -2.417380 3.349328 37 1 0 4.462471 -3.045451 4.080575 38 6 0 4.463471 -1.166141 3.002150 39 1 0 5.386662 -0.812821 3.465601 40 6 0 3.813332 -0.335152 2.071200 41 6 0 0.794221 -2.636813 1.225816 42 1 0 0.604162 -2.131547 0.262169 43 6 0 -0.392770 -2.300798 2.146406 44 1 0 -0.228671 -2.740071 3.144153 45 1 0 -1.329649 -2.707399 1.737989 46 1 0 -0.512993 -1.213099 2.259148 47 6 0 0.838198 -4.142839 0.896780 48 1 0 1.712656 -4.385350 0.273028 49 1 0 -0.075815 -4.422225 0.347887 50 1 0 0.880036 -4.761887 1.807158 51 6 0 4.452330 1.032741 1.810802 52 1 0 3.790741 1.611792 1.157050 53 6 0 5.808724 0.891385 1.087128 54 1 0 6.526517 0.334649 1.712799 55 1 0 6.233625 1.887866 0.881182 56 1 0 5.688557 0.361082 0.132071 57 6 0 4.594413 1.851651 3.113242 58 1 0 3.618062 1.969266 3.609861 59 1 0 4.993157 2.853325 2.881944 60 1 0 5.284839 1.368689 3.823556 61 15 0 -1.886758 0.208276 -0.278265 62 6 0 -3.451624 -0.343907 -1.091864 63 6 0 -4.411853 0.642890 -1.472529 64 6 0 -5.623936 0.233377 -2.054996 65 1 0 -6.361824 0.989933 -2.328854 66 6 0 -5.890816 -1.117832 -2.297708 67 1 0 -6.833384 -1.419220 -2.760127 68 6 0 -4.940775 -2.080439 -1.945705 69 1 0 -5.148431 -3.134635 -2.137698 70 6 0 -3.724868 -1.727715 -1.329714 71 6 0 -4.189818 2.137161 -1.255625 72 1 0 -3.146133 2.275241 -0.944924 73 6 0 -5.088311 2.677438 -0.122481 74 1 0 -6.153176 2.557440 -0.383863 75 1 0 -4.890626 3.749803 0.038751 76 1 0 -4.895670 2.144356 0.819014 77 6 0 -4.380014 2.950790 -2.553381 78 1 0 -3.732420 2.567383 -3.357712 79 1 0 -4.124383 4.007569 -2.370341 80 1 0 -5.424019 2.913632 -2.904752 81 6 0 -2.781198 -2.871891 -0.952215 82 1 0 -1.965522 -2.457172 -0.345491 83 6 0 -3.469553 -3.957682 -0.094480 84 1 0 -3.936520 -3.522644 0.801167 85 1 0 -2.721888 -4.701079 0.227713 86 1 0 -4.248792 -4.490445 -0.662899 87 6 0 -2.148233 -3.508145 -2.208924 88 1 0 -2.924027 -3.964546 -2.845314 89 1 0 -1.431401 -4.295021 -1.918328 90 1 0 -1.613950 -2.754745 -2.809282 91 6 0 -2.342231 1.060713 1.304790 92 6 0 -1.879098 2.386610 1.571028 93 6 0 -2.394434 3.071092 2.687875 94 1 0 -2.052465 4.089335 2.880583 95 6 0 -3.331884 2.486143 3.542107 96 1 0 -3.726448 3.044205 4.394027 97 6 0 -3.747073 1.173752 3.302787 98 1 0 -4.462659 0.700434 3.977242 99 6 0 -3.258931 0.436282 2.208674 100 6 0 -0.855986 3.140936 0.718648 101 1 0 -0.507205 2.482681 -0.088137 102 6 0 -1.473256 4.404250 0.074119 103 1 0 -2.347642 4.163593 -0.547540 104 1 0 -0.723648 4.904029 -0.560713 105 1 0 -1.792683 5.118933 0.850199 106 6 0 0.379285 3.535676 1.560792 107 1 0 1.102344 4.073352 0.928069 108 1 0 0.875015 2.644018 1.970533 109 1 0 0.095096 4.202258 2.391267 110 6 0 -3.763292 -0.997727 2.059988 111 1 0 -3.181673 -1.482090 1.267837 112 6 0 -5.255028 -1.027388 1.659182 113 1 0 -5.867545 -0.579283 2.459418 114 1 0 -5.590730 -2.066880 1.512342 115 1 0 -5.433058 -0.470996 0.730104 116 6 0 -3.548088 -1.822441 3.349986 117 1 0 -2.507423 -1.759090 3.697803 118 1 0 -3.789840 -2.880756 3.157977 119 1 0 -4.205944 -1.471539 4.161247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0745815 0.0416840 0.0389441 Leave Link 202 at Tue Oct 8 08:18:12 2013, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 lanl2dz **** Centers: 3 4 5 7 9 11 12 14 18 22 Centers: 24 28 32 33 34 36 38 40 41 43 Centers: 47 51 53 57 62 63 64 66 68 70 Centers: 71 73 77 81 83 87 91 92 93 95 Centers: 97 99 100 102 106 110 112 116 6 8 Centers: 10 13 15 16 17 19 20 21 23 25 Centers: 26 27 29 30 31 35 37 39 42 44 Centers: 45 46 48 49 50 52 54 55 56 58 Centers: 59 60 65 67 69 72 74 75 76 78 Centers: 79 80 82 84 85 86 88 89 90 94 Centers: 96 98 101 103 104 105 107 108 109 111 Centers: 113 114 115 117 118 119 2 61 6-311g(2d,p) **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 50 4 F and up 0 0.2169021 -0.06653800 0.00000000 1 33.3097182 -29.74694160 0.00000000 2 9.8846832 -61.83072780 0.00000000 2 2.5019593 -18.94106340 0.00000000 2 0.7833323 -2.23849820 0.00000000 S - F 0 155.6062293 2.94827770 0.00000000 1 56.5145464 63.76147180 0.00000000 2 22.6583648 230.52767880 0.00000000 2 6.5837080 85.07133140 0.00000000 2 1.5947702 28.82156440 0.00000000 P - F 0 40.4666705 2.69419460 0.00000000 1 13.6218440 44.82710790 0.00000000 2 4.1092688 57.62233700 0.00000000 2 1.5046137 -44.68533120 0.00000000 2 1.3646762 57.13518150 0.00000000 D - F 0 60.1915052 3.02592970 0.00000000 1 20.4961142 39.53410710 0.00000000 2 8.4438328 68.46865040 0.00000000 2 2.6103790 29.11237640 0.00000000 2 0.6501317 5.84285770 0.00000000 2 15 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 15 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 6 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 6 No pseudopotential on this center. 100 6 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 1 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 6 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 6 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 6 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7900.3395323521 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3384856725 Hartrees. Nuclear repulsion after empirical dispersion term = 7900.0010466796 Hartrees. Leave Link 301 at Tue Oct 8 08:18:12 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125199 LenP2D= 259408. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.20D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1449 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 08:18:25 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 08:18:25 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 08:18:37 2013, MaxMem= 2147483648 cpu: 92.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.19512262643 DIIS: error= 1.22D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.19512262643 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-01 BMatP= 8.19D-01 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 GapD= 0.062 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.45D-03 MaxDP=1.34D-01 OVMax= 3.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.49D-04 CP: 9.78D-01 E= -2555.25105738353 Delta-E= -0.055934757100 Rises=F Damp=T DIIS: error= 9.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.25105738353 IErMin= 2 ErrMin= 9.20D-03 ErrMax= 9.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-01 BMatP= 8.19D-01 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.20D-02 Coeff-Com: -0.296D+01 0.396D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.269D+01 0.369D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=1.00D-01 DE=-5.59D-02 OVMax= 1.60D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.46D-04 CP: 9.13D-01 3.00D+00 E= -2555.41839128113 Delta-E= -0.167333897603 Rises=F Damp=F DIIS: error= 8.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2555.41839128113 IErMin= 3 ErrMin= 8.91D-04 ErrMax= 8.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 4.59D-01 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.91D-03 Coeff-Com: -0.116D+01 0.155D+01 0.612D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.154D+01 0.616D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.46D-05 MaxDP=7.53D-03 DE=-1.67D-01 OVMax= 2.42D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 5.46D-05 CP: 9.13D-01 3.00D+00 1.01D+00 E= -2555.41784168899 Delta-E= 0.000549592143 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2555.41839128113 IErMin= 3 ErrMin= 8.91D-04 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.47D-03 IDIUse=3 WtCom= 2.23D-01 WtEn= 7.77D-01 Coeff-Com: -0.513D+00 0.682D+00 0.483D+00 0.348D+00 Coeff-En: 0.000D+00 0.000D+00 0.558D+00 0.442D+00 Coeff: -0.115D+00 0.152D+00 0.541D+00 0.421D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=6.58D-03 DE= 5.50D-04 OVMax= 2.51D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 9.13D-01 3.00D+00 1.01D+00 5.01D-01 E= -2555.41934314938 Delta-E= -0.001501460394 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41934314938 IErMin= 5 ErrMin= 4.49D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-04 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 EnCoef did 6 forward-backward iterations Coeff-Com: -0.233D+00 0.310D+00 0.349D+00 0.299D+00 0.276D+00 Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.249D+00 0.550D+00 Coeff: -0.232D+00 0.308D+00 0.348D+00 0.298D+00 0.277D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=5.34D-03 DE=-1.50D-03 OVMax= 1.33D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 6.97D-06 CP: 9.13D-01 3.00D+00 1.01D+00 5.23D-01 2.28D-01 E= -2555.41982827528 Delta-E= -0.000485125904 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41982827528 IErMin= 6 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 4.30D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.850D-01 0.113D+00 0.176D+00 0.162D+00 0.222D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.951D-01 0.905D+00 Coeff: -0.849D-01 0.113D+00 0.175D+00 0.162D+00 0.222D+00 0.413D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.69D-03 DE=-4.85D-04 OVMax= 4.12D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 9.13D-01 3.00D+00 1.01D+00 5.12D-01 3.54D-01 CP: 2.66D-01 E= -2555.41985768757 Delta-E= -0.000029412286 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.41985768757 IErMin= 7 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 3.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.271D-01 0.747D-01 0.751D-01 0.137D+00 0.356D+00 Coeff-Com: 0.351D+00 Coeff: -0.205D-01 0.271D-01 0.747D-01 0.751D-01 0.137D+00 0.356D+00 Coeff: 0.351D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=3.56D-04 DE=-2.94D-05 OVMax= 1.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 9.13D-01 3.00D+00 1.01D+00 5.17D-01 3.47D-01 CP: 4.76D-01 3.15D-01 E= -2555.41986811561 Delta-E= -0.000010428037 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.41986811561 IErMin= 8 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-07 BMatP= 9.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.144D-02 0.262D-01 0.286D-01 0.658D-01 0.191D+00 Coeff-Com: 0.260D+00 0.428D+00 Coeff: -0.114D-02 0.144D-02 0.262D-01 0.286D-01 0.658D-01 0.191D+00 Coeff: 0.260D+00 0.428D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=1.36D-04 DE=-1.04D-05 OVMax= 3.06D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 9.13D-01 3.00D+00 1.01D+00 5.16D-01 3.48D-01 CP: 4.68D-01 4.10D-01 5.12D-01 E= -2555.41986901836 Delta-E= -0.000000902755 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.41986901836 IErMin= 9 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 7.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-03-0.101D-02 0.817D-02 0.947D-02 0.248D-01 0.769D-01 Coeff-Com: 0.118D+00 0.234D+00 0.529D+00 Coeff: 0.735D-03-0.101D-02 0.817D-02 0.947D-02 0.248D-01 0.769D-01 Coeff: 0.118D+00 0.234D+00 0.529D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.78D-05 DE=-9.03D-07 OVMax= 6.23D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 9.13D-01 3.00D+00 1.01D+00 5.16D-01 3.51D-01 CP: 4.70D-01 4.06D-01 5.15D-01 6.48D-01 E= -2555.41986903570 Delta-E= -0.000000017340 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2555.41986903570 IErMin=10 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 2.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-03-0.916D-03 0.183D-02 0.239D-02 0.744D-02 0.261D-01 Coeff-Com: 0.453D-01 0.103D+00 0.397D+00 0.416D+00 Coeff: 0.682D-03-0.916D-03 0.183D-02 0.239D-02 0.744D-02 0.261D-01 Coeff: 0.453D-01 0.103D+00 0.397D+00 0.416D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=9.07D-06 DE=-1.73D-08 OVMax= 3.85D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 9.13D-01 3.00D+00 1.01D+00 5.16D-01 3.50D-01 CP: 4.70D-01 4.12D-01 5.20D-01 6.98D-01 4.58D-01 E= -2555.41986904742 Delta-E= -0.000000011720 Rises=F Damp=F DIIS: error= 7.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2555.41986904742 IErMin=11 ErrMin= 7.14D-07 ErrMax= 7.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.476D-03-0.372D-04 0.130D-03 0.111D-02 0.595D-02 Coeff-Com: 0.123D-01 0.335D-01 0.186D+00 0.283D+00 0.478D+00 Coeff: 0.357D-03-0.476D-03-0.372D-04 0.130D-03 0.111D-02 0.595D-02 Coeff: 0.123D-01 0.335D-01 0.186D+00 0.283D+00 0.478D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=2.85D-06 DE=-1.17D-08 OVMax= 1.28D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 9.13D-01 3.00D+00 1.01D+00 5.16D-01 3.50D-01 CP: 4.70D-01 4.12D-01 5.28D-01 7.06D-01 5.08D-01 CP: 5.31D-01 E= -2555.41986904911 Delta-E= -0.000000001690 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2555.41986904911 IErMin=12 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.253D-03-0.180D-03-0.115D-03 0.157D-03 0.199D-02 Coeff-Com: 0.478D-02 0.148D-01 0.941D-01 0.155D+00 0.318D+00 0.411D+00 Coeff: 0.190D-03-0.253D-03-0.180D-03-0.115D-03 0.157D-03 0.199D-02 Coeff: 0.478D-02 0.148D-01 0.941D-01 0.155D+00 0.318D+00 0.411D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.98D-06 DE=-1.69D-09 OVMax= 5.52D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.73D-09 CP: 9.13D-01 3.00D+00 1.01D+00 5.16D-01 3.50D-01 CP: 4.70D-01 4.12D-01 5.26D-01 7.13D-01 5.19D-01 CP: 5.76D-01 4.97D-01 E= -2555.41986904935 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2555.41986904935 IErMin=13 ErrMin= 7.28D-08 ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-04-0.126D-03-0.112D-03-0.834D-04 0.962D-05 0.799D-03 Coeff-Com: 0.206D-02 0.677D-02 0.457D-01 0.779D-01 0.170D+00 0.287D+00 Coeff-Com: 0.410D+00 Coeff: 0.947D-04-0.126D-03-0.112D-03-0.834D-04 0.962D-05 0.799D-03 Coeff: 0.206D-02 0.677D-02 0.457D-01 0.779D-01 0.170D+00 0.287D+00 Coeff: 0.410D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=4.09D-07 DE=-2.42D-10 OVMax= 1.48D-06 SCF Done: E(RB97D) = -2555.41986905 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0048 KE= 2.543256045533D+03 PE=-2.176646376592D+04 EE= 8.767786804663D+03 Leave Link 502 at Tue Oct 8 08:40:30 2013, MaxMem= 2147483648 cpu: 10487.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25947 -76.24228 -9.92291 -9.91942 -9.91579 Alpha occ. eigenvalues -- -9.91441 -9.91423 -9.91357 -9.91283 -9.91281 Alpha occ. eigenvalues -- -9.91088 -9.90851 -9.90851 -9.90667 -9.90634 Alpha occ. eigenvalues -- -9.90605 -9.90587 -9.90496 -9.90426 -9.90394 Alpha occ. eigenvalues -- -9.90287 -9.90284 -9.90186 -9.89976 -9.89910 Alpha occ. eigenvalues -- -9.89907 -9.89829 -9.89793 -9.89650 -9.89592 Alpha occ. eigenvalues -- -9.89465 -9.89392 -9.89369 -9.89265 -9.89243 Alpha occ. eigenvalues -- -9.89217 -9.89217 -9.88889 -9.88852 -9.88848 Alpha occ. eigenvalues -- -9.88830 -9.88804 -9.88793 -9.88666 -9.88338 Alpha occ. eigenvalues -- -9.88329 -9.88283 -9.88216 -9.87974 -9.87795 Alpha occ. eigenvalues -- -6.33384 -6.31572 -4.55816 -4.55638 -4.55438 Alpha occ. eigenvalues -- -4.54051 -4.53883 -4.53517 -0.78896 -0.78318 Alpha occ. eigenvalues -- -0.78241 -0.77651 -0.74185 -0.73873 -0.73811 Alpha occ. eigenvalues -- -0.73480 -0.71625 -0.71270 -0.71148 -0.70987 Alpha occ. eigenvalues -- -0.68294 -0.67411 -0.66725 -0.65985 -0.65500 Alpha occ. eigenvalues -- -0.65296 -0.64935 -0.64855 -0.62170 -0.62059 Alpha occ. eigenvalues -- -0.61590 -0.61369 -0.61232 -0.61199 -0.61091 Alpha occ. eigenvalues -- -0.60782 -0.58264 -0.57154 -0.56800 -0.56444 Alpha occ. eigenvalues -- -0.56326 -0.55886 -0.54689 -0.54069 -0.53502 Alpha occ. eigenvalues -- -0.53171 -0.52386 -0.51832 -0.49987 -0.48825 Alpha occ. eigenvalues -- -0.48288 -0.48029 -0.47885 -0.47672 -0.45168 Alpha occ. eigenvalues -- -0.44881 -0.44401 -0.43715 -0.43158 -0.42981 Alpha occ. eigenvalues -- -0.42725 -0.42187 -0.40621 -0.40458 -0.39973 Alpha occ. eigenvalues -- -0.39795 -0.39558 -0.39152 -0.39039 -0.38966 Alpha occ. eigenvalues -- -0.38939 -0.38650 -0.38582 -0.38395 -0.38152 Alpha occ. eigenvalues -- -0.37878 -0.37713 -0.37334 -0.37249 -0.37026 Alpha occ. eigenvalues -- -0.36630 -0.36597 -0.36481 -0.36148 -0.35967 Alpha occ. eigenvalues -- -0.35865 -0.35671 -0.35557 -0.35252 -0.34825 Alpha occ. eigenvalues -- -0.34545 -0.34314 -0.34140 -0.34041 -0.33987 Alpha occ. eigenvalues -- -0.33742 -0.33695 -0.33537 -0.33343 -0.33301 Alpha occ. eigenvalues -- -0.33049 -0.32748 -0.32440 -0.32222 -0.31843 Alpha occ. eigenvalues -- -0.31637 -0.31494 -0.31377 -0.31026 -0.30879 Alpha occ. eigenvalues -- -0.30780 -0.30329 -0.30250 -0.30038 -0.29926 Alpha occ. eigenvalues -- -0.29803 -0.29725 -0.29418 -0.29384 -0.29278 Alpha occ. eigenvalues -- -0.29107 -0.29027 -0.28745 -0.28415 -0.28342 Alpha occ. eigenvalues -- -0.28085 -0.27858 -0.27767 -0.27550 -0.27506 Alpha occ. eigenvalues -- -0.27232 -0.27150 -0.26663 -0.25494 -0.23777 Alpha occ. eigenvalues -- -0.22547 -0.21779 -0.21193 -0.20961 -0.20952 Alpha occ. eigenvalues -- -0.20664 -0.20473 -0.20356 -0.16971 -0.15836 Alpha virt. eigenvalues -- -0.09535 -0.05410 -0.04794 -0.04433 -0.03887 Alpha virt. eigenvalues -- -0.03476 -0.03292 -0.03078 -0.02656 -0.02087 Alpha virt. eigenvalues -- -0.01076 0.01293 0.01820 0.02105 0.02634 Alpha virt. eigenvalues -- 0.03225 0.03498 0.03684 0.03871 0.04387 Alpha virt. eigenvalues -- 0.04676 0.04867 0.05189 0.05443 0.05566 Alpha virt. eigenvalues -- 0.06118 0.06457 0.06646 0.06756 0.06918 Alpha virt. eigenvalues -- 0.07175 0.07424 0.07623 0.07834 0.07979 Alpha virt. eigenvalues -- 0.08184 0.08214 0.08559 0.08609 0.08716 Alpha virt. eigenvalues -- 0.08966 0.09409 0.09444 0.09697 0.10094 Alpha virt. eigenvalues -- 0.10158 0.10225 0.10303 0.10745 0.10967 Alpha virt. eigenvalues -- 0.10981 0.11319 0.11477 0.11657 0.11858 Alpha virt. eigenvalues -- 0.11967 0.12077 0.12456 0.12588 0.12696 Alpha virt. eigenvalues -- 0.13001 0.13156 0.13359 0.13467 0.13793 Alpha virt. eigenvalues -- 0.13875 0.13927 0.14019 0.14227 0.14294 Alpha virt. eigenvalues -- 0.14549 0.14655 0.14848 0.14979 0.15091 Alpha virt. eigenvalues -- 0.15297 0.15371 0.15652 0.15811 0.16036 Alpha virt. eigenvalues -- 0.16248 0.16323 0.16501 0.16688 0.16954 Alpha virt. eigenvalues -- 0.17045 0.17133 0.17418 0.17487 0.18081 Alpha virt. eigenvalues -- 0.18213 0.18345 0.18664 0.19105 0.19524 Alpha virt. eigenvalues -- 0.19742 0.19884 0.20529 0.20629 0.20753 Alpha virt. eigenvalues -- 0.20948 0.21259 0.21343 0.21610 0.21791 Alpha virt. eigenvalues -- 0.22007 0.22076 0.22254 0.22314 0.22442 Alpha virt. eigenvalues -- 0.22687 0.23080 0.23090 0.23409 0.23727 Alpha virt. eigenvalues -- 0.23874 0.24011 0.24145 0.24346 0.24412 Alpha virt. eigenvalues -- 0.24508 0.24685 0.25211 0.25336 0.25579 Alpha virt. eigenvalues -- 0.25748 0.25976 0.26090 0.26721 0.26931 Alpha virt. eigenvalues -- 0.26969 0.27708 0.27739 0.28306 0.28374 Alpha virt. eigenvalues -- 0.28552 0.28707 0.28986 0.29107 0.29385 Alpha virt. eigenvalues -- 0.29817 0.29886 0.30226 0.30480 0.30583 Alpha virt. eigenvalues -- 0.30947 0.31259 0.31504 0.31588 0.31856 Alpha virt. eigenvalues -- 0.31913 0.32461 0.32559 0.32684 0.32960 Alpha virt. eigenvalues -- 0.33108 0.33299 0.33683 0.33823 0.33947 Alpha virt. eigenvalues -- 0.34200 0.34476 0.34776 0.35119 0.35263 Alpha virt. eigenvalues -- 0.35474 0.35857 0.35926 0.36113 0.36523 Alpha virt. eigenvalues -- 0.36805 0.36995 0.37273 0.37450 0.37761 Alpha virt. eigenvalues -- 0.37929 0.38239 0.38465 0.38561 0.38886 Alpha virt. eigenvalues -- 0.39059 0.39157 0.39434 0.39741 0.39848 Alpha virt. eigenvalues -- 0.39880 0.40072 0.40243 0.40485 0.40644 Alpha virt. eigenvalues -- 0.40695 0.41141 0.41372 0.41976 0.42073 Alpha virt. eigenvalues -- 0.42264 0.42662 0.42706 0.42874 0.43042 Alpha virt. eigenvalues -- 0.43264 0.43685 0.43954 0.44387 0.44580 Alpha virt. eigenvalues -- 0.44827 0.45057 0.45191 0.45410 0.45827 Alpha virt. eigenvalues -- 0.45910 0.46018 0.46379 0.46506 0.47103 Alpha virt. eigenvalues -- 0.47181 0.47436 0.47547 0.47567 0.47759 Alpha virt. eigenvalues -- 0.47953 0.48180 0.48297 0.48473 0.48895 Alpha virt. eigenvalues -- 0.49034 0.49089 0.49295 0.49326 0.49479 Alpha virt. eigenvalues -- 0.49868 0.50074 0.50266 0.50417 0.50430 Alpha virt. eigenvalues -- 0.50838 0.50988 0.51124 0.51319 0.51421 Alpha virt. eigenvalues -- 0.51594 0.51871 0.51894 0.52101 0.52291 Alpha virt. eigenvalues -- 0.52412 0.52578 0.52871 0.53068 0.53161 Alpha virt. eigenvalues -- 0.53302 0.53422 0.53670 0.53869 0.53899 Alpha virt. eigenvalues -- 0.54171 0.54222 0.54446 0.54622 0.54779 Alpha virt. eigenvalues -- 0.54913 0.55101 0.55169 0.55699 0.55765 Alpha virt. eigenvalues -- 0.55821 0.56126 0.56214 0.56388 0.56567 Alpha virt. eigenvalues -- 0.56745 0.56802 0.56901 0.57124 0.57188 Alpha virt. eigenvalues -- 0.57295 0.57461 0.57653 0.57715 0.57830 Alpha virt. eigenvalues -- 0.58164 0.58420 0.58553 0.58682 0.58952 Alpha virt. eigenvalues -- 0.59152 0.59238 0.59531 0.59717 0.59848 Alpha virt. eigenvalues -- 0.60046 0.60218 0.60427 0.60469 0.60823 Alpha virt. eigenvalues -- 0.60967 0.61138 0.61335 0.61506 0.61626 Alpha virt. eigenvalues -- 0.62008 0.62087 0.62235 0.62437 0.62734 Alpha virt. eigenvalues -- 0.62999 0.63209 0.63565 0.63724 0.63894 Alpha virt. eigenvalues -- 0.64105 0.64516 0.64603 0.65003 0.65231 Alpha virt. eigenvalues -- 0.65445 0.65620 0.65681 0.66256 0.66548 Alpha virt. eigenvalues -- 0.66834 0.67006 0.67297 0.67416 0.67737 Alpha virt. eigenvalues -- 0.67842 0.68274 0.68341 0.68831 0.69148 Alpha virt. eigenvalues -- 0.69297 0.69549 0.69759 0.69963 0.70170 Alpha virt. eigenvalues -- 0.70407 0.70570 0.70680 0.70896 0.71250 Alpha virt. eigenvalues -- 0.71420 0.71587 0.71656 0.71743 0.72001 Alpha virt. eigenvalues -- 0.72302 0.72640 0.72681 0.72887 0.72997 Alpha virt. eigenvalues -- 0.73380 0.73854 0.73958 0.74109 0.74228 Alpha virt. eigenvalues -- 0.74325 0.74674 0.74983 0.75461 0.75896 Alpha virt. eigenvalues -- 0.76115 0.76327 0.76630 0.76713 0.76947 Alpha virt. eigenvalues -- 0.77297 0.77562 0.77785 0.78068 0.78540 Alpha virt. eigenvalues -- 0.78645 0.78856 0.79021 0.79289 0.79603 Alpha virt. eigenvalues -- 0.79846 0.79987 0.80073 0.80466 0.80815 Alpha virt. eigenvalues -- 0.80936 0.81215 0.81549 0.81840 0.81960 Alpha virt. eigenvalues -- 0.82552 0.82855 0.83246 0.83391 0.83613 Alpha virt. eigenvalues -- 0.83803 0.84202 0.84503 0.84738 0.85028 Alpha virt. eigenvalues -- 0.85637 0.86065 0.86185 0.86438 0.86885 Alpha virt. eigenvalues -- 0.87049 0.87246 0.87337 0.87645 0.87865 Alpha virt. eigenvalues -- 0.88282 0.88384 0.88649 0.88901 0.89255 Alpha virt. eigenvalues -- 0.89342 0.89687 0.89877 0.90022 0.90783 Alpha virt. eigenvalues -- 0.90878 0.91346 0.91925 0.92289 0.92457 Alpha virt. eigenvalues -- 0.92697 0.92933 0.93321 0.93480 0.93750 Alpha virt. eigenvalues -- 0.94021 0.94639 0.94920 0.95191 0.95717 Alpha virt. eigenvalues -- 0.96113 0.96359 0.96595 0.96699 0.96822 Alpha virt. eigenvalues -- 0.97159 0.97471 0.97783 0.98056 0.98734 Alpha virt. eigenvalues -- 0.98977 0.99276 0.99340 0.99709 1.00233 Alpha virt. eigenvalues -- 1.00404 1.00745 1.00857 1.01273 1.01640 Alpha virt. eigenvalues -- 1.01920 1.01933 1.02481 1.02815 1.03115 Alpha virt. eigenvalues -- 1.03425 1.03452 1.03904 1.04001 1.04517 Alpha virt. eigenvalues -- 1.04630 1.04699 1.05006 1.05292 1.05611 Alpha virt. eigenvalues -- 1.05952 1.06172 1.06564 1.07018 1.07261 Alpha virt. eigenvalues -- 1.07595 1.07775 1.08221 1.08342 1.08659 Alpha virt. eigenvalues -- 1.08791 1.09199 1.09603 1.09685 1.10464 Alpha virt. eigenvalues -- 1.10531 1.10760 1.11011 1.11270 1.11318 Alpha virt. eigenvalues -- 1.11698 1.11962 1.12199 1.12386 1.12912 Alpha virt. eigenvalues -- 1.13023 1.13267 1.13434 1.13565 1.14285 Alpha virt. eigenvalues -- 1.14512 1.14731 1.14898 1.15092 1.15364 Alpha virt. eigenvalues -- 1.15611 1.15772 1.16072 1.16329 1.16581 Alpha virt. eigenvalues -- 1.16997 1.17234 1.17417 1.17504 1.17670 Alpha virt. eigenvalues -- 1.17830 1.18306 1.18362 1.18654 1.18794 Alpha virt. eigenvalues -- 1.18959 1.19291 1.19664 1.19789 1.20078 Alpha virt. eigenvalues -- 1.20387 1.20439 1.20731 1.20897 1.21210 Alpha virt. eigenvalues -- 1.21656 1.21833 1.21867 1.22227 1.22855 Alpha virt. eigenvalues -- 1.23056 1.23582 1.23697 1.23967 1.24220 Alpha virt. eigenvalues -- 1.24353 1.24567 1.24900 1.25094 1.25259 Alpha virt. eigenvalues -- 1.25431 1.25574 1.25822 1.25994 1.26119 Alpha virt. eigenvalues -- 1.26290 1.26933 1.27387 1.27521 1.27650 Alpha virt. eigenvalues -- 1.27834 1.28281 1.28612 1.28648 1.29233 Alpha virt. eigenvalues -- 1.29332 1.29517 1.30239 1.30450 1.30734 Alpha virt. eigenvalues -- 1.31337 1.31651 1.31780 1.32068 1.32385 Alpha virt. eigenvalues -- 1.33130 1.33406 1.33603 1.33844 1.34226 Alpha virt. eigenvalues -- 1.34400 1.34621 1.34904 1.35123 1.35659 Alpha virt. eigenvalues -- 1.36163 1.36267 1.36839 1.37213 1.37712 Alpha virt. eigenvalues -- 1.38363 1.38428 1.38887 1.39065 1.39524 Alpha virt. eigenvalues -- 1.39822 1.40133 1.40850 1.40973 1.41783 Alpha virt. eigenvalues -- 1.41889 1.41978 1.42195 1.42408 1.42754 Alpha virt. eigenvalues -- 1.42844 1.43410 1.43701 1.43904 1.44033 Alpha virt. eigenvalues -- 1.44071 1.44458 1.44533 1.44853 1.45031 Alpha virt. eigenvalues -- 1.45409 1.45579 1.45718 1.46160 1.46251 Alpha virt. eigenvalues -- 1.46529 1.46992 1.47649 1.48508 1.48882 Alpha virt. eigenvalues -- 1.49097 1.49172 1.49931 1.50017 1.50174 Alpha virt. eigenvalues -- 1.50429 1.50968 1.51506 1.51788 1.52032 Alpha virt. eigenvalues -- 1.52505 1.52764 1.53466 1.54080 1.54306 Alpha virt. eigenvalues -- 1.55034 1.55372 1.55677 1.56374 1.56521 Alpha virt. eigenvalues -- 1.56686 1.57206 1.57342 1.58172 1.58567 Alpha virt. eigenvalues -- 1.59172 1.59978 1.60616 1.61227 1.62252 Alpha virt. eigenvalues -- 1.63047 1.63264 1.64104 1.64286 1.64823 Alpha virt. eigenvalues -- 1.65465 1.66136 1.66411 1.66689 1.67059 Alpha virt. eigenvalues -- 1.67403 1.67956 1.68272 1.68636 1.69002 Alpha virt. eigenvalues -- 1.70122 1.70831 1.71057 1.71831 1.72148 Alpha virt. eigenvalues -- 1.72757 1.73449 1.73503 1.73879 1.74225 Alpha virt. eigenvalues -- 1.74461 1.74525 1.74968 1.75235 1.75424 Alpha virt. eigenvalues -- 1.75793 1.76054 1.76239 1.76408 1.76931 Alpha virt. eigenvalues -- 1.77382 1.77882 1.78044 1.78253 1.78915 Alpha virt. eigenvalues -- 1.79487 1.79727 1.80538 1.81402 1.81457 Alpha virt. eigenvalues -- 1.81578 1.82144 1.82631 1.82712 1.83049 Alpha virt. eigenvalues -- 1.83201 1.83923 1.84189 1.84614 1.84770 Alpha virt. eigenvalues -- 1.84953 1.85266 1.85590 1.85694 1.86065 Alpha virt. eigenvalues -- 1.86258 1.86677 1.87061 1.87292 1.87421 Alpha virt. eigenvalues -- 1.87836 1.88012 1.88272 1.88740 1.88941 Alpha virt. eigenvalues -- 1.89620 1.89695 1.90506 1.91384 1.91881 Alpha virt. eigenvalues -- 1.92728 1.93168 1.93532 1.93889 1.94301 Alpha virt. eigenvalues -- 1.94844 1.95560 1.96174 1.96365 1.97350 Alpha virt. eigenvalues -- 1.98416 2.00017 2.01279 2.01599 2.02655 Alpha virt. eigenvalues -- 2.03200 2.03932 2.04221 2.04410 2.04483 Alpha virt. eigenvalues -- 2.05026 2.05263 2.05560 2.06117 2.06195 Alpha virt. eigenvalues -- 2.06657 2.07232 2.07444 2.07704 2.08240 Alpha virt. eigenvalues -- 2.08616 2.08794 2.09942 2.10111 2.10601 Alpha virt. eigenvalues -- 2.11023 2.11214 2.11461 2.11969 2.12542 Alpha virt. eigenvalues -- 2.12694 2.13437 2.13586 2.13793 2.14318 Alpha virt. eigenvalues -- 2.14649 2.15100 2.15298 2.15373 2.15869 Alpha virt. eigenvalues -- 2.16071 2.16362 2.16534 2.16822 2.17091 Alpha virt. eigenvalues -- 2.17481 2.17741 2.18304 2.18436 2.18679 Alpha virt. eigenvalues -- 2.19012 2.19465 2.19729 2.19917 2.20092 Alpha virt. eigenvalues -- 2.20467 2.20819 2.21241 2.21380 2.21641 Alpha virt. eigenvalues -- 2.21868 2.22710 2.23002 2.23267 2.23407 Alpha virt. eigenvalues -- 2.23642 2.23902 2.24494 2.24602 2.24984 Alpha virt. eigenvalues -- 2.25166 2.25487 2.25512 2.26190 2.26263 Alpha virt. eigenvalues -- 2.26833 2.27099 2.27275 2.27384 2.27765 Alpha virt. eigenvalues -- 2.27876 2.28026 2.28608 2.28981 2.29150 Alpha virt. eigenvalues -- 2.29307 2.29799 2.30162 2.30350 2.30575 Alpha virt. eigenvalues -- 2.30788 2.31258 2.31527 2.31887 2.32121 Alpha virt. eigenvalues -- 2.32737 2.33311 2.33586 2.34203 2.34621 Alpha virt. eigenvalues -- 2.34808 2.35329 2.35501 2.35849 2.36520 Alpha virt. eigenvalues -- 2.36652 2.37283 2.37692 2.38106 2.38676 Alpha virt. eigenvalues -- 2.39137 2.40101 2.40154 2.40577 2.41088 Alpha virt. eigenvalues -- 2.41629 2.41932 2.42983 2.43491 2.45476 Alpha virt. eigenvalues -- 2.45610 2.46186 2.46908 2.47314 2.48469 Alpha virt. eigenvalues -- 2.49327 2.49687 2.50117 2.50548 2.51018 Alpha virt. eigenvalues -- 2.51346 2.51944 2.52164 2.52420 2.52649 Alpha virt. eigenvalues -- 2.52810 2.53047 2.53241 2.53485 2.53695 Alpha virt. eigenvalues -- 2.54059 2.54319 2.54800 2.55390 2.55457 Alpha virt. eigenvalues -- 2.55934 2.56220 2.56920 2.57027 2.57395 Alpha virt. eigenvalues -- 2.57818 2.58064 2.58539 2.58744 2.59202 Alpha virt. eigenvalues -- 2.59346 2.59880 2.60603 2.60950 2.61270 Alpha virt. eigenvalues -- 2.62013 2.62346 2.62772 2.63026 2.63449 Alpha virt. eigenvalues -- 2.63582 2.63799 2.64033 2.64175 2.64804 Alpha virt. eigenvalues -- 2.65055 2.65361 2.65667 2.66226 2.66872 Alpha virt. eigenvalues -- 2.67206 2.67844 2.68211 2.68486 2.68895 Alpha virt. eigenvalues -- 2.69579 2.70505 2.71187 2.71588 2.72061 Alpha virt. eigenvalues -- 2.72561 2.73640 2.73822 2.73920 2.74713 Alpha virt. eigenvalues -- 2.74724 2.75178 2.75994 2.76245 2.77102 Alpha virt. eigenvalues -- 2.77503 2.77699 2.77875 2.78268 2.78832 Alpha virt. eigenvalues -- 2.79191 2.79828 2.80228 2.80436 2.80971 Alpha virt. eigenvalues -- 2.81840 2.82776 2.82882 2.83508 2.83775 Alpha virt. eigenvalues -- 2.84764 2.85188 2.85889 2.86978 2.87559 Alpha virt. eigenvalues -- 2.87852 2.88799 2.90005 2.90349 2.90653 Alpha virt. eigenvalues -- 2.91306 2.91960 2.92415 2.93294 2.93812 Alpha virt. eigenvalues -- 2.94193 2.94525 2.95645 2.95974 2.96298 Alpha virt. eigenvalues -- 2.96829 2.97204 2.97420 2.97530 2.98040 Alpha virt. eigenvalues -- 2.98356 2.98942 2.99734 3.00317 3.01167 Alpha virt. eigenvalues -- 3.01915 3.02247 3.03518 3.04366 3.04648 Alpha virt. eigenvalues -- 3.05316 3.05507 3.06049 3.06552 3.06905 Alpha virt. eigenvalues -- 3.07089 3.07540 3.07987 3.08370 3.08664 Alpha virt. eigenvalues -- 3.08932 3.09858 3.10157 3.10491 3.10585 Alpha virt. eigenvalues -- 3.11053 3.11348 3.12377 3.12632 3.13000 Alpha virt. eigenvalues -- 3.13145 3.13668 3.14130 3.14138 3.14615 Alpha virt. eigenvalues -- 3.15089 3.15314 3.15912 3.16416 3.16608 Alpha virt. eigenvalues -- 3.16723 3.16924 3.17206 3.17339 3.17543 Alpha virt. eigenvalues -- 3.17988 3.18111 3.18331 3.19104 3.19485 Alpha virt. eigenvalues -- 3.20013 3.20114 3.20523 3.21053 3.21312 Alpha virt. eigenvalues -- 3.21414 3.21798 3.22030 3.22455 3.22815 Alpha virt. eigenvalues -- 3.22967 3.23429 3.23541 3.23731 3.24213 Alpha virt. eigenvalues -- 3.24578 3.24842 3.24958 3.25061 3.25485 Alpha virt. eigenvalues -- 3.26265 3.26320 3.26694 3.26996 3.27303 Alpha virt. eigenvalues -- 3.27331 3.27775 3.28134 3.28617 3.29088 Alpha virt. eigenvalues -- 3.29152 3.29404 3.29917 3.30426 3.30715 Alpha virt. eigenvalues -- 3.31206 3.31744 3.33770 3.34345 3.34414 Alpha virt. eigenvalues -- 3.34866 3.35194 3.35588 3.35982 3.36032 Alpha virt. eigenvalues -- 3.36193 3.37014 3.37582 3.37926 3.38256 Alpha virt. eigenvalues -- 3.38672 3.38985 3.39076 3.39323 3.40416 Alpha virt. eigenvalues -- 3.40581 3.40850 3.40946 3.41136 3.41453 Alpha virt. eigenvalues -- 3.41605 3.41823 3.42349 3.42613 3.42934 Alpha virt. eigenvalues -- 3.43014 3.43088 3.43447 3.43927 3.44079 Alpha virt. eigenvalues -- 3.44130 3.44445 3.44735 3.45132 3.45165 Alpha virt. eigenvalues -- 3.45532 3.45915 3.45980 3.46281 3.46330 Alpha virt. eigenvalues -- 3.46681 3.46944 3.47043 3.47267 3.47820 Alpha virt. eigenvalues -- 3.47923 3.48125 3.48168 3.48580 3.48990 Alpha virt. eigenvalues -- 3.49162 3.49528 3.49823 3.49892 3.50149 Alpha virt. eigenvalues -- 3.50658 3.50776 3.51014 3.51332 3.51426 Alpha virt. eigenvalues -- 3.51622 3.52145 3.52308 3.52445 3.52741 Alpha virt. eigenvalues -- 3.52881 3.52959 3.53642 3.53948 3.54105 Alpha virt. eigenvalues -- 3.54544 3.54695 3.55094 3.55273 3.55480 Alpha virt. eigenvalues -- 3.55842 3.56105 3.56904 3.57217 3.57293 Alpha virt. eigenvalues -- 3.57659 3.58178 3.58310 3.58565 3.58801 Alpha virt. eigenvalues -- 3.59070 3.59250 3.59324 3.59854 3.60296 Alpha virt. eigenvalues -- 3.60656 3.60833 3.61035 3.61383 3.62017 Alpha virt. eigenvalues -- 3.62098 3.62579 3.62813 3.63049 3.63211 Alpha virt. eigenvalues -- 3.63654 3.63673 3.63932 3.64241 3.64354 Alpha virt. eigenvalues -- 3.64613 3.64775 3.65066 3.65237 3.65886 Alpha virt. eigenvalues -- 3.65932 3.66133 3.66464 3.66696 3.66785 Alpha virt. eigenvalues -- 3.67205 3.67638 3.67856 3.68407 3.68736 Alpha virt. eigenvalues -- 3.68966 3.69047 3.69845 3.69975 3.70337 Alpha virt. eigenvalues -- 3.70498 3.70802 3.71174 3.71308 3.71582 Alpha virt. eigenvalues -- 3.72402 3.72752 3.73005 3.73830 3.74317 Alpha virt. eigenvalues -- 3.75206 3.75524 3.76368 3.76759 3.77303 Alpha virt. eigenvalues -- 3.77583 3.78035 3.78288 3.78810 3.79104 Alpha virt. eigenvalues -- 3.79595 3.79764 3.80515 3.81171 3.81552 Alpha virt. eigenvalues -- 3.82020 3.82131 3.82479 3.83024 3.83589 Alpha virt. eigenvalues -- 3.84093 3.84442 3.84868 3.85013 3.85896 Alpha virt. eigenvalues -- 3.86092 3.86535 3.87121 3.87672 3.88181 Alpha virt. eigenvalues -- 3.88795 3.89255 3.90447 3.91015 3.91226 Alpha virt. eigenvalues -- 3.92268 3.92732 3.93582 3.94042 3.95400 Alpha virt. eigenvalues -- 3.97675 3.98094 3.98927 4.00239 4.01425 Alpha virt. eigenvalues -- 4.02397 4.02606 4.03139 4.03976 4.04104 Alpha virt. eigenvalues -- 4.05576 4.05740 4.06246 4.06919 4.08378 Alpha virt. eigenvalues -- 4.09321 4.09699 4.10587 4.10784 4.11108 Alpha virt. eigenvalues -- 4.11300 4.11479 4.11745 4.11878 4.12015 Alpha virt. eigenvalues -- 4.12156 4.12609 4.12759 4.13130 4.13628 Alpha virt. eigenvalues -- 4.13975 4.14333 4.14693 4.15052 4.15711 Alpha virt. eigenvalues -- 4.16216 4.16663 4.17096 4.17292 4.17521 Alpha virt. eigenvalues -- 4.17690 4.17974 4.18605 4.19100 4.19700 Alpha virt. eigenvalues -- 4.20020 4.20284 4.21190 4.21408 4.21744 Alpha virt. eigenvalues -- 4.22850 4.23198 4.24328 4.24856 4.26712 Alpha virt. eigenvalues -- 4.27727 4.28759 4.29251 4.31236 4.31943 Alpha virt. eigenvalues -- 4.32844 4.34383 4.34842 4.35680 4.35919 Alpha virt. eigenvalues -- 4.36845 4.37848 4.38206 4.39134 4.39633 Alpha virt. eigenvalues -- 4.40062 4.40148 4.40929 4.41689 4.45302 Alpha virt. eigenvalues -- 4.46036 4.46597 4.48058 4.50916 4.51701 Alpha virt. eigenvalues -- 4.51799 4.52064 4.57146 4.57766 4.58442 Alpha virt. eigenvalues -- 4.59305 4.70397 4.70921 4.71531 4.72104 Alpha virt. eigenvalues -- 4.78605 4.79199 4.79540 4.80201 5.13792 Alpha virt. eigenvalues -- 5.14058 5.14465 5.14703 7.22822 7.25175 Alpha virt. eigenvalues -- 13.87712 13.90288 14.06055 14.11960 14.23753 Alpha virt. eigenvalues -- 14.24742 14.59330 23.47150 23.48049 23.49222 Alpha virt. eigenvalues -- 23.51118 23.68787 23.69520 23.69741 23.69960 Alpha virt. eigenvalues -- 23.70275 23.70533 23.70635 23.71086 23.83418 Alpha virt. eigenvalues -- 23.83500 23.83830 23.84230 23.84628 23.84757 Alpha virt. eigenvalues -- 23.84831 23.85047 23.85328 23.85969 23.86550 Alpha virt. eigenvalues -- 23.87372 23.87551 23.87634 23.88188 23.89050 Alpha virt. eigenvalues -- 23.90460 23.90760 23.91255 23.91409 23.91658 Alpha virt. eigenvalues -- 23.91698 23.91919 23.92266 23.94137 23.94725 Alpha virt. eigenvalues -- 23.95043 23.96458 23.97619 23.98508 23.98999 Alpha virt. eigenvalues -- 23.99347 24.02804 24.03017 24.03259 24.04043 Alpha virt. eigenvalues -- 163.08320 163.11121 Condensed to atoms (all electrons): Mulliken charges: 1 1 Sn 0.433508 2 P -0.318910 3 C -0.295846 4 C 0.133380 5 C -0.078048 6 H 0.036863 7 C -0.084850 8 H 0.041782 9 C -0.052975 10 H 0.041700 11 C 0.226610 12 C -0.155178 13 H 0.117704 14 C -0.179740 15 H 0.079414 16 H 0.079533 17 H 0.074349 18 C -0.235381 19 H 0.090633 20 H 0.084345 21 H 0.078835 22 C -0.142647 23 H 0.053453 24 C -0.219569 25 H 0.070602 26 H 0.070410 27 H 0.129160 28 C -0.212237 29 H 0.091670 30 H 0.079005 31 H 0.075436 32 C -0.231154 33 C 0.111485 34 C -0.057346 35 H 0.035165 36 C -0.091736 37 H 0.040980 38 C -0.048512 39 H 0.043719 40 C 0.180460 41 C -0.051459 42 H -0.075281 43 C -0.220229 44 H 0.078422 45 H 0.100000 46 H 0.130934 47 C -0.225766 48 H 0.094665 49 H 0.096765 50 H 0.080911 51 C -0.138824 52 H 0.089515 53 C -0.226665 54 H 0.068685 55 H 0.072184 56 H 0.129292 57 C -0.215811 58 H 0.088897 59 H 0.077505 60 H 0.073447 61 P -0.186123 62 C -0.238501 63 C 0.114194 64 C -0.054691 65 H 0.043667 66 C -0.075632 67 H 0.045273 68 C -0.045451 69 H 0.043222 70 C 0.176857 71 C -0.162301 72 H 0.137779 73 C -0.222162 74 H 0.069639 75 H 0.074695 76 H 0.127344 77 C -0.217496 78 H 0.088360 79 H 0.082855 80 H 0.074993 81 C -0.186231 82 H 0.068920 83 C -0.217689 84 H 0.094126 85 H 0.082665 86 H 0.075977 87 C -0.202750 88 H 0.079074 89 H 0.080874 90 H 0.092152 91 C -0.310400 92 C 0.150871 93 C -0.034980 94 H 0.047200 95 C -0.082539 96 H 0.044762 97 C -0.056273 98 H 0.043311 99 C 0.154944 100 C -0.126360 101 H 0.094256 102 C -0.219941 103 H 0.091611 104 H 0.079150 105 H 0.071010 106 C -0.204553 107 H 0.078983 108 H 0.125681 109 H 0.065873 110 C -0.165794 111 H 0.090532 112 C -0.215984 113 H 0.070730 114 H 0.072464 115 H 0.129296 116 C -0.211809 117 H 0.097318 118 H 0.078530 119 H 0.075212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sn 0.433508 2 P -0.318910 3 C -0.295846 4 C 0.133380 5 C -0.041185 7 C -0.043067 9 C -0.011275 11 C 0.226610 12 C -0.037474 14 C 0.053556 18 C 0.018432 22 C -0.089194 24 C 0.050604 28 C 0.033873 32 C -0.231154 33 C 0.111485 34 C -0.022181 36 C -0.050755 38 C -0.004793 40 C 0.180460 41 C -0.126740 43 C 0.089126 47 C 0.046576 51 C -0.049309 53 C 0.043496 57 C 0.024037 61 P -0.186123 62 C -0.238501 63 C 0.114194 64 C -0.011024 66 C -0.030360 68 C -0.002229 70 C 0.176857 71 C -0.024523 73 C 0.049516 77 C 0.028712 81 C -0.117311 83 C 0.035078 87 C 0.049350 91 C -0.310400 92 C 0.150871 93 C 0.012220 95 C -0.037777 97 C -0.012962 99 C 0.154944 100 C -0.032103 102 C 0.021830 106 C 0.065985 110 C -0.075261 112 C 0.056506 116 C 0.039251 Electronic spatial extent (au): = 32304.2853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2493 Y= -0.6226 Z= 0.2714 Tot= 1.4220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -334.0616 YY= -328.7669 ZZ= -342.3824 XY= 2.4300 XZ= -1.9835 YZ= -0.3495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0087 YY= 6.3034 ZZ= -7.3121 XY= 2.4300 XZ= -1.9835 YZ= -0.3495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.6623 YYY= -43.0723 ZZZ= -94.5970 XYY= -3.4704 XXY= -20.6491 XXZ= -66.6528 XZZ= 2.8577 YZZ= -12.5815 YYZ= -29.3246 XYZ= -25.1745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25767.2496 YYYY= -11456.0166 ZZZZ= -8359.1531 XXXY= 81.7861 XXXZ= 112.0729 YYYX= 39.4241 YYYZ= 77.2457 ZZZX= -143.4957 ZZZY= 57.9785 XXYY= -6199.8643 XXZZ= -5394.5906 YYZZ= -3214.1366 XXYZ= 33.6919 YYXZ= -5.4786 ZZXY= -73.8638 N-N= 7.900001046680D+03 E-N=-2.176646372059D+04 KE= 2.543256045533D+03 Leave Link 601 at Tue Oct 8 08:40:32 2013, MaxMem= 2147483648 cpu: 9.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l607.exe) ******************************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 /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: DippSn Storage needed: 7552356 in NPA, 10029834 in NBO (2147411653 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sn 1 S Val( 5S) 1.74629 -0.27127 2 Sn 1 S Ryd( 6S) 0.00125 11.97591 3 Sn 1 px Val( 5p) 0.40113 -0.03701 4 Sn 1 px Ryd( 6p) 0.00303 0.49798 5 Sn 1 py Val( 5p) 0.45881 -0.07549 6 Sn 1 py Ryd( 6p) 0.00179 0.43184 7 Sn 1 pz Val( 5p) 0.71702 -0.03910 8 Sn 1 pz Ryd( 6p) 0.00293 0.37625 9 P 2 S Cor( 1S) 2.00000 -75.25066 10 P 2 S Cor( 2S) 1.99879 -7.10091 11 P 2 S Val( 3S) 1.49241 -0.45063 12 P 2 S Ryd( 4S) 0.00444 1.77098 13 P 2 S Ryd( 5S) 0.00002 11.75897 14 P 2 S Ryd( 6S) 0.00000 157.28048 15 P 2 px Cor( 2p) 1.99983 -4.53318 16 P 2 px Val( 3p) 1.02139 -0.08497 17 P 2 px Ryd( 4p) 0.00319 0.91478 18 P 2 px Ryd( 5p) 0.00065 2.43701 19 P 2 px Ryd( 6p) 0.00001 12.97933 20 P 2 py Cor( 2p) 1.99987 -4.53147 21 P 2 py Val( 3p) 1.31818 -0.10901 22 P 2 py Ryd( 4p) 0.00677 0.78497 23 P 2 py Ryd( 5p) 0.00055 2.51054 24 P 2 py Ryd( 6p) 0.00000 13.10121 25 P 2 pz Cor( 2p) 1.99985 -4.53322 26 P 2 pz Val( 3p) 0.89562 -0.07871 27 P 2 pz Ryd( 4p) 0.00627 0.68438 28 P 2 pz Ryd( 5p) 0.00105 2.43525 29 P 2 pz Ryd( 6p) 0.00001 12.70855 30 P 2 dxy Ryd( 3d) 0.00439 1.00443 31 P 2 dxy Ryd( 4d) 0.00021 2.24336 32 P 2 dxz Ryd( 3d) 0.00685 1.46253 33 P 2 dxz Ryd( 4d) 0.00032 2.31546 34 P 2 dyz Ryd( 3d) 0.00481 1.19867 35 P 2 dyz Ryd( 4d) 0.00025 2.31932 36 P 2 dx2y2 Ryd( 3d) 0.00339 0.98817 37 P 2 dx2y2 Ryd( 4d) 0.00016 2.23789 38 P 2 dz2 Ryd( 3d) 0.00494 0.76505 39 P 2 dz2 Ryd( 4d) 0.00010 2.11521 40 C 3 S Cor( 1S) 1.99875 -9.77292 41 C 3 S Val( 2S) 0.95971 -0.17074 42 C 3 S Ryd( 3S) 0.00375 1.55029 43 C 3 S Ryd( 4S) 0.00001 22.91070 44 C 3 px Val( 2p) 1.13786 -0.11974 45 C 3 px Ryd( 3p) 0.00660 0.97693 46 C 3 px Ryd( 4p) 0.00005 3.18619 47 C 3 py Val( 2p) 1.07722 -0.04395 48 C 3 py Ryd( 3p) 0.00402 1.18497 49 C 3 py Ryd( 4p) 0.00016 3.16255 50 C 3 pz Val( 2p) 1.12941 -0.11675 51 C 3 pz Ryd( 3p) 0.00597 0.97132 52 C 3 pz Ryd( 4p) 0.00005 3.19168 53 C 3 dxy Ryd( 3d) 0.00059 1.60467 54 C 3 dxy Ryd( 4d) 0.00030 3.60931 55 C 3 dxz Ryd( 3d) 0.00297 1.56533 56 C 3 dxz Ryd( 4d) 0.00019 3.51895 57 C 3 dyz Ryd( 3d) 0.00061 1.49984 58 C 3 dyz Ryd( 4d) 0.00030 3.57732 59 C 3 dx2y2 Ryd( 3d) 0.00099 1.95724 60 C 3 dx2y2 Ryd( 4d) 0.00037 3.50768 61 C 3 dz2 Ryd( 3d) 0.00066 1.38774 62 C 3 dz2 Ryd( 4d) 0.00021 3.44824 63 C 4 S Cor( 1S) 1.99884 -9.76335 64 C 4 S Val( 2S) 0.86930 -0.10857 65 C 4 S Ryd( 3S) 0.00191 1.24619 66 C 4 S Ryd( 4S) 0.00002 21.88233 67 C 4 px Val( 2p) 1.03104 -0.06116 68 C 4 px Ryd( 3p) 0.00575 0.98586 69 C 4 px Ryd( 4p) 0.00010 3.39657 70 C 4 py Val( 2p) 1.07475 -0.04581 71 C 4 py Ryd( 3p) 0.00612 1.19129 72 C 4 py Ryd( 4p) 0.00013 3.56232 73 C 4 pz Val( 2p) 1.02292 -0.06910 74 C 4 pz Ryd( 3p) 0.00442 0.89370 75 C 4 pz Ryd( 4p) 0.00008 3.25430 76 C 4 dxy Ryd( 3d) 0.00043 1.84027 77 C 4 dxy Ryd( 4d) 0.00053 3.40940 78 C 4 dxz Ryd( 3d) 0.00094 2.19224 79 C 4 dxz Ryd( 4d) 0.00029 3.43123 80 C 4 dyz Ryd( 3d) 0.00038 1.78790 81 C 4 dyz Ryd( 4d) 0.00054 3.29188 82 C 4 dx2y2 Ryd( 3d) 0.00060 1.84485 83 C 4 dx2y2 Ryd( 4d) 0.00040 3.49972 84 C 4 dz2 Ryd( 3d) 0.00052 1.58039 85 C 4 dz2 Ryd( 4d) 0.00018 3.18853 86 C 5 S Cor( 1S) 1.99895 -9.75075 87 C 5 S Val( 2S) 0.93846 -0.13526 88 C 5 S Ryd( 3S) 0.00164 1.43674 89 C 5 S Ryd( 4S) 0.00002 21.19333 90 C 5 px Val( 2p) 1.06032 -0.06159 91 C 5 px Ryd( 3p) 0.00259 0.86753 92 C 5 px Ryd( 4p) 0.00015 3.06871 93 C 5 py Val( 2p) 1.15014 -0.03456 94 C 5 py Ryd( 3p) 0.00565 1.35895 95 C 5 py Ryd( 4p) 0.00010 3.26095 96 C 5 pz Val( 2p) 1.04770 -0.07089 97 C 5 pz Ryd( 3p) 0.00208 0.82565 98 C 5 pz Ryd( 4p) 0.00010 2.97315 99 C 5 dxy Ryd( 3d) 0.00052 1.91764 100 C 5 dxy Ryd( 4d) 0.00028 3.33029 101 C 5 dxz Ryd( 3d) 0.00110 2.04379 102 C 5 dxz Ryd( 4d) 0.00019 3.34772 103 C 5 dyz Ryd( 3d) 0.00044 1.73169 104 C 5 dyz Ryd( 4d) 0.00022 3.21764 105 C 5 dx2y2 Ryd( 3d) 0.00067 1.83527 106 C 5 dx2y2 Ryd( 4d) 0.00028 3.39675 107 C 5 dz2 Ryd( 3d) 0.00054 1.58636 108 C 5 dz2 Ryd( 4d) 0.00010 3.15787 109 H 6 S Val( 1S) 0.79634 0.05192 110 H 6 S Ryd( 2S) 0.00270 0.52287 111 H 6 S Ryd( 3S) 0.00025 2.25051 112 H 6 px Ryd( 2p) 0.00016 2.30756 113 H 6 py Ryd( 2p) 0.00024 2.80851 114 H 6 pz Ryd( 2p) 0.00020 2.21117 115 C 7 S Cor( 1S) 1.99906 -9.75773 116 C 7 S Val( 2S) 0.94718 -0.14370 117 C 7 S Ryd( 3S) 0.00128 1.44860 118 C 7 S Ryd( 4S) 0.00002 20.69335 119 C 7 px Val( 2p) 1.09108 -0.05993 120 C 7 px Ryd( 3p) 0.00417 1.07374 121 C 7 px Ryd( 4p) 0.00009 2.81531 122 C 7 py Val( 2p) 1.06186 -0.03020 123 C 7 py Ryd( 3p) 0.00331 1.06304 124 C 7 py Ryd( 4p) 0.00014 3.12544 125 C 7 pz Val( 2p) 1.06326 -0.07109 126 C 7 pz Ryd( 3p) 0.00328 0.94911 127 C 7 pz Ryd( 4p) 0.00010 2.79317 128 C 7 dxy Ryd( 3d) 0.00053 1.93337 129 C 7 dxy Ryd( 4d) 0.00018 3.25469 130 C 7 dxz Ryd( 3d) 0.00106 1.76938 131 C 7 dxz Ryd( 4d) 0.00016 3.27043 132 C 7 dyz Ryd( 3d) 0.00045 1.80662 133 C 7 dyz Ryd( 4d) 0.00016 3.15647 134 C 7 dx2y2 Ryd( 3d) 0.00066 2.21099 135 C 7 dx2y2 Ryd( 4d) 0.00043 3.29483 136 C 7 dz2 Ryd( 3d) 0.00046 1.71478 137 C 7 dz2 Ryd( 4d) 0.00014 2.94143 138 H 8 S Val( 1S) 0.79882 0.04575 139 H 8 S Ryd( 2S) 0.00184 0.50169 140 H 8 S Ryd( 3S) 0.00019 2.21708 141 H 8 px Ryd( 2p) 0.00026 2.40351 142 H 8 py Ryd( 2p) 0.00006 2.52438 143 H 8 pz Ryd( 2p) 0.00026 2.25740 144 C 9 S Cor( 1S) 1.99896 -9.75121 145 C 9 S Val( 2S) 0.93914 -0.13653 146 C 9 S Ryd( 3S) 0.00174 1.44011 147 C 9 S Ryd( 4S) 0.00002 21.26776 148 C 9 px Val( 2p) 1.06876 -0.06195 149 C 9 px Ryd( 3p) 0.00280 0.88638 150 C 9 px Ryd( 4p) 0.00011 3.06421 151 C 9 py Val( 2p) 1.13478 -0.03497 152 C 9 py Ryd( 3p) 0.00477 1.33771 153 C 9 py Ryd( 4p) 0.00010 3.32968 154 C 9 pz Val( 2p) 1.05295 -0.07213 155 C 9 pz Ryd( 3p) 0.00224 0.79735 156 C 9 pz Ryd( 4p) 0.00010 2.99793 157 C 9 dxy Ryd( 3d) 0.00052 1.85660 158 C 9 dxy Ryd( 4d) 0.00037 3.36544 159 C 9 dxz Ryd( 3d) 0.00108 1.92714 160 C 9 dxz Ryd( 4d) 0.00015 3.35438 161 C 9 dyz Ryd( 3d) 0.00045 1.75018 162 C 9 dyz Ryd( 4d) 0.00029 3.25785 163 C 9 dx2y2 Ryd( 3d) 0.00070 1.94046 164 C 9 dx2y2 Ryd( 4d) 0.00019 3.43328 165 C 9 dz2 Ryd( 3d) 0.00055 1.56853 166 C 9 dz2 Ryd( 4d) 0.00009 3.13992 167 H 10 S Val( 1S) 0.79796 0.04988 168 H 10 S Ryd( 2S) 0.00309 0.52555 169 H 10 S Ryd( 3S) 0.00024 2.28254 170 H 10 px Ryd( 2p) 0.00020 2.36170 171 H 10 py Ryd( 2p) 0.00021 2.76334 172 H 10 pz Ryd( 2p) 0.00021 2.23110 173 C 11 S Cor( 1S) 1.99882 -9.76344 174 C 11 S Val( 2S) 0.87164 -0.10890 175 C 11 S Ryd( 3S) 0.00292 1.21514 176 C 11 S Ryd( 4S) 0.00002 22.02509 177 C 11 px Val( 2p) 1.03755 -0.06355 178 C 11 px Ryd( 3p) 0.00410 0.96021 179 C 11 px Ryd( 4p) 0.00011 3.36256 180 C 11 py Val( 2p) 1.07409 -0.04352 181 C 11 py Ryd( 3p) 0.00672 1.27329 182 C 11 py Ryd( 4p) 0.00009 3.57156 183 C 11 pz Val( 2p) 1.01604 -0.07001 184 C 11 pz Ryd( 3p) 0.00504 0.87371 185 C 11 pz Ryd( 4p) 0.00008 3.26079 186 C 11 dxy Ryd( 3d) 0.00046 1.79983 187 C 11 dxy Ryd( 4d) 0.00058 3.42070 188 C 11 dxz Ryd( 3d) 0.00102 2.16208 189 C 11 dxz Ryd( 4d) 0.00033 3.40703 190 C 11 dyz Ryd( 3d) 0.00047 1.74632 191 C 11 dyz Ryd( 4d) 0.00043 3.39595 192 C 11 dx2y2 Ryd( 3d) 0.00058 1.83175 193 C 11 dx2y2 Ryd( 4d) 0.00044 3.51957 194 C 11 dz2 Ryd( 3d) 0.00043 1.56916 195 C 11 dz2 Ryd( 4d) 0.00022 3.19981 196 C 12 S Cor( 1S) 1.99909 -9.76932 197 C 12 S Val( 2S) 0.95674 -0.17917 198 C 12 S Ryd( 3S) 0.00113 1.17705 199 C 12 S Ryd( 4S) 0.00001 23.24599 200 C 12 px Val( 2p) 1.05684 -0.07369 201 C 12 px Ryd( 3p) 0.00283 0.81217 202 C 12 px Ryd( 4p) 0.00015 3.28427 203 C 12 py Val( 2p) 1.04781 -0.07072 204 C 12 py Ryd( 3p) 0.00318 0.84099 205 C 12 py Ryd( 4p) 0.00020 3.39978 206 C 12 pz Val( 2p) 1.16431 -0.07207 207 C 12 pz Ryd( 3p) 0.00323 0.76327 208 C 12 pz Ryd( 4p) 0.00013 3.30606 209 C 12 dxy Ryd( 3d) 0.00090 2.02558 210 C 12 dxy Ryd( 4d) 0.00014 3.19708 211 C 12 dxz Ryd( 3d) 0.00089 2.04241 212 C 12 dxz Ryd( 4d) 0.00015 3.07507 213 C 12 dyz Ryd( 3d) 0.00062 1.98654 214 C 12 dyz Ryd( 4d) 0.00030 2.78101 215 C 12 dx2y2 Ryd( 3d) 0.00033 1.99286 216 C 12 dx2y2 Ryd( 4d) 0.00046 2.95057 217 C 12 dz2 Ryd( 3d) 0.00102 2.03770 218 C 12 dz2 Ryd( 4d) 0.00015 2.89993 219 H 13 S Val( 1S) 0.76524 0.07388 220 H 13 S Ryd( 2S) 0.00425 0.79556 221 H 13 S Ryd( 3S) 0.00022 2.61875 222 H 13 px Ryd( 2p) 0.00020 2.34367 223 H 13 py Ryd( 2p) 0.00019 2.35936 224 H 13 pz Ryd( 2p) 0.00021 2.85827 225 C 14 S Cor( 1S) 1.99926 -9.75521 226 C 14 S Val( 2S) 1.08913 -0.22151 227 C 14 S Ryd( 3S) 0.00071 1.13432 228 C 14 S Ryd( 4S) 0.00001 23.19580 229 C 14 px Val( 2p) 1.11348 -0.07344 230 C 14 px Ryd( 3p) 0.00183 0.62760 231 C 14 px Ryd( 4p) 0.00007 3.19459 232 C 14 py Val( 2p) 1.18662 -0.07110 233 C 14 py Ryd( 3p) 0.00248 0.63436 234 C 14 py Ryd( 4p) 0.00004 3.22535 235 C 14 pz Val( 2p) 1.15386 -0.07270 236 C 14 pz Ryd( 3p) 0.00126 0.64764 237 C 14 pz Ryd( 4p) 0.00009 3.15408 238 C 14 dxy Ryd( 3d) 0.00128 1.68655 239 C 14 dxy Ryd( 4d) 0.00008 3.25053 240 C 14 dxz Ryd( 3d) 0.00119 1.64945 241 C 14 dxz Ryd( 4d) 0.00007 3.14812 242 C 14 dyz Ryd( 3d) 0.00051 1.51698 243 C 14 dyz Ryd( 4d) 0.00005 2.95651 244 C 14 dx2y2 Ryd( 3d) 0.00053 1.54820 245 C 14 dx2y2 Ryd( 4d) 0.00006 2.97537 246 C 14 dz2 Ryd( 3d) 0.00093 1.64609 247 C 14 dz2 Ryd( 4d) 0.00009 3.15160 248 H 15 S Val( 1S) 0.80280 0.03671 249 H 15 S Ryd( 2S) 0.00196 0.54412 250 H 15 S Ryd( 3S) 0.00018 2.10677 251 H 15 px Ryd( 2p) 0.00017 2.08399 252 H 15 py Ryd( 2p) 0.00015 1.97580 253 H 15 pz Ryd( 2p) 0.00026 2.72433 254 H 16 S Val( 1S) 0.80451 0.03548 255 H 16 S Ryd( 2S) 0.00220 0.68376 256 H 16 S Ryd( 3S) 0.00022 2.14737 257 H 16 px Ryd( 2p) 0.00023 2.23664 258 H 16 py Ryd( 2p) 0.00022 2.53806 259 H 16 pz Ryd( 2p) 0.00012 2.08988 260 H 17 S Val( 1S) 0.80211 0.04558 261 H 17 S Ryd( 2S) 0.00278 0.66945 262 H 17 S Ryd( 3S) 0.00022 2.28952 263 H 17 px Ryd( 2p) 0.00016 2.41386 264 H 17 py Ryd( 2p) 0.00017 2.42837 265 H 17 pz Ryd( 2p) 0.00014 2.00666 266 C 18 S Cor( 1S) 1.99928 -9.75378 267 C 18 S Val( 2S) 1.08743 -0.22329 268 C 18 S Ryd( 3S) 0.00042 1.04503 269 C 18 S Ryd( 4S) 0.00001 23.22395 270 C 18 px Val( 2p) 1.15442 -0.07230 271 C 18 px Ryd( 3p) 0.00231 0.59806 272 C 18 px Ryd( 4p) 0.00004 3.23751 273 C 18 py Val( 2p) 1.11858 -0.07306 274 C 18 py Ryd( 3p) 0.00163 0.58169 275 C 18 py Ryd( 4p) 0.00008 3.20075 276 C 18 pz Val( 2p) 1.19459 -0.07508 277 C 18 pz Ryd( 3p) 0.00192 0.59369 278 C 18 pz Ryd( 4p) 0.00003 3.17940 279 C 18 dxy Ryd( 3d) 0.00144 1.63685 280 C 18 dxy Ryd( 4d) 0.00004 3.22211 281 C 18 dxz Ryd( 3d) 0.00097 1.57400 282 C 18 dxz Ryd( 4d) 0.00006 3.13379 283 C 18 dyz Ryd( 3d) 0.00066 1.52943 284 C 18 dyz Ryd( 4d) 0.00008 3.04344 285 C 18 dx2y2 Ryd( 3d) 0.00047 1.53408 286 C 18 dx2y2 Ryd( 4d) 0.00011 3.03021 287 C 18 dz2 Ryd( 3d) 0.00102 1.55588 288 C 18 dz2 Ryd( 4d) 0.00004 3.10192 289 H 19 S Val( 1S) 0.79782 0.03956 290 H 19 S Ryd( 2S) 0.00184 0.57242 291 H 19 S Ryd( 3S) 0.00016 2.17488 292 H 19 px Ryd( 2p) 0.00020 2.52228 293 H 19 py Ryd( 2p) 0.00014 2.08866 294 H 19 pz Ryd( 2p) 0.00019 2.16274 295 H 20 S Val( 1S) 0.80052 0.03534 296 H 20 S Ryd( 2S) 0.00148 0.62840 297 H 20 S Ryd( 3S) 0.00015 2.05146 298 H 20 px Ryd( 2p) 0.00014 2.17712 299 H 20 py Ryd( 2p) 0.00020 2.48815 300 H 20 pz Ryd( 2p) 0.00013 2.11424 301 H 21 S Val( 1S) 0.80954 0.03123 302 H 21 S Ryd( 2S) 0.00165 0.68456 303 H 21 S Ryd( 3S) 0.00018 2.00496 304 H 21 px Ryd( 2p) 0.00015 2.05397 305 H 21 py Ryd( 2p) 0.00016 2.12448 306 H 21 pz Ryd( 2p) 0.00021 2.57140 307 C 22 S Cor( 1S) 1.99910 -9.76804 308 C 22 S Val( 2S) 0.95427 -0.17442 309 C 22 S Ryd( 3S) 0.00108 1.21406 310 C 22 S Ryd( 4S) 0.00001 23.27332 311 C 22 px Val( 2p) 1.13953 -0.07044 312 C 22 px Ryd( 3p) 0.00382 0.80903 313 C 22 px Ryd( 4p) 0.00015 3.35653 314 C 22 py Val( 2p) 1.04136 -0.06745 315 C 22 py Ryd( 3p) 0.00267 0.75986 316 C 22 py Ryd( 4p) 0.00019 3.44327 317 C 22 pz Val( 2p) 1.08639 -0.07229 318 C 22 pz Ryd( 3p) 0.00342 0.83710 319 C 22 pz Ryd( 4p) 0.00017 3.34820 320 C 22 dxy Ryd( 3d) 0.00058 2.10205 321 C 22 dxy Ryd( 4d) 0.00021 2.80549 322 C 22 dxz Ryd( 3d) 0.00106 2.16735 323 C 22 dxz Ryd( 4d) 0.00014 3.00252 324 C 22 dyz Ryd( 3d) 0.00062 2.09754 325 C 22 dyz Ryd( 4d) 0.00022 2.91860 326 C 22 dx2y2 Ryd( 3d) 0.00095 2.15494 327 C 22 dx2y2 Ryd( 4d) 0.00025 2.92663 328 C 22 dz2 Ryd( 3d) 0.00048 2.08131 329 C 22 dz2 Ryd( 4d) 0.00026 2.73430 330 H 23 S Val( 1S) 0.77728 0.07603 331 H 23 S Ryd( 2S) 0.00583 0.77460 332 H 23 S Ryd( 3S) 0.00020 2.64423 333 H 23 px Ryd( 2p) 0.00022 2.80744 334 H 23 py Ryd( 2p) 0.00015 2.38891 335 H 23 pz Ryd( 2p) 0.00023 2.46906 336 C 24 S Cor( 1S) 1.99927 -9.74522 337 C 24 S Val( 2S) 1.08743 -0.21331 338 C 24 S Ryd( 3S) 0.00062 1.07822 339 C 24 S Ryd( 4S) 0.00001 23.26640 340 C 24 px Val( 2p) 1.12558 -0.06461 341 C 24 px Ryd( 3p) 0.00132 0.61912 342 C 24 px Ryd( 4p) 0.00009 3.13677 343 C 24 py Val( 2p) 1.16490 -0.06549 344 C 24 py Ryd( 3p) 0.00250 0.61882 345 C 24 py Ryd( 4p) 0.00004 3.27153 346 C 24 pz Val( 2p) 1.17238 -0.06510 347 C 24 pz Ryd( 3p) 0.00226 0.65445 348 C 24 pz Ryd( 4p) 0.00007 3.15751 349 C 24 dxy Ryd( 3d) 0.00077 1.59797 350 C 24 dxy Ryd( 4d) 0.00004 3.06668 351 C 24 dxz Ryd( 3d) 0.00131 1.67327 352 C 24 dxz Ryd( 4d) 0.00004 3.20929 353 C 24 dyz Ryd( 3d) 0.00095 1.61984 354 C 24 dyz Ryd( 4d) 0.00005 3.12945 355 C 24 dx2y2 Ryd( 3d) 0.00076 1.62546 356 C 24 dx2y2 Ryd( 4d) 0.00010 3.10725 357 C 24 dz2 Ryd( 3d) 0.00070 1.58061 358 C 24 dz2 Ryd( 4d) 0.00008 3.04899 359 H 25 S Val( 1S) 0.80952 0.03885 360 H 25 S Ryd( 2S) 0.00164 0.63373 361 H 25 S Ryd( 3S) 0.00021 2.04220 362 H 25 px Ryd( 2p) 0.00024 2.60822 363 H 25 py Ryd( 2p) 0.00013 2.01294 364 H 25 pz Ryd( 2p) 0.00019 2.19573 365 H 26 S Val( 1S) 0.80552 0.03997 366 H 26 S Ryd( 2S) 0.00190 0.56975 367 H 26 S Ryd( 3S) 0.00014 2.16490 368 H 26 px Ryd( 2p) 0.00012 2.10073 369 H 26 py Ryd( 2p) 0.00025 2.72803 370 H 26 pz Ryd( 2p) 0.00017 2.05104 371 H 27 S Val( 1S) 0.78326 0.06563 372 H 27 S Ryd( 2S) 0.00224 0.66377 373 H 27 S Ryd( 3S) 0.00016 2.36139 374 H 27 px Ryd( 2p) 0.00013 2.09462 375 H 27 py Ryd( 2p) 0.00014 2.21762 376 H 27 pz Ryd( 2p) 0.00018 2.62263 377 C 28 S Cor( 1S) 1.99929 -9.75248 378 C 28 S Val( 2S) 1.08780 -0.22067 379 C 28 S Ryd( 3S) 0.00051 1.07247 380 C 28 S Ryd( 4S) 0.00001 23.18249 381 C 28 px Val( 2p) 1.18970 -0.07353 382 C 28 px Ryd( 3p) 0.00177 0.62161 383 C 28 px Ryd( 4p) 0.00002 3.18858 384 C 28 py Val( 2p) 1.15991 -0.07168 385 C 28 py Ryd( 3p) 0.00226 0.62088 386 C 28 py Ryd( 4p) 0.00004 3.25155 387 C 28 pz Val( 2p) 1.10999 -0.06897 388 C 28 pz Ryd( 3p) 0.00137 0.56300 389 C 28 pz Ryd( 4p) 0.00008 3.17866 390 C 28 dxy Ryd( 3d) 0.00084 1.54203 391 C 28 dxy Ryd( 4d) 0.00003 3.04542 392 C 28 dxz Ryd( 3d) 0.00114 1.66567 393 C 28 dxz Ryd( 4d) 0.00007 3.22225 394 C 28 dyz Ryd( 3d) 0.00108 1.60232 395 C 28 dyz Ryd( 4d) 0.00005 3.11341 396 C 28 dx2y2 Ryd( 3d) 0.00090 1.57984 397 C 28 dx2y2 Ryd( 4d) 0.00005 3.11651 398 C 28 dz2 Ryd( 3d) 0.00056 1.52808 399 C 28 dz2 Ryd( 4d) 0.00010 2.97513 400 H 29 S Val( 1S) 0.79798 0.04746 401 H 29 S Ryd( 2S) 0.00096 0.73538 402 H 29 S Ryd( 3S) 0.00015 2.07116 403 H 29 px Ryd( 2p) 0.00020 2.35841 404 H 29 py Ryd( 2p) 0.00015 2.16861 405 H 29 pz Ryd( 2p) 0.00017 2.23336 406 H 30 S Val( 1S) 0.80452 0.03446 407 H 30 S Ryd( 2S) 0.00187 0.51946 408 H 30 S Ryd( 3S) 0.00015 2.14986 409 H 30 px Ryd( 2p) 0.00014 2.05527 410 H 30 py Ryd( 2p) 0.00024 2.63653 411 H 30 pz Ryd( 2p) 0.00013 2.09415 412 H 31 S Val( 1S) 0.80706 0.03644 413 H 31 S Ryd( 2S) 0.00155 0.67105 414 H 31 S Ryd( 3S) 0.00019 1.98346 415 H 31 px Ryd( 2p) 0.00018 2.43100 416 H 31 py Ryd( 2p) 0.00013 2.00055 417 H 31 pz Ryd( 2p) 0.00023 2.33834 418 C 32 S Cor( 1S) 1.99872 -9.77755 419 C 32 S Val( 2S) 0.95781 -0.16981 420 C 32 S Ryd( 3S) 0.00283 1.55863 421 C 32 S Ryd( 4S) 0.00002 22.84783 422 C 32 px Val( 2p) 1.08883 -0.07941 423 C 32 px Ryd( 3p) 0.00415 1.03998 424 C 32 px Ryd( 4p) 0.00011 3.19695 425 C 32 py Val( 2p) 1.11056 -0.08492 426 C 32 py Ryd( 3p) 0.00444 1.23288 427 C 32 py Ryd( 4p) 0.00012 3.22188 428 C 32 pz Val( 2p) 1.13281 -0.11247 429 C 32 pz Ryd( 3p) 0.00755 0.96618 430 C 32 pz Ryd( 4p) 0.00006 3.23185 431 C 32 dxy Ryd( 3d) 0.00102 1.96224 432 C 32 dxy Ryd( 4d) 0.00038 3.47226 433 C 32 dxz Ryd( 3d) 0.00155 1.57012 434 C 32 dxz Ryd( 4d) 0.00021 3.54410 435 C 32 dyz Ryd( 3d) 0.00216 1.54360 436 C 32 dyz Ryd( 4d) 0.00031 3.50511 437 C 32 dx2y2 Ryd( 3d) 0.00061 1.61288 438 C 32 dx2y2 Ryd( 4d) 0.00031 3.57743 439 C 32 dz2 Ryd( 3d) 0.00060 1.36400 440 C 32 dz2 Ryd( 4d) 0.00022 3.42327 441 C 33 S Cor( 1S) 1.99882 -9.76588 442 C 33 S Val( 2S) 0.86598 -0.10892 443 C 33 S Ryd( 3S) 0.00228 1.27436 444 C 33 S Ryd( 4S) 0.00002 21.83261 445 C 33 px Val( 2p) 1.04179 -0.05452 446 C 33 px Ryd( 3p) 0.00646 1.11754 447 C 33 px Ryd( 4p) 0.00007 3.46981 448 C 33 py Val( 2p) 1.06768 -0.05766 449 C 33 py Ryd( 3p) 0.00415 1.09540 450 C 33 py Ryd( 4p) 0.00013 3.51242 451 C 33 pz Val( 2p) 1.03511 -0.06987 452 C 33 pz Ryd( 3p) 0.00441 0.92538 453 C 33 pz Ryd( 4p) 0.00008 3.28772 454 C 33 dxy Ryd( 3d) 0.00058 1.85420 455 C 33 dxy Ryd( 4d) 0.00039 3.47701 456 C 33 dxz Ryd( 3d) 0.00069 1.89687 457 C 33 dxz Ryd( 4d) 0.00032 3.43850 458 C 33 dyz Ryd( 3d) 0.00068 2.11326 459 C 33 dyz Ryd( 4d) 0.00053 3.32651 460 C 33 dx2y2 Ryd( 3d) 0.00049 1.86343 461 C 33 dx2y2 Ryd( 4d) 0.00051 3.40933 462 C 33 dz2 Ryd( 3d) 0.00045 1.60542 463 C 33 dz2 Ryd( 4d) 0.00021 3.17655 464 C 34 S Cor( 1S) 1.99896 -9.75256 465 C 34 S Val( 2S) 0.93717 -0.13641 466 C 34 S Ryd( 3S) 0.00165 1.43376 467 C 34 S Ryd( 4S) 0.00002 21.19163 468 C 34 px Val( 2p) 1.06929 -0.05348 469 C 34 px Ryd( 3p) 0.00289 1.03353 470 C 34 px Ryd( 4p) 0.00013 3.22460 471 C 34 py Val( 2p) 1.13841 -0.04713 472 C 34 py Ryd( 3p) 0.00513 1.17913 473 C 34 py Ryd( 4p) 0.00009 3.11884 474 C 34 pz Val( 2p) 1.04724 -0.06967 475 C 34 pz Ryd( 3p) 0.00200 0.83627 476 C 34 pz Ryd( 4p) 0.00010 3.02074 477 C 34 dxy Ryd( 3d) 0.00069 1.83393 478 C 34 dxy Ryd( 4d) 0.00024 3.39800 479 C 34 dxz Ryd( 3d) 0.00085 2.11277 480 C 34 dxz Ryd( 4d) 0.00025 3.35242 481 C 34 dyz Ryd( 3d) 0.00069 1.74466 482 C 34 dyz Ryd( 4d) 0.00015 3.27318 483 C 34 dx2y2 Ryd( 3d) 0.00050 1.83872 484 C 34 dx2y2 Ryd( 4d) 0.00030 3.33678 485 C 34 dz2 Ryd( 3d) 0.00052 1.56592 486 C 34 dz2 Ryd( 4d) 0.00012 3.17874 487 H 35 S Val( 1S) 0.79873 0.04888 488 H 35 S Ryd( 2S) 0.00281 0.52665 489 H 35 S Ryd( 3S) 0.00026 2.26374 490 H 35 px Ryd( 2p) 0.00014 2.42022 491 H 35 py Ryd( 2p) 0.00027 2.69959 492 H 35 pz Ryd( 2p) 0.00020 2.23273 493 C 36 S Cor( 1S) 1.99906 -9.75676 494 C 36 S Val( 2S) 0.94586 -0.14254 495 C 36 S Ryd( 3S) 0.00127 1.47477 496 C 36 S Ryd( 4S) 0.00002 20.63282 497 C 36 px Val( 2p) 1.06559 -0.04975 498 C 36 px Ryd( 3p) 0.00347 1.01561 499 C 36 px Ryd( 4p) 0.00012 2.94943 500 C 36 py Val( 2p) 1.08478 -0.04354 501 C 36 py Ryd( 3p) 0.00392 1.09705 502 C 36 py Ryd( 4p) 0.00012 2.97710 503 C 36 pz Val( 2p) 1.07240 -0.06847 504 C 36 pz Ryd( 3p) 0.00344 0.98357 505 C 36 pz Ryd( 4p) 0.00010 2.79779 506 C 36 dxy Ryd( 3d) 0.00066 2.20235 507 C 36 dxy Ryd( 4d) 0.00042 3.27984 508 C 36 dxz Ryd( 3d) 0.00084 1.86850 509 C 36 dxz Ryd( 4d) 0.00013 3.23911 510 C 36 dyz Ryd( 3d) 0.00072 1.75460 511 C 36 dyz Ryd( 4d) 0.00019 3.22937 512 C 36 dx2y2 Ryd( 3d) 0.00052 1.90460 513 C 36 dx2y2 Ryd( 4d) 0.00017 3.23910 514 C 36 dz2 Ryd( 3d) 0.00044 1.69845 515 C 36 dz2 Ryd( 4d) 0.00016 2.95035 516 H 37 S Val( 1S) 0.79811 0.04569 517 H 37 S Ryd( 2S) 0.00184 0.50539 518 H 37 S Ryd( 3S) 0.00019 2.21745 519 H 37 px Ryd( 2p) 0.00016 2.39965 520 H 37 py Ryd( 2p) 0.00017 2.49519 521 H 37 pz Ryd( 2p) 0.00026 2.29650 522 C 38 S Cor( 1S) 1.99896 -9.75067 523 C 38 S Val( 2S) 0.93872 -0.13592 524 C 38 S Ryd( 3S) 0.00172 1.46072 525 C 38 S Ryd( 4S) 0.00002 21.23512 526 C 38 px Val( 2p) 1.12646 -0.05246 527 C 38 px Ryd( 3p) 0.00463 1.10459 528 C 38 px Ryd( 4p) 0.00008 3.08426 529 C 38 py Val( 2p) 1.07109 -0.04574 530 C 38 py Ryd( 3p) 0.00264 1.09551 531 C 38 py Ryd( 4p) 0.00013 3.30805 532 C 38 pz Val( 2p) 1.05872 -0.07009 533 C 38 pz Ryd( 3p) 0.00245 0.82407 534 C 38 pz Ryd( 4p) 0.00010 3.02696 535 C 38 dxy Ryd( 3d) 0.00071 1.90359 536 C 38 dxy Ryd( 4d) 0.00021 3.42692 537 C 38 dxz Ryd( 3d) 0.00086 1.70843 538 C 38 dxz Ryd( 4d) 0.00018 3.32807 539 C 38 dyz Ryd( 3d) 0.00071 1.96311 540 C 38 dyz Ryd( 4d) 0.00030 3.32394 541 C 38 dx2y2 Ryd( 3d) 0.00053 1.89233 542 C 38 dx2y2 Ryd( 4d) 0.00033 3.35150 543 C 38 dz2 Ryd( 3d) 0.00053 1.58606 544 C 38 dz2 Ryd( 4d) 0.00008 3.13996 545 H 39 S Val( 1S) 0.79677 0.05110 546 H 39 S Ryd( 2S) 0.00307 0.52907 547 H 39 S Ryd( 3S) 0.00024 2.28577 548 H 39 px Ryd( 2p) 0.00027 2.60915 549 H 39 py Ryd( 2p) 0.00014 2.48382 550 H 39 pz Ryd( 2p) 0.00021 2.26955 551 C 40 S Cor( 1S) 1.99885 -9.76472 552 C 40 S Val( 2S) 0.86998 -0.11023 553 C 40 S Ryd( 3S) 0.00221 1.20778 554 C 40 S Ryd( 4S) 0.00002 21.94399 555 C 40 px Val( 2p) 1.04934 -0.05986 556 C 40 px Ryd( 3p) 0.00466 1.04570 557 C 40 px Ryd( 4p) 0.00013 3.40511 558 C 40 py Val( 2p) 1.04817 -0.04527 559 C 40 py Ryd( 3p) 0.00645 1.15562 560 C 40 py Ryd( 4p) 0.00009 3.48091 561 C 40 pz Val( 2p) 1.02103 -0.06786 562 C 40 pz Ryd( 3p) 0.00500 0.88965 563 C 40 pz Ryd( 4p) 0.00009 3.28101 564 C 40 dxy Ryd( 3d) 0.00062 1.76919 565 C 40 dxy Ryd( 4d) 0.00043 3.54969 566 C 40 dxz Ryd( 3d) 0.00080 2.01291 567 C 40 dxz Ryd( 4d) 0.00042 3.38499 568 C 40 dyz Ryd( 3d) 0.00073 1.87366 569 C 40 dyz Ryd( 4d) 0.00032 3.50982 570 C 40 dx2y2 Ryd( 3d) 0.00047 1.73649 571 C 40 dx2y2 Ryd( 4d) 0.00054 3.44770 572 C 40 dz2 Ryd( 3d) 0.00039 1.51032 573 C 40 dz2 Ryd( 4d) 0.00025 3.26975 574 C 41 S Cor( 1S) 1.99910 -9.77934 575 C 41 S Val( 2S) 0.95221 -0.18307 576 C 41 S Ryd( 3S) 0.00125 1.20212 577 C 41 S Ryd( 4S) 0.00001 23.20419 578 C 41 px Val( 2p) 1.05311 -0.07632 579 C 41 px Ryd( 3p) 0.00173 0.80403 580 C 41 px Ryd( 4p) 0.00014 3.38762 581 C 41 py Val( 2p) 1.06869 -0.08313 582 C 41 py Ryd( 3p) 0.00408 0.87527 583 C 41 py Ryd( 4p) 0.00015 3.35629 584 C 41 pz Val( 2p) 1.13167 -0.08170 585 C 41 pz Ryd( 3p) 0.00281 0.79495 586 C 41 pz Ryd( 4p) 0.00013 3.35365 587 C 41 dxy Ryd( 3d) 0.00046 2.14682 588 C 41 dxy Ryd( 4d) 0.00036 2.77088 589 C 41 dxz Ryd( 3d) 0.00085 2.18270 590 C 41 dxz Ryd( 4d) 0.00016 3.10014 591 C 41 dyz Ryd( 3d) 0.00072 2.18325 592 C 41 dyz Ryd( 4d) 0.00020 2.66101 593 C 41 dx2y2 Ryd( 3d) 0.00084 2.16593 594 C 41 dx2y2 Ryd( 4d) 0.00013 3.05705 595 C 41 dz2 Ryd( 3d) 0.00066 2.18409 596 C 41 dz2 Ryd( 4d) 0.00018 2.65769 597 H 42 S Val( 1S) 0.81044 0.03967 598 H 42 S Ryd( 2S) 0.00559 0.61953 599 H 42 S Ryd( 3S) 0.00044 2.57662 600 H 42 px Ryd( 2p) 0.00019 2.35215 601 H 42 py Ryd( 2p) 0.00024 2.39462 602 H 42 pz Ryd( 2p) 0.00024 2.75897 603 C 43 S Cor( 1S) 1.99925 -9.75328 604 C 43 S Val( 2S) 1.08717 -0.22119 605 C 43 S Ryd( 3S) 0.00100 1.13031 606 C 43 S Ryd( 4S) 0.00001 23.23126 607 C 43 px Val( 2p) 1.11663 -0.07438 608 C 43 px Ryd( 3p) 0.00171 0.74194 609 C 43 px Ryd( 4p) 0.00006 3.22772 610 C 43 py Val( 2p) 1.20780 -0.07427 611 C 43 py Ryd( 3p) 0.00281 0.68933 612 C 43 py Ryd( 4p) 0.00005 3.17448 613 C 43 pz Val( 2p) 1.15291 -0.07508 614 C 43 pz Ryd( 3p) 0.00173 0.68797 615 C 43 pz Ryd( 4p) 0.00010 3.17710 616 C 43 dxy Ryd( 3d) 0.00067 1.56776 617 C 43 dxy Ryd( 4d) 0.00006 2.99474 618 C 43 dxz Ryd( 3d) 0.00099 1.72371 619 C 43 dxz Ryd( 4d) 0.00004 3.20774 620 C 43 dyz Ryd( 3d) 0.00077 1.57204 621 C 43 dyz Ryd( 4d) 0.00007 2.98913 622 C 43 dx2y2 Ryd( 3d) 0.00140 1.69566 623 C 43 dx2y2 Ryd( 4d) 0.00004 3.23681 624 C 43 dz2 Ryd( 3d) 0.00071 1.64844 625 C 43 dz2 Ryd( 4d) 0.00010 3.11386 626 H 44 S Val( 1S) 0.79759 0.03545 627 H 44 S Ryd( 2S) 0.00177 0.58748 628 H 44 S Ryd( 3S) 0.00023 2.12804 629 H 44 px Ryd( 2p) 0.00018 2.10140 630 H 44 py Ryd( 2p) 0.00017 2.07599 631 H 44 pz Ryd( 2p) 0.00025 2.70306 632 H 45 S Val( 1S) 0.79904 0.04081 633 H 45 S Ryd( 2S) 0.00273 0.66892 634 H 45 S Ryd( 3S) 0.00027 2.43177 635 H 45 px Ryd( 2p) 0.00020 2.71585 636 H 45 py Ryd( 2p) 0.00014 2.14060 637 H 45 pz Ryd( 2p) 0.00011 2.17757 638 H 46 S Val( 1S) 0.78304 0.05127 639 H 46 S Ryd( 2S) 0.00316 0.55121 640 H 46 S Ryd( 3S) 0.00016 2.39977 641 H 46 px Ryd( 2p) 0.00019 2.10101 642 H 46 py Ryd( 2p) 0.00018 2.86165 643 H 46 pz Ryd( 2p) 0.00014 2.04393 644 C 47 S Cor( 1S) 1.99927 -9.75977 645 C 47 S Val( 2S) 1.08638 -0.22853 646 C 47 S Ryd( 3S) 0.00045 1.10734 647 C 47 S Ryd( 4S) 0.00001 23.15554 648 C 47 px Val( 2p) 1.20168 -0.07793 649 C 47 px Ryd( 3p) 0.00274 0.67200 650 C 47 px Ryd( 4p) 0.00002 3.27046 651 C 47 py Val( 2p) 1.07381 -0.07828 652 C 47 py Ryd( 3p) 0.00093 0.51550 653 C 47 py Ryd( 4p) 0.00011 3.15802 654 C 47 pz Val( 2p) 1.19281 -0.08220 655 C 47 pz Ryd( 3p) 0.00212 0.60560 656 C 47 pz Ryd( 4p) 0.00003 3.18272 657 C 47 dxy Ryd( 3d) 0.00033 1.47151 658 C 47 dxy Ryd( 4d) 0.00009 3.00597 659 C 47 dxz Ryd( 3d) 0.00122 1.56846 660 C 47 dxz Ryd( 4d) 0.00004 3.20159 661 C 47 dyz Ryd( 3d) 0.00089 1.55644 662 C 47 dyz Ryd( 4d) 0.00009 3.15741 663 C 47 dx2y2 Ryd( 3d) 0.00164 1.63060 664 C 47 dx2y2 Ryd( 4d) 0.00004 3.28212 665 C 47 dz2 Ryd( 3d) 0.00073 1.48346 666 C 47 dz2 Ryd( 4d) 0.00004 3.05276 667 H 48 S Val( 1S) 0.79654 0.03569 668 H 48 S Ryd( 2S) 0.00210 0.67850 669 H 48 S Ryd( 3S) 0.00018 2.12696 670 H 48 px Ryd( 2p) 0.00018 2.45289 671 H 48 py Ryd( 2p) 0.00013 2.15056 672 H 48 pz Ryd( 2p) 0.00020 2.20998 673 H 49 S Val( 1S) 0.80115 0.03061 674 H 49 S Ryd( 2S) 0.00224 0.77091 675 H 49 S Ryd( 3S) 0.00016 2.13976 676 H 49 px Ryd( 2p) 0.00018 2.48301 677 H 49 py Ryd( 2p) 0.00014 2.14409 678 H 49 pz Ryd( 2p) 0.00014 2.16531 679 H 50 S Val( 1S) 0.80490 0.02767 680 H 50 S Ryd( 2S) 0.00141 0.73872 681 H 50 S Ryd( 3S) 0.00017 1.96513 682 H 50 px Ryd( 2p) 0.00013 1.93151 683 H 50 py Ryd( 2p) 0.00021 2.35656 684 H 50 pz Ryd( 2p) 0.00019 2.48856 685 C 51 S Cor( 1S) 1.99909 -9.76575 686 C 51 S Val( 2S) 0.95660 -0.17359 687 C 51 S Ryd( 3S) 0.00112 1.21038 688 C 51 S Ryd( 4S) 0.00001 23.28460 689 C 51 px Val( 2p) 1.09374 -0.06778 690 C 51 px Ryd( 3p) 0.00459 0.81058 691 C 51 px Ryd( 4p) 0.00018 3.34772 692 C 51 py Val( 2p) 1.07374 -0.06149 693 C 51 py Ryd( 3p) 0.00239 0.74363 694 C 51 py Ryd( 4p) 0.00017 3.41429 695 C 51 pz Val( 2p) 1.08865 -0.06873 696 C 51 pz Ryd( 3p) 0.00368 0.83189 697 C 51 pz Ryd( 4p) 0.00015 3.33620 698 C 51 dxy Ryd( 3d) 0.00080 2.15342 699 C 51 dxy Ryd( 4d) 0.00031 2.85998 700 C 51 dxz Ryd( 3d) 0.00087 2.14685 701 C 51 dxz Ryd( 4d) 0.00025 2.87145 702 C 51 dyz Ryd( 3d) 0.00070 2.13965 703 C 51 dyz Ryd( 4d) 0.00019 2.94338 704 C 51 dx2y2 Ryd( 3d) 0.00069 2.12365 705 C 51 dx2y2 Ryd( 4d) 0.00017 2.87417 706 C 51 dz2 Ryd( 3d) 0.00052 2.09908 707 C 51 dz2 Ryd( 4d) 0.00024 2.78160 708 H 52 S Val( 1S) 0.77824 0.08014 709 H 52 S Ryd( 2S) 0.00738 0.77930 710 H 52 S Ryd( 3S) 0.00028 2.56053 711 H 52 px Ryd( 2p) 0.00022 2.57607 712 H 52 py Ryd( 2p) 0.00017 2.59712 713 H 52 pz Ryd( 2p) 0.00021 2.49686 714 C 53 S Cor( 1S) 1.99926 -9.74367 715 C 53 S Val( 2S) 1.08852 -0.21227 716 C 53 S Ryd( 3S) 0.00064 1.08889 717 C 53 S Ryd( 4S) 0.00001 23.24407 718 C 53 px Val( 2p) 1.08663 -0.06363 719 C 53 px Ryd( 3p) 0.00127 0.56525 720 C 53 px Ryd( 4p) 0.00010 3.16192 721 C 53 py Val( 2p) 1.19742 -0.06321 722 C 53 py Ryd( 3p) 0.00238 0.66431 723 C 53 py Ryd( 4p) 0.00003 3.23935 724 C 53 pz Val( 2p) 1.17918 -0.06313 725 C 53 pz Ryd( 3p) 0.00226 0.65598 726 C 53 pz Ryd( 4p) 0.00006 3.16143 727 C 53 dxy Ryd( 3d) 0.00062 1.59205 728 C 53 dxy Ryd( 4d) 0.00009 3.05527 729 C 53 dxz Ryd( 3d) 0.00103 1.65272 730 C 53 dxz Ryd( 4d) 0.00002 3.16577 731 C 53 dyz Ryd( 3d) 0.00114 1.61549 732 C 53 dyz Ryd( 4d) 0.00006 3.13991 733 C 53 dx2y2 Ryd( 3d) 0.00095 1.63632 734 C 53 dx2y2 Ryd( 4d) 0.00005 3.13304 735 C 53 dz2 Ryd( 3d) 0.00080 1.59388 736 C 53 dz2 Ryd( 4d) 0.00009 3.07843 737 H 54 S Val( 1S) 0.81110 0.03987 738 H 54 S Ryd( 2S) 0.00167 0.63142 739 H 54 S Ryd( 3S) 0.00020 2.05073 740 H 54 px Ryd( 2p) 0.00020 2.44934 741 H 54 py Ryd( 2p) 0.00016 2.14826 742 H 54 pz Ryd( 2p) 0.00019 2.21621 743 H 55 S Val( 1S) 0.80517 0.04171 744 H 55 S Ryd( 2S) 0.00200 0.53905 745 H 55 S Ryd( 3S) 0.00014 2.18404 746 H 55 px Ryd( 2p) 0.00015 2.23158 747 H 55 py Ryd( 2p) 0.00022 2.60851 748 H 55 pz Ryd( 2p) 0.00016 2.02723 749 H 56 S Val( 1S) 0.78481 0.06605 750 H 56 S Ryd( 2S) 0.00229 0.65538 751 H 56 S Ryd( 3S) 0.00016 2.36415 752 H 56 px Ryd( 2p) 0.00013 2.11364 753 H 56 py Ryd( 2p) 0.00014 2.17856 754 H 56 pz Ryd( 2p) 0.00018 2.63274 755 C 57 S Cor( 1S) 1.99927 -9.74915 756 C 57 S Val( 2S) 1.08976 -0.21873 757 C 57 S Ryd( 3S) 0.00047 1.03942 758 C 57 S Ryd( 4S) 0.00001 23.21273 759 C 57 px Val( 2p) 1.19589 -0.06678 760 C 57 px Ryd( 3p) 0.00255 0.62187 761 C 57 px Ryd( 4p) 0.00001 3.22973 762 C 57 py Val( 2p) 1.15646 -0.07031 763 C 57 py Ryd( 3p) 0.00182 0.60758 764 C 57 py Ryd( 4p) 0.00004 3.22532 765 C 57 pz Val( 2p) 1.10260 -0.06622 766 C 57 pz Ryd( 3p) 0.00119 0.54104 767 C 57 pz Ryd( 4p) 0.00008 3.16399 768 C 57 dxy Ryd( 3d) 0.00076 1.56797 769 C 57 dxy Ryd( 4d) 0.00005 3.05607 770 C 57 dxz Ryd( 3d) 0.00091 1.64086 771 C 57 dxz Ryd( 4d) 0.00009 3.14389 772 C 57 dyz Ryd( 3d) 0.00114 1.62875 773 C 57 dyz Ryd( 4d) 0.00002 3.13271 774 C 57 dx2y2 Ryd( 3d) 0.00102 1.58690 775 C 57 dx2y2 Ryd( 4d) 0.00003 3.09952 776 C 57 dz2 Ryd( 3d) 0.00063 1.56310 777 C 57 dz2 Ryd( 4d) 0.00010 2.99575 778 H 58 S Val( 1S) 0.79881 0.04511 779 H 58 S Ryd( 2S) 0.00143 0.57846 780 H 58 S Ryd( 3S) 0.00014 2.12172 781 H 58 px Ryd( 2p) 0.00021 2.57186 782 H 58 py Ryd( 2p) 0.00014 2.00715 783 H 58 pz Ryd( 2p) 0.00016 2.18812 784 H 59 S Val( 1S) 0.80460 0.03828 785 H 59 S Ryd( 2S) 0.00173 0.49280 786 H 59 S Ryd( 3S) 0.00014 2.14040 787 H 59 px Ryd( 2p) 0.00013 2.03742 788 H 59 py Ryd( 2p) 0.00024 2.67163 789 H 59 pz Ryd( 2p) 0.00013 2.08828 790 H 60 S Val( 1S) 0.81041 0.03691 791 H 60 S Ryd( 2S) 0.00161 0.65128 792 H 60 S Ryd( 3S) 0.00017 2.00600 793 H 60 px Ryd( 2p) 0.00016 2.24056 794 H 60 py Ryd( 2p) 0.00015 2.13994 795 H 60 pz Ryd( 2p) 0.00021 2.38344 796 P 61 S Cor( 1S) 2.00000 -75.27700 797 P 61 S Cor( 2S) 1.99851 -7.12183 798 P 61 S Val( 3S) 1.33846 -0.42999 799 P 61 S Ryd( 4S) 0.00370 1.44764 800 P 61 S Ryd( 5S) 0.00001 11.62468 801 P 61 S Ryd( 6S) 0.00000 157.50351 802 P 61 px Cor( 2p) 1.99980 -4.54993 803 P 61 px Val( 3p) 1.04283 -0.09024 804 P 61 px Ryd( 4p) 0.00512 1.42891 805 P 61 px Ryd( 5p) 0.00029 2.99935 806 P 61 px Ryd( 6p) 0.00001 13.07005 807 P 61 py Cor( 2p) 1.99980 -4.54989 808 P 61 py Val( 3p) 1.34937 -0.12811 809 P 61 py Ryd( 4p) 0.00713 0.80206 810 P 61 py Ryd( 5p) 0.00016 2.67595 811 P 61 py Ryd( 6p) 0.00000 13.22340 812 P 61 pz Cor( 2p) 1.99979 -4.55001 813 P 61 pz Val( 3p) 0.97397 -0.08885 814 P 61 pz Ryd( 4p) 0.00539 0.92613 815 P 61 pz Ryd( 5p) 0.00023 3.13672 816 P 61 pz Ryd( 6p) 0.00000 13.07753 817 P 61 dxy Ryd( 3d) 0.00442 0.89116 818 P 61 dxy Ryd( 4d) 0.00011 2.15823 819 P 61 dxz Ryd( 3d) 0.00801 1.02597 820 P 61 dxz Ryd( 4d) 0.00018 2.25015 821 P 61 dyz Ryd( 3d) 0.00354 1.09487 822 P 61 dyz Ryd( 4d) 0.00021 2.27109 823 P 61 dx2y2 Ryd( 3d) 0.00401 0.96149 824 P 61 dx2y2 Ryd( 4d) 0.00016 2.19659 825 P 61 dz2 Ryd( 3d) 0.00662 0.91062 826 P 61 dz2 Ryd( 4d) 0.00009 2.13780 827 C 62 S Cor( 1S) 1.99871 -9.78316 828 C 62 S Val( 2S) 0.95012 -0.17635 829 C 62 S Ryd( 3S) 0.00237 1.55798 830 C 62 S Ryd( 4S) 0.00002 22.74818 831 C 62 px Val( 2p) 1.16678 -0.12900 832 C 62 px Ryd( 3p) 0.00680 1.15005 833 C 62 px Ryd( 4p) 0.00010 3.27643 834 C 62 py Val( 2p) 1.09913 -0.06417 835 C 62 py Ryd( 3p) 0.00334 1.18136 836 C 62 py Ryd( 4p) 0.00016 3.25172 837 C 62 pz Val( 2p) 1.10462 -0.12092 838 C 62 pz Ryd( 3p) 0.00494 0.80408 839 C 62 pz Ryd( 4p) 0.00003 3.08235 840 C 62 dxy Ryd( 3d) 0.00103 1.83518 841 C 62 dxy Ryd( 4d) 0.00044 3.59378 842 C 62 dxz Ryd( 3d) 0.00190 1.32583 843 C 62 dxz Ryd( 4d) 0.00019 3.42925 844 C 62 dyz Ryd( 3d) 0.00057 1.29124 845 C 62 dyz Ryd( 4d) 0.00028 3.44679 846 C 62 dx2y2 Ryd( 3d) 0.00113 1.92640 847 C 62 dx2y2 Ryd( 4d) 0.00047 3.51919 848 C 62 dz2 Ryd( 3d) 0.00112 1.45970 849 C 62 dz2 Ryd( 4d) 0.00016 3.44655 850 C 63 S Cor( 1S) 1.99883 -9.77044 851 C 63 S Val( 2S) 0.87009 -0.11456 852 C 63 S Ryd( 3S) 0.00212 1.23780 853 C 63 S Ryd( 4S) 0.00002 21.85661 854 C 63 px Val( 2p) 1.05928 -0.05651 855 C 63 px Ryd( 3p) 0.00412 1.09263 856 C 63 px Ryd( 4p) 0.00018 3.53350 857 C 63 py Val( 2p) 1.06639 -0.04545 858 C 63 py Ryd( 3p) 0.00689 1.26212 859 C 63 py Ryd( 4p) 0.00010 3.57036 860 C 63 pz Val( 2p) 0.98354 -0.08885 861 C 63 pz Ryd( 3p) 0.00454 0.72953 862 C 63 pz Ryd( 4p) 0.00004 3.09098 863 C 63 dxy Ryd( 3d) 0.00059 1.91350 864 C 63 dxy Ryd( 4d) 0.00064 3.57897 865 C 63 dxz Ryd( 3d) 0.00069 1.85444 866 C 63 dxz Ryd( 4d) 0.00026 3.29601 867 C 63 dyz Ryd( 3d) 0.00046 1.57790 868 C 63 dyz Ryd( 4d) 0.00027 3.35326 869 C 63 dx2y2 Ryd( 3d) 0.00054 2.00888 870 C 63 dx2y2 Ryd( 4d) 0.00066 3.58761 871 C 63 dz2 Ryd( 3d) 0.00067 1.62519 872 C 63 dz2 Ryd( 4d) 0.00014 3.28791 873 C 64 S Cor( 1S) 1.99896 -9.75780 874 C 64 S Val( 2S) 0.93949 -0.14314 875 C 64 S Ryd( 3S) 0.00168 1.46226 876 C 64 S Ryd( 4S) 0.00002 21.19184 877 C 64 px Val( 2p) 1.11009 -0.05245 878 C 64 px Ryd( 3p) 0.00416 1.05488 879 C 64 px Ryd( 4p) 0.00013 3.13651 880 C 64 py Val( 2p) 1.11579 -0.04161 881 C 64 py Ryd( 3p) 0.00412 1.29620 882 C 64 py Ryd( 4p) 0.00012 3.33102 883 C 64 pz Val( 2p) 1.02942 -0.09408 884 C 64 pz Ryd( 3p) 0.00147 0.67366 885 C 64 pz Ryd( 4p) 0.00008 2.86031 886 C 64 dxy Ryd( 3d) 0.00062 1.98039 887 C 64 dxy Ryd( 4d) 0.00052 3.51788 888 C 64 dxz Ryd( 3d) 0.00076 1.67650 889 C 64 dxz Ryd( 4d) 0.00009 3.19147 890 C 64 dyz Ryd( 3d) 0.00037 1.55445 891 C 64 dyz Ryd( 4d) 0.00018 3.09275 892 C 64 dx2y2 Ryd( 3d) 0.00067 2.12449 893 C 64 dx2y2 Ryd( 4d) 0.00021 3.52799 894 C 64 dz2 Ryd( 3d) 0.00091 1.67400 895 C 64 dz2 Ryd( 4d) 0.00007 3.18520 896 H 65 S Val( 1S) 0.79535 0.04539 897 H 65 S Ryd( 2S) 0.00304 0.52339 898 H 65 S Ryd( 3S) 0.00024 2.27206 899 H 65 px Ryd( 2p) 0.00020 2.60107 900 H 65 py Ryd( 2p) 0.00017 2.69932 901 H 65 pz Ryd( 2p) 0.00024 2.03587 902 C 66 S Cor( 1S) 1.99907 -9.76556 903 C 66 S Val( 2S) 0.94813 -0.15129 904 C 66 S Ryd( 3S) 0.00126 1.44246 905 C 66 S Ryd( 4S) 0.00002 20.65848 906 C 66 px Val( 2p) 1.12535 -0.05050 907 C 66 px Ryd( 3p) 0.00539 1.23644 908 C 66 px Ryd( 4p) 0.00009 2.90750 909 C 66 py Val( 2p) 1.06820 -0.03775 910 C 66 py Ryd( 3p) 0.00351 1.07205 911 C 66 py Ryd( 4p) 0.00013 3.11355 912 C 66 pz Val( 2p) 1.01619 -0.09386 913 C 66 pz Ryd( 3p) 0.00185 0.75321 914 C 66 pz Ryd( 4p) 0.00010 2.70355 915 C 66 dxy Ryd( 3d) 0.00062 2.11178 916 C 66 dxy Ryd( 4d) 0.00031 3.38996 917 C 66 dxz Ryd( 3d) 0.00074 1.63303 918 C 66 dxz Ryd( 4d) 0.00011 3.07922 919 C 66 dyz Ryd( 3d) 0.00040 1.61485 920 C 66 dyz Ryd( 4d) 0.00012 3.02246 921 C 66 dx2y2 Ryd( 3d) 0.00064 2.18671 922 C 66 dx2y2 Ryd( 4d) 0.00043 3.39453 923 C 66 dz2 Ryd( 3d) 0.00079 1.83433 924 C 66 dz2 Ryd( 4d) 0.00009 3.01784 925 H 67 S Val( 1S) 0.79716 0.04021 926 H 67 S Ryd( 2S) 0.00183 0.49638 927 H 67 S Ryd( 3S) 0.00019 2.21040 928 H 67 px Ryd( 2p) 0.00026 2.60960 929 H 67 py Ryd( 2p) 0.00008 2.53315 930 H 67 pz Ryd( 2p) 0.00024 2.02679 931 C 68 S Cor( 1S) 1.99896 -9.75860 932 C 68 S Val( 2S) 0.93837 -0.14353 933 C 68 S Ryd( 3S) 0.00167 1.42220 934 C 68 S Ryd( 4S) 0.00002 21.22421 935 C 68 px Val( 2p) 1.06711 -0.05392 936 C 68 px Ryd( 3p) 0.00267 0.97157 937 C 68 px Ryd( 4p) 0.00016 3.25787 938 C 68 py Val( 2p) 1.16169 -0.04258 939 C 68 py Ryd( 3p) 0.00592 1.34745 940 C 68 py Ryd( 4p) 0.00009 3.24627 941 C 68 pz Val( 2p) 1.02619 -0.09388 942 C 68 pz Ryd( 3p) 0.00134 0.67461 943 C 68 pz Ryd( 4p) 0.00007 2.86627 944 C 68 dxy Ryd( 3d) 0.00062 2.14261 945 C 68 dxy Ryd( 4d) 0.00027 3.53206 946 C 68 dxz Ryd( 3d) 0.00080 1.82087 947 C 68 dxz Ryd( 4d) 0.00015 3.25002 948 C 68 dyz Ryd( 3d) 0.00037 1.48822 949 C 68 dyz Ryd( 4d) 0.00011 3.04497 950 C 68 dx2y2 Ryd( 3d) 0.00063 1.91498 951 C 68 dx2y2 Ryd( 4d) 0.00048 3.49766 952 C 68 dz2 Ryd( 3d) 0.00086 1.64257 953 C 68 dz2 Ryd( 4d) 0.00007 3.19822 954 H 69 S Val( 1S) 0.79742 0.04315 955 H 69 S Ryd( 2S) 0.00296 0.52593 956 H 69 S Ryd( 3S) 0.00024 2.27142 957 H 69 px Ryd( 2p) 0.00011 2.46237 958 H 69 py Ryd( 2p) 0.00026 2.84497 959 H 69 pz Ryd( 2p) 0.00024 2.03086 960 C 70 S Cor( 1S) 1.99885 -9.77396 961 C 70 S Val( 2S) 0.87036 -0.11822 962 C 70 S Ryd( 3S) 0.00231 1.24702 963 C 70 S Ryd( 4S) 0.00002 21.88942 964 C 70 px Val( 2p) 1.04834 -0.05643 965 C 70 px Ryd( 3p) 0.00563 1.08125 966 C 70 px Ryd( 4p) 0.00012 3.51360 967 C 70 py Val( 2p) 1.07512 -0.05295 968 C 70 py Ryd( 3p) 0.00546 1.24999 969 C 70 py Ryd( 4p) 0.00014 3.55004 970 C 70 pz Val( 2p) 0.99441 -0.09033 971 C 70 pz Ryd( 3p) 0.00405 0.74617 972 C 70 pz Ryd( 4p) 0.00004 3.10488 973 C 70 dxy Ryd( 3d) 0.00050 1.99364 974 C 70 dxy Ryd( 4d) 0.00073 3.51600 975 C 70 dxz Ryd( 3d) 0.00079 1.81896 976 C 70 dxz Ryd( 4d) 0.00021 3.33027 977 C 70 dyz Ryd( 3d) 0.00039 1.62749 978 C 70 dyz Ryd( 4d) 0.00033 3.30242 979 C 70 dx2y2 Ryd( 3d) 0.00058 1.91933 980 C 70 dx2y2 Ryd( 4d) 0.00055 3.61198 981 C 70 dz2 Ryd( 3d) 0.00065 1.62049 982 C 70 dz2 Ryd( 4d) 0.00016 3.24756 983 C 71 S Cor( 1S) 1.99909 -9.77026 984 C 71 S Val( 2S) 0.95641 -0.17835 985 C 71 S Ryd( 3S) 0.00115 1.20005 986 C 71 S Ryd( 4S) 0.00001 23.26647 987 C 71 px Val( 2p) 1.16937 -0.07114 988 C 71 px Ryd( 3p) 0.00518 0.83262 989 C 71 px Ryd( 4p) 0.00015 3.35257 990 C 71 py Val( 2p) 1.04040 -0.06860 991 C 71 py Ryd( 3p) 0.00216 0.79794 992 C 71 py Ryd( 4p) 0.00019 3.43497 993 C 71 pz Val( 2p) 1.05113 -0.07708 994 C 71 pz Ryd( 3p) 0.00284 0.79164 995 C 71 pz Ryd( 4p) 0.00018 3.30800 996 C 71 dxy Ryd( 3d) 0.00029 2.10948 997 C 71 dxy Ryd( 4d) 0.00035 2.67618 998 C 71 dxz Ryd( 3d) 0.00067 2.11946 999 C 71 dxz Ryd( 4d) 0.00016 2.80661 1000 C 71 dyz Ryd( 3d) 0.00059 2.07752 1001 C 71 dyz Ryd( 4d) 0.00020 2.88275 1002 C 71 dx2y2 Ryd( 3d) 0.00144 2.20985 1003 C 71 dx2y2 Ryd( 4d) 0.00014 3.11154 1004 C 71 dz2 Ryd( 3d) 0.00067 2.09744 1005 C 71 dz2 Ryd( 4d) 0.00028 2.89043 1006 H 72 S Val( 1S) 0.77523 0.07002 1007 H 72 S Ryd( 2S) 0.00741 0.74723 1008 H 72 S Ryd( 3S) 0.00020 2.58376 1009 H 72 px Ryd( 2p) 0.00024 2.93591 1010 H 72 py Ryd( 2p) 0.00017 2.38785 1011 H 72 pz Ryd( 2p) 0.00019 2.28500 1012 C 73 S Cor( 1S) 1.99926 -9.74856 1013 C 73 S Val( 2S) 1.08863 -0.21719 1014 C 73 S Ryd( 3S) 0.00063 1.08178 1015 C 73 S Ryd( 4S) 0.00001 23.25135 1016 C 73 px Val( 2p) 1.14609 -0.06828 1017 C 73 px Ryd( 3p) 0.00138 0.60574 1018 C 73 px Ryd( 4p) 0.00009 3.16010 1019 C 73 py Val( 2p) 1.18261 -0.06914 1020 C 73 py Ryd( 3p) 0.00249 0.63747 1021 C 73 py Ryd( 4p) 0.00003 3.26557 1022 C 73 pz Val( 2p) 1.13584 -0.06764 1023 C 73 pz Ryd( 3p) 0.00197 0.63856 1024 C 73 pz Ryd( 4p) 0.00009 3.09706 1025 C 73 dxy Ryd( 3d) 0.00051 1.50325 1026 C 73 dxy Ryd( 4d) 0.00005 2.94374 1027 C 73 dxz Ryd( 3d) 0.00094 1.62225 1028 C 73 dxz Ryd( 4d) 0.00008 3.10102 1029 C 73 dyz Ryd( 3d) 0.00093 1.61372 1030 C 73 dyz Ryd( 4d) 0.00007 3.13600 1031 C 73 dx2y2 Ryd( 3d) 0.00117 1.68442 1032 C 73 dx2y2 Ryd( 4d) 0.00008 3.25134 1033 C 73 dz2 Ryd( 3d) 0.00097 1.62220 1034 C 73 dz2 Ryd( 4d) 0.00006 3.15598 1035 H 74 S Val( 1S) 0.80965 0.03539 1036 H 74 S Ryd( 2S) 0.00172 0.61551 1037 H 74 S Ryd( 3S) 0.00020 2.05024 1038 H 74 px Ryd( 2p) 0.00025 2.76591 1039 H 74 py Ryd( 2p) 0.00013 1.98197 1040 H 74 pz Ryd( 2p) 0.00018 2.04823 1041 H 75 S Val( 1S) 0.80230 0.03909 1042 H 75 S Ryd( 2S) 0.00173 0.52494 1043 H 75 S Ryd( 3S) 0.00016 2.17048 1044 H 75 px Ryd( 2p) 0.00011 2.02556 1045 H 75 py Ryd( 2p) 0.00025 2.76578 1046 H 75 pz Ryd( 2p) 0.00017 2.06317 1047 H 76 S Val( 1S) 0.78612 0.06044 1048 H 76 S Ryd( 2S) 0.00232 0.68161 1049 H 76 S Ryd( 3S) 0.00016 2.37221 1050 H 76 px Ryd( 2p) 0.00013 2.04981 1051 H 76 py Ryd( 2p) 0.00014 2.19685 1052 H 76 pz Ryd( 2p) 0.00018 2.66924 1053 C 77 S Cor( 1S) 1.99928 -9.75376 1054 C 77 S Val( 2S) 1.08903 -0.22337 1055 C 77 S Ryd( 3S) 0.00044 1.03353 1056 C 77 S Ryd( 4S) 0.00001 23.20734 1057 C 77 px Val( 2p) 1.19257 -0.07291 1058 C 77 px Ryd( 3p) 0.00186 0.59243 1059 C 77 px Ryd( 4p) 0.00003 3.17698 1060 C 77 py Val( 2p) 1.15899 -0.07342 1061 C 77 py Ryd( 3p) 0.00216 0.62194 1062 C 77 py Ryd( 4p) 0.00004 3.24155 1063 C 77 pz Val( 2p) 1.10663 -0.07186 1064 C 77 pz Ryd( 3p) 0.00170 0.53889 1065 C 77 pz Ryd( 4p) 0.00007 3.18739 1066 C 77 dxy Ryd( 3d) 0.00049 1.47502 1067 C 77 dxy Ryd( 4d) 0.00003 2.92313 1068 C 77 dxz Ryd( 3d) 0.00077 1.59303 1069 C 77 dxz Ryd( 4d) 0.00010 3.10288 1070 C 77 dyz Ryd( 3d) 0.00110 1.60171 1071 C 77 dyz Ryd( 4d) 0.00005 3.11088 1072 C 77 dx2y2 Ryd( 3d) 0.00131 1.64878 1073 C 77 dx2y2 Ryd( 4d) 0.00004 3.23903 1074 C 77 dz2 Ryd( 3d) 0.00082 1.58401 1075 C 77 dz2 Ryd( 4d) 0.00010 3.07921 1076 H 78 S Val( 1S) 0.79789 0.04131 1077 H 78 S Ryd( 2S) 0.00139 0.48306 1078 H 78 S Ryd( 3S) 0.00015 2.13502 1079 H 78 px Ryd( 2p) 0.00018 2.21215 1080 H 78 py Ryd( 2p) 0.00015 2.08720 1081 H 78 pz Ryd( 2p) 0.00020 2.45907 1082 H 79 S Val( 1S) 0.80243 0.03478 1083 H 79 S Ryd( 2S) 0.00187 0.54607 1084 H 79 S Ryd( 3S) 0.00013 2.13474 1085 H 79 px Ryd( 2p) 0.00012 1.98460 1086 H 79 py Ryd( 2p) 0.00024 2.71805 1087 H 79 pz Ryd( 2p) 0.00014 2.07950 1088 H 80 S Val( 1S) 0.80951 0.03220 1089 H 80 S Ryd( 2S) 0.00157 0.66069 1090 H 80 S Ryd( 3S) 0.00017 1.99015 1091 H 80 px Ryd( 2p) 0.00022 2.64222 1092 H 80 py Ryd( 2p) 0.00014 1.97921 1093 H 80 pz Ryd( 2p) 0.00017 2.12063 1094 C 81 S Cor( 1S) 1.99910 -9.77751 1095 C 81 S Val( 2S) 0.95842 -0.18721 1096 C 81 S Ryd( 3S) 0.00100 1.17766 1097 C 81 S Ryd( 4S) 0.00001 23.27031 1098 C 81 px Val( 2p) 1.12210 -0.07861 1099 C 81 px Ryd( 3p) 0.00332 0.78284 1100 C 81 px Ryd( 4p) 0.00013 3.36912 1101 C 81 py Val( 2p) 1.06369 -0.07982 1102 C 81 py Ryd( 3p) 0.00356 0.82808 1103 C 81 py Ryd( 4p) 0.00019 3.37380 1104 C 81 pz Val( 2p) 1.08961 -0.08409 1105 C 81 pz Ryd( 3p) 0.00228 0.79692 1106 C 81 pz Ryd( 4p) 0.00020 3.27992 1107 C 81 dxy Ryd( 3d) 0.00123 2.10095 1108 C 81 dxy Ryd( 4d) 0.00011 3.14329 1109 C 81 dxz Ryd( 3d) 0.00102 2.07775 1110 C 81 dxz Ryd( 4d) 0.00013 3.01804 1111 C 81 dyz Ryd( 3d) 0.00080 2.03813 1112 C 81 dyz Ryd( 4d) 0.00018 2.97198 1113 C 81 dx2y2 Ryd( 3d) 0.00025 2.04123 1114 C 81 dx2y2 Ryd( 4d) 0.00042 2.73074 1115 C 81 dz2 Ryd( 3d) 0.00044 2.00426 1116 C 81 dz2 Ryd( 4d) 0.00028 2.76142 1117 H 82 S Val( 1S) 0.77164 0.06311 1118 H 82 S Ryd( 2S) 0.00443 0.79441 1119 H 82 S Ryd( 3S) 0.00025 2.66207 1120 H 82 px Ryd( 2p) 0.00019 2.71667 1121 H 82 py Ryd( 2p) 0.00022 2.43201 1122 H 82 pz Ryd( 2p) 0.00020 2.45053 1123 C 83 S Cor( 1S) 1.99927 -9.75943 1124 C 83 S Val( 2S) 1.08668 -0.22786 1125 C 83 S Ryd( 3S) 0.00051 1.05789 1126 C 83 S Ryd( 4S) 0.00001 23.21261 1127 C 83 px Val( 2p) 1.17397 -0.07800 1128 C 83 px Ryd( 3p) 0.00193 0.63074 1129 C 83 px Ryd( 4p) 0.00004 3.19157 1130 C 83 py Val( 2p) 1.13197 -0.07944 1131 C 83 py Ryd( 3p) 0.00176 0.57838 1132 C 83 py Ryd( 4p) 0.00006 3.21948 1133 C 83 pz Val( 2p) 1.16096 -0.07899 1134 C 83 pz Ryd( 3p) 0.00209 0.62150 1135 C 83 pz Ryd( 4p) 0.00004 3.20763 1136 C 83 dxy Ryd( 3d) 0.00131 1.65876 1137 C 83 dxy Ryd( 4d) 0.00007 3.27375 1138 C 83 dxz Ryd( 3d) 0.00113 1.61237 1139 C 83 dxz Ryd( 4d) 0.00008 3.19159 1140 C 83 dyz Ryd( 3d) 0.00132 1.59067 1141 C 83 dyz Ryd( 4d) 0.00003 3.19881 1142 C 83 dx2y2 Ryd( 3d) 0.00031 1.43794 1143 C 83 dx2y2 Ryd( 4d) 0.00006 2.91741 1144 C 83 dz2 Ryd( 3d) 0.00054 1.51012 1145 C 83 dz2 Ryd( 4d) 0.00008 3.04208 1146 H 84 S Val( 1S) 0.79806 0.03960 1147 H 84 S Ryd( 2S) 0.00219 0.82062 1148 H 84 S Ryd( 3S) 0.00021 2.14779 1149 H 84 px Ryd( 2p) 0.00018 2.14956 1150 H 84 py Ryd( 2p) 0.00013 2.18409 1151 H 84 pz Ryd( 2p) 0.00022 2.55218 1152 H 85 S Val( 1S) 0.80137 0.02927 1153 H 85 S Ryd( 2S) 0.00180 0.60392 1154 H 85 S Ryd( 3S) 0.00013 2.11165 1155 H 85 px Ryd( 2p) 0.00015 2.32291 1156 H 85 py Ryd( 2p) 0.00022 2.40518 1157 H 85 pz Ryd( 2p) 0.00014 2.07980 1158 H 86 S Val( 1S) 0.80635 0.02862 1159 H 86 S Ryd( 2S) 0.00150 0.69992 1160 H 86 S Ryd( 3S) 0.00018 1.97517 1161 H 86 px Ryd( 2p) 0.00020 2.37561 1162 H 86 py Ryd( 2p) 0.00018 2.22334 1163 H 86 pz Ryd( 2p) 0.00015 2.18592 1164 C 87 S Cor( 1S) 1.99928 -9.75852 1165 C 87 S Val( 2S) 1.08883 -0.22649 1166 C 87 S Ryd( 3S) 0.00070 1.05896 1167 C 87 S Ryd( 4S) 0.00001 23.19726 1168 C 87 px Val( 2p) 1.17482 -0.08004 1169 C 87 px Ryd( 3p) 0.00171 0.61958 1170 C 87 px Ryd( 4p) 0.00003 3.20644 1171 C 87 py Val( 2p) 1.17379 -0.07730 1172 C 87 py Ryd( 3p) 0.00239 0.60349 1173 C 87 py Ryd( 4p) 0.00003 3.22889 1174 C 87 pz Val( 2p) 1.11021 -0.07464 1175 C 87 pz Ryd( 3p) 0.00146 0.55671 1176 C 87 pz Ryd( 4p) 0.00008 3.17329 1177 C 87 dxy Ryd( 3d) 0.00142 1.63753 1178 C 87 dxy Ryd( 4d) 0.00004 3.24631 1179 C 87 dxz Ryd( 3d) 0.00119 1.63302 1180 C 87 dxz Ryd( 4d) 0.00004 3.19038 1181 C 87 dyz Ryd( 3d) 0.00108 1.62060 1182 C 87 dyz Ryd( 4d) 0.00007 3.15971 1183 C 87 dx2y2 Ryd( 3d) 0.00032 1.45470 1184 C 87 dx2y2 Ryd( 4d) 0.00004 2.90330 1185 C 87 dz2 Ryd( 3d) 0.00057 1.50619 1186 C 87 dz2 Ryd( 4d) 0.00012 2.95745 1187 H 88 S Val( 1S) 0.80370 0.03160 1188 H 88 S Ryd( 2S) 0.00169 0.62148 1189 H 88 S Ryd( 3S) 0.00018 2.00101 1190 H 88 px Ryd( 2p) 0.00017 2.34006 1191 H 88 py Ryd( 2p) 0.00014 2.11219 1192 H 88 pz Ryd( 2p) 0.00021 2.30461 1193 H 89 S Val( 1S) 0.80344 0.02913 1194 H 89 S Ryd( 2S) 0.00191 0.55363 1195 H 89 S Ryd( 3S) 0.00015 2.15952 1196 H 89 px Ryd( 2p) 0.00017 2.31348 1197 H 89 py Ryd( 2p) 0.00021 2.37929 1198 H 89 pz Ryd( 2p) 0.00012 2.09527 1199 H 90 S Val( 1S) 0.79354 0.04674 1200 H 90 S Ryd( 2S) 0.00107 0.90763 1201 H 90 S Ryd( 3S) 0.00026 1.86668 1202 H 90 px Ryd( 2p) 0.00018 2.14991 1203 H 90 py Ryd( 2p) 0.00019 2.34073 1204 H 90 pz Ryd( 2p) 0.00018 2.24320 1205 C 91 S Cor( 1S) 1.99868 -9.78726 1206 C 91 S Val( 2S) 0.95358 -0.17726 1207 C 91 S Ryd( 3S) 0.00269 1.59368 1208 C 91 S Ryd( 4S) 0.00002 22.69157 1209 C 91 px Val( 2p) 1.09400 -0.10106 1210 C 91 px Ryd( 3p) 0.00451 0.85994 1211 C 91 px Ryd( 4p) 0.00007 3.11737 1212 C 91 py Val( 2p) 1.11151 -0.08485 1213 C 91 py Ryd( 3p) 0.00409 1.07823 1214 C 91 py Ryd( 4p) 0.00011 3.28440 1215 C 91 pz Val( 2p) 1.15717 -0.12962 1216 C 91 pz Ryd( 3p) 0.00612 1.08831 1217 C 91 pz Ryd( 4p) 0.00008 3.27867 1218 C 91 dxy Ryd( 3d) 0.00078 1.79059 1219 C 91 dxy Ryd( 4d) 0.00030 3.42446 1220 C 91 dxz Ryd( 3d) 0.00133 1.53906 1221 C 91 dxz Ryd( 4d) 0.00022 3.54504 1222 C 91 dyz Ryd( 3d) 0.00165 1.59982 1223 C 91 dyz Ryd( 4d) 0.00040 3.52185 1224 C 91 dx2y2 Ryd( 3d) 0.00065 1.55245 1225 C 91 dx2y2 Ryd( 4d) 0.00026 3.49536 1226 C 91 dz2 Ryd( 3d) 0.00140 1.42700 1227 C 91 dz2 Ryd( 4d) 0.00038 3.44383 1228 C 92 S Cor( 1S) 1.99883 -9.77312 1229 C 92 S Val( 2S) 0.87119 -0.11735 1230 C 92 S Ryd( 3S) 0.00221 1.23268 1231 C 92 S Ryd( 4S) 0.00002 21.81594 1232 C 92 px Val( 2p) 1.01170 -0.07355 1233 C 92 px Ryd( 3p) 0.00508 0.90396 1234 C 92 px Ryd( 4p) 0.00005 3.25560 1235 C 92 py Val( 2p) 1.06013 -0.05681 1236 C 92 py Ryd( 3p) 0.00492 1.17627 1237 C 92 py Ryd( 4p) 0.00015 3.52507 1238 C 92 pz Val( 2p) 1.03582 -0.06063 1239 C 92 pz Ryd( 3p) 0.00529 1.00922 1240 C 92 pz Ryd( 4p) 0.00011 3.43684 1241 C 92 dxy Ryd( 3d) 0.00054 1.71162 1242 C 92 dxy Ryd( 4d) 0.00031 3.44016 1243 C 92 dxz Ryd( 3d) 0.00075 1.79874 1244 C 92 dxz Ryd( 4d) 0.00028 3.43589 1245 C 92 dyz Ryd( 3d) 0.00062 2.10127 1246 C 92 dyz Ryd( 4d) 0.00058 3.45420 1247 C 92 dx2y2 Ryd( 3d) 0.00055 1.76037 1248 C 92 dx2y2 Ryd( 4d) 0.00042 3.36870 1249 C 92 dz2 Ryd( 3d) 0.00048 1.65729 1250 C 92 dz2 Ryd( 4d) 0.00035 3.30996 1251 C 93 S Cor( 1S) 1.99896 -9.75700 1252 C 93 S Val( 2S) 0.93897 -0.14227 1253 C 93 S Ryd( 3S) 0.00168 1.42316 1254 C 93 S Ryd( 4S) 0.00002 21.18583 1255 C 93 px Val( 2p) 1.04714 -0.07515 1256 C 93 px Ryd( 3p) 0.00185 0.88097 1257 C 93 px Ryd( 4p) 0.00009 3.04833 1258 C 93 py Val( 2p) 1.15003 -0.04850 1259 C 93 py Ryd( 3p) 0.00543 1.21905 1260 C 93 py Ryd( 4p) 0.00008 3.16007 1261 C 93 pz Val( 2p) 1.05571 -0.06086 1262 C 93 pz Ryd( 3p) 0.00227 0.90932 1263 C 93 pz Ryd( 4p) 0.00013 3.17302 1264 C 93 dxy Ryd( 3d) 0.00067 1.72420 1265 C 93 dxy Ryd( 4d) 0.00015 3.28400 1266 C 93 dxz Ryd( 3d) 0.00096 2.15889 1267 C 93 dxz Ryd( 4d) 0.00023 3.39517 1268 C 93 dyz Ryd( 3d) 0.00063 1.86858 1269 C 93 dyz Ryd( 4d) 0.00020 3.39213 1270 C 93 dx2y2 Ryd( 3d) 0.00058 1.60471 1271 C 93 dx2y2 Ryd( 4d) 0.00025 3.25262 1272 C 93 dz2 Ryd( 3d) 0.00047 1.66018 1273 C 93 dz2 Ryd( 4d) 0.00024 3.25535 1274 H 94 S Val( 1S) 0.79633 0.04590 1275 H 94 S Ryd( 2S) 0.00302 0.53361 1276 H 94 S Ryd( 3S) 0.00024 2.27881 1277 H 94 px Ryd( 2p) 0.00021 2.22531 1278 H 94 py Ryd( 2p) 0.00027 2.75770 1279 H 94 pz Ryd( 2p) 0.00014 2.36729 1280 C 95 S Cor( 1S) 1.99906 -9.76369 1281 C 95 S Val( 2S) 0.94739 -0.14916 1282 C 95 S Ryd( 3S) 0.00127 1.48457 1283 C 95 S Ryd( 4S) 0.00002 20.57077 1284 C 95 px Val( 2p) 1.03192 -0.07434 1285 C 95 px Ryd( 3p) 0.00240 0.85277 1286 C 95 px Ryd( 4p) 0.00011 2.83695 1287 C 95 py Val( 2p) 1.07977 -0.04488 1288 C 95 py Ryd( 3p) 0.00385 1.09216 1289 C 95 py Ryd( 4p) 0.00012 3.01514 1290 C 95 pz Val( 2p) 1.10019 -0.05966 1291 C 95 pz Ryd( 3p) 0.00455 1.13320 1292 C 95 pz Ryd( 4p) 0.00010 2.86493 1293 C 95 dxy Ryd( 3d) 0.00063 2.06871 1294 C 95 dxy Ryd( 4d) 0.00031 3.16678 1295 C 95 dxz Ryd( 3d) 0.00091 1.92313 1296 C 95 dxz Ryd( 4d) 0.00012 3.22300 1297 C 95 dyz Ryd( 3d) 0.00065 1.84524 1298 C 95 dyz Ryd( 4d) 0.00029 3.30482 1299 C 95 dx2y2 Ryd( 3d) 0.00058 1.87515 1300 C 95 dx2y2 Ryd( 4d) 0.00015 3.17031 1301 C 95 dz2 Ryd( 3d) 0.00042 1.69875 1302 C 95 dz2 Ryd( 4d) 0.00020 3.03814 1303 H 96 S Val( 1S) 0.79686 0.04115 1304 H 96 S Ryd( 2S) 0.00184 0.50135 1305 H 96 S Ryd( 3S) 0.00020 2.21253 1306 H 96 px Ryd( 2p) 0.00018 2.18799 1307 H 96 py Ryd( 2p) 0.00014 2.51043 1308 H 96 pz Ryd( 2p) 0.00025 2.47739 1309 C 97 S Cor( 1S) 1.99896 -9.75704 1310 C 97 S Val( 2S) 0.93883 -0.14243 1311 C 97 S Ryd( 3S) 0.00169 1.46300 1312 C 97 S Ryd( 4S) 0.00002 21.18830 1313 C 97 px Val( 2p) 1.08036 -0.07704 1314 C 97 px Ryd( 3p) 0.00318 0.89612 1315 C 97 px Ryd( 4p) 0.00007 2.94890 1316 C 97 py Val( 2p) 1.08202 -0.04802 1317 C 97 py Ryd( 3p) 0.00295 1.16496 1318 C 97 py Ryd( 4p) 0.00013 3.32572 1319 C 97 pz Val( 2p) 1.09375 -0.06152 1320 C 97 pz Ryd( 3p) 0.00357 0.96463 1321 C 97 pz Ryd( 4p) 0.00011 3.10650 1322 C 97 dxy Ryd( 3d) 0.00066 1.74507 1323 C 97 dxy Ryd( 4d) 0.00017 3.32627 1324 C 97 dxz Ryd( 3d) 0.00097 1.68969 1325 C 97 dxz Ryd( 4d) 0.00019 3.35956 1326 C 97 dyz Ryd( 3d) 0.00063 1.98171 1327 C 97 dyz Ryd( 4d) 0.00040 3.39168 1328 C 97 dx2y2 Ryd( 3d) 0.00060 1.91111 1329 C 97 dx2y2 Ryd( 4d) 0.00020 3.27684 1330 C 97 dz2 Ryd( 3d) 0.00048 1.68236 1331 C 97 dz2 Ryd( 4d) 0.00012 3.21425 1332 H 98 S Val( 1S) 0.79553 0.04611 1333 H 98 S Ryd( 2S) 0.00293 0.52964 1334 H 98 S Ryd( 3S) 0.00025 2.27639 1335 H 98 px Ryd( 2p) 0.00027 2.32254 1336 H 98 py Ryd( 2p) 0.00014 2.54107 1337 H 98 pz Ryd( 2p) 0.00021 2.48612 1338 C 99 S Cor( 1S) 1.99883 -9.77238 1339 C 99 S Val( 2S) 0.86942 -0.11598 1340 C 99 S Ryd( 3S) 0.00212 1.23151 1341 C 99 S Ryd( 4S) 0.00002 21.92234 1342 C 99 px Val( 2p) 1.01841 -0.07973 1343 C 99 px Ryd( 3p) 0.00449 0.89082 1344 C 99 px Ryd( 4p) 0.00008 3.24854 1345 C 99 py Val( 2p) 1.05372 -0.04963 1346 C 99 py Ryd( 3p) 0.00590 1.18779 1347 C 99 py Ryd( 4p) 0.00009 3.52295 1348 C 99 pz Val( 2p) 1.04260 -0.06422 1349 C 99 pz Ryd( 3p) 0.00472 1.01071 1350 C 99 pz Ryd( 4p) 0.00014 3.44029 1351 C 99 dxy Ryd( 3d) 0.00061 1.66370 1352 C 99 dxy Ryd( 4d) 0.00034 3.44626 1353 C 99 dxz Ryd( 3d) 0.00083 1.99289 1354 C 99 dxz Ryd( 4d) 0.00038 3.34408 1355 C 99 dyz Ryd( 3d) 0.00066 1.92032 1356 C 99 dyz Ryd( 4d) 0.00044 3.59687 1357 C 99 dx2y2 Ryd( 3d) 0.00047 1.65946 1358 C 99 dx2y2 Ryd( 4d) 0.00040 3.43094 1359 C 99 dz2 Ryd( 3d) 0.00040 1.69711 1360 C 99 dz2 Ryd( 4d) 0.00042 3.33126 1361 C 100 S Cor( 1S) 1.99911 -9.77215 1362 C 100 S Val( 2S) 0.96024 -0.18096 1363 C 100 S Ryd( 3S) 0.00099 1.17678 1364 C 100 S Ryd( 4S) 0.00001 23.26373 1365 C 100 px Val( 2p) 1.04994 -0.07158 1366 C 100 px Ryd( 3p) 0.00201 0.77489 1367 C 100 px Ryd( 4p) 0.00015 3.32493 1368 C 100 py Val( 2p) 1.09105 -0.07235 1369 C 100 py Ryd( 3p) 0.00461 0.87153 1370 C 100 py Ryd( 4p) 0.00015 3.32870 1371 C 100 pz Val( 2p) 1.11571 -0.07013 1372 C 100 pz Ryd( 3p) 0.00332 0.78341 1373 C 100 pz Ryd( 4p) 0.00015 3.34541 1374 C 100 dxy Ryd( 3d) 0.00076 2.05682 1375 C 100 dxy Ryd( 4d) 0.00023 3.00629 1376 C 100 dxz Ryd( 3d) 0.00103 2.09192 1377 C 100 dxz Ryd( 4d) 0.00011 3.23116 1378 C 100 dyz Ryd( 3d) 0.00122 2.11340 1379 C 100 dyz Ryd( 4d) 0.00011 3.03403 1380 C 100 dx2y2 Ryd( 3d) 0.00050 2.02029 1381 C 100 dx2y2 Ryd( 4d) 0.00027 2.80162 1382 C 100 dz2 Ryd( 3d) 0.00030 2.01629 1383 C 100 dz2 Ryd( 4d) 0.00024 2.63988 1384 H 101 S Val( 1S) 0.77104 0.07622 1385 H 101 S Ryd( 2S) 0.00613 0.72356 1386 H 101 S Ryd( 3S) 0.00017 2.63949 1387 H 101 px Ryd( 2p) 0.00018 2.39551 1388 H 101 py Ryd( 2p) 0.00020 2.56279 1389 H 101 pz Ryd( 2p) 0.00020 2.65790 1390 C 102 S Cor( 1S) 1.99926 -9.75409 1391 C 102 S Val( 2S) 1.08819 -0.22210 1392 C 102 S Ryd( 3S) 0.00058 1.08295 1393 C 102 S Ryd( 4S) 0.00001 23.20275 1394 C 102 px Val( 2p) 1.17972 -0.06957 1395 C 102 px Ryd( 3p) 0.00228 0.65002 1396 C 102 px Ryd( 4p) 0.00003 3.23045 1397 C 102 py Val( 2p) 1.10474 -0.07327 1398 C 102 py Ryd( 3p) 0.00118 0.56173 1399 C 102 py Ryd( 4p) 0.00008 3.16789 1400 C 102 pz Val( 2p) 1.17381 -0.07347 1401 C 102 pz Ryd( 3p) 0.00178 0.62124 1402 C 102 pz Ryd( 4p) 0.00003 3.20645 1403 C 102 dxy Ryd( 3d) 0.00097 1.55794 1404 C 102 dxy Ryd( 4d) 0.00006 3.13035 1405 C 102 dxz Ryd( 3d) 0.00130 1.64179 1406 C 102 dxz Ryd( 4d) 0.00006 3.28900 1407 C 102 dyz Ryd( 3d) 0.00136 1.61572 1408 C 102 dyz Ryd( 4d) 0.00005 3.26048 1409 C 102 dx2y2 Ryd( 3d) 0.00084 1.53024 1410 C 102 dx2y2 Ryd( 4d) 0.00005 3.10801 1411 C 102 dz2 Ryd( 3d) 0.00033 1.43748 1412 C 102 dz2 Ryd( 4d) 0.00006 2.95255 1413 H 103 S Val( 1S) 0.80136 0.04560 1414 H 103 S Ryd( 2S) 0.00200 0.86367 1415 H 103 S Ryd( 3S) 0.00023 2.00867 1416 H 103 px Ryd( 2p) 0.00019 2.47485 1417 H 103 py Ryd( 2p) 0.00015 2.11408 1418 H 103 pz Ryd( 2p) 0.00017 2.25678 1419 H 104 S Val( 1S) 0.80298 0.03642 1420 H 104 S Ryd( 2S) 0.00180 0.66568 1421 H 104 S Ryd( 3S) 0.00014 2.05357 1422 H 104 px Ryd( 2p) 0.00015 2.33826 1423 H 104 py Ryd( 2p) 0.00017 2.21879 1424 H 104 pz Ryd( 2p) 0.00017 2.27241 1425 H 105 S Val( 1S) 0.80871 0.03217 1426 H 105 S Ryd( 2S) 0.00159 0.66145 1427 H 105 S Ryd( 3S) 0.00017 2.01632 1428 H 105 px Ryd( 2p) 0.00014 2.02608 1429 H 105 py Ryd( 2p) 0.00021 2.41486 1430 H 105 pz Ryd( 2p) 0.00017 2.35150 1431 C 106 S Cor( 1S) 1.99927 -9.74815 1432 C 106 S Val( 2S) 1.08887 -0.21700 1433 C 106 S Ryd( 3S) 0.00063 1.11433 1434 C 106 S Ryd( 4S) 0.00001 23.20935 1435 C 106 px Val( 2p) 1.10986 -0.07027 1436 C 106 px Ryd( 3p) 0.00162 0.67124 1437 C 106 px Ryd( 4p) 0.00005 3.15049 1438 C 106 py Val( 2p) 1.19622 -0.06545 1439 C 106 py Ryd( 3p) 0.00240 0.72447 1440 C 106 py Ryd( 4p) 0.00008 3.11900 1441 C 106 pz Val( 2p) 1.15733 -0.06658 1442 C 106 pz Ryd( 3p) 0.00153 0.68688 1443 C 106 pz Ryd( 4p) 0.00009 3.11783 1444 C 106 dxy Ryd( 3d) 0.00113 1.63689 1445 C 106 dxy Ryd( 4d) 0.00006 3.17834 1446 C 106 dxz Ryd( 3d) 0.00131 1.69955 1447 C 106 dxz Ryd( 4d) 0.00006 3.24574 1448 C 106 dyz Ryd( 3d) 0.00118 1.68263 1449 C 106 dyz Ryd( 4d) 0.00007 3.21702 1450 C 106 dx2y2 Ryd( 3d) 0.00065 1.55254 1451 C 106 dx2y2 Ryd( 4d) 0.00004 3.01289 1452 C 106 dz2 Ryd( 3d) 0.00030 1.49404 1453 C 106 dz2 Ryd( 4d) 0.00008 2.89229 1454 H 107 S Val( 1S) 0.80452 0.04103 1455 H 107 S Ryd( 2S) 0.00280 0.54918 1456 H 107 S Ryd( 3S) 0.00028 2.32599 1457 H 107 px Ryd( 2p) 0.00021 2.48936 1458 H 107 py Ryd( 2p) 0.00015 2.22175 1459 H 107 pz Ryd( 2p) 0.00013 2.26158 1460 H 108 S Val( 1S) 0.78241 0.06064 1461 H 108 S Ryd( 2S) 0.00275 0.61877 1462 H 108 S Ryd( 3S) 0.00022 2.34465 1463 H 108 px Ryd( 2p) 0.00022 2.26535 1464 H 108 py Ryd( 2p) 0.00017 2.51995 1465 H 108 pz Ryd( 2p) 0.00015 2.18496 1466 H 109 S Val( 1S) 0.81138 0.03709 1467 H 109 S Ryd( 2S) 0.00159 0.63903 1468 H 109 S Ryd( 3S) 0.00020 2.05175 1469 H 109 px Ryd( 2p) 0.00019 2.09987 1470 H 109 py Ryd( 2p) 0.00021 2.26411 1471 H 109 pz Ryd( 2p) 0.00025 2.47687 1472 C 110 S Cor( 1S) 1.99909 -9.77281 1473 C 110 S Val( 2S) 0.95590 -0.17986 1474 C 110 S Ryd( 3S) 0.00093 1.21331 1475 C 110 S Ryd( 4S) 0.00001 23.29285 1476 C 110 px Val( 2p) 1.08595 -0.07703 1477 C 110 px Ryd( 3p) 0.00339 0.80409 1478 C 110 px Ryd( 4p) 0.00019 3.35701 1479 C 110 py Val( 2p) 1.06565 -0.07044 1480 C 110 py Ryd( 3p) 0.00192 0.78350 1481 C 110 py Ryd( 4p) 0.00016 3.46078 1482 C 110 pz Val( 2p) 1.11874 -0.07738 1483 C 110 pz Ryd( 3p) 0.00441 0.87456 1484 C 110 pz Ryd( 4p) 0.00015 3.37659 1485 C 110 dxy Ryd( 3d) 0.00064 2.01268 1486 C 110 dxy Ryd( 4d) 0.00029 2.83897 1487 C 110 dxz Ryd( 3d) 0.00083 2.02576 1488 C 110 dxz Ryd( 4d) 0.00031 2.87214 1489 C 110 dyz Ryd( 3d) 0.00064 2.05704 1490 C 110 dyz Ryd( 4d) 0.00025 3.03572 1491 C 110 dx2y2 Ryd( 3d) 0.00102 2.03884 1492 C 110 dx2y2 Ryd( 4d) 0.00010 3.21234 1493 C 110 dz2 Ryd( 3d) 0.00074 2.02517 1494 C 110 dz2 Ryd( 4d) 0.00015 2.95564 1495 H 111 S Val( 1S) 0.77202 0.07226 1496 H 111 S Ryd( 2S) 0.00705 0.89435 1497 H 111 S Ryd( 3S) 0.00027 2.77989 1498 H 111 px Ryd( 2p) 0.00021 2.52083 1499 H 111 py Ryd( 2p) 0.00015 2.54754 1500 H 111 pz Ryd( 2p) 0.00023 2.63095 1501 C 112 S Cor( 1S) 1.99926 -9.74874 1502 C 112 S Val( 2S) 1.08700 -0.21716 1503 C 112 S Ryd( 3S) 0.00063 1.11118 1504 C 112 S Ryd( 4S) 0.00001 23.23699 1505 C 112 px Val( 2p) 1.06494 -0.06988 1506 C 112 px Ryd( 3p) 0.00121 0.56244 1507 C 112 px Ryd( 4p) 0.00011 3.14735 1508 C 112 py Val( 2p) 1.20150 -0.06947 1509 C 112 py Ryd( 3p) 0.00243 0.66818 1510 C 112 py Ryd( 4p) 0.00003 3.25450 1511 C 112 pz Val( 2p) 1.20067 -0.06839 1512 C 112 pz Ryd( 3p) 0.00242 0.67616 1513 C 112 pz Ryd( 4p) 0.00006 3.19651 1514 C 112 dxy Ryd( 3d) 0.00040 1.53010 1515 C 112 dxy Ryd( 4d) 0.00014 2.99251 1516 C 112 dxz Ryd( 3d) 0.00076 1.59430 1517 C 112 dxz Ryd( 4d) 0.00006 3.11894 1518 C 112 dyz Ryd( 3d) 0.00114 1.59485 1519 C 112 dyz Ryd( 4d) 0.00004 3.15284 1520 C 112 dx2y2 Ryd( 3d) 0.00122 1.69039 1521 C 112 dx2y2 Ryd( 4d) 0.00004 3.25701 1522 C 112 dz2 Ryd( 3d) 0.00098 1.60102 1523 C 112 dz2 Ryd( 4d) 0.00006 3.13378 1524 H 113 S Val( 1S) 0.80817 0.03551 1525 H 113 S Ryd( 2S) 0.00165 0.62617 1526 H 113 S Ryd( 3S) 0.00020 2.05391 1527 H 113 px Ryd( 2p) 0.00021 2.38759 1528 H 113 py Ryd( 2p) 0.00014 2.07470 1529 H 113 pz Ryd( 2p) 0.00020 2.36014 1530 H 114 S Val( 1S) 0.80302 0.03823 1531 H 114 S Ryd( 2S) 0.00165 0.57635 1532 H 114 S Ryd( 3S) 0.00015 2.15420 1533 H 114 px Ryd( 2p) 0.00018 2.22876 1534 H 114 py Ryd( 2p) 0.00023 2.67770 1535 H 114 pz Ryd( 2p) 0.00016 1.99708 1536 H 115 S Val( 1S) 0.78435 0.06269 1537 H 115 S Ryd( 2S) 0.00232 0.69365 1538 H 115 S Ryd( 3S) 0.00018 2.37635 1539 H 115 px Ryd( 2p) 0.00013 2.17508 1540 H 115 py Ryd( 2p) 0.00014 2.20942 1541 H 115 pz Ryd( 2p) 0.00018 2.58830 1542 C 116 S Cor( 1S) 1.99927 -9.75368 1543 C 116 S Val( 2S) 1.08768 -0.22303 1544 C 116 S Ryd( 3S) 0.00047 1.11738 1545 C 116 S Ryd( 4S) 0.00001 23.15388 1546 C 116 px Val( 2p) 1.20159 -0.07220 1547 C 116 px Ryd( 3p) 0.00250 0.64591 1548 C 116 px Ryd( 4p) 0.00001 3.22928 1549 C 116 py Val( 2p) 1.15725 -0.07621 1550 C 116 py Ryd( 3p) 0.00192 0.63038 1551 C 116 py Ryd( 4p) 0.00004 3.24394 1552 C 116 pz Val( 2p) 1.10413 -0.07199 1553 C 116 pz Ryd( 3p) 0.00111 0.57205 1554 C 116 pz Ryd( 4p) 0.00009 3.17932 1555 C 116 dxy Ryd( 3d) 0.00049 1.48938 1556 C 116 dxy Ryd( 4d) 0.00005 3.01478 1557 C 116 dxz Ryd( 3d) 0.00086 1.58501 1558 C 116 dxz Ryd( 4d) 0.00009 3.15509 1559 C 116 dyz Ryd( 3d) 0.00111 1.56645 1560 C 116 dyz Ryd( 4d) 0.00003 3.13816 1561 C 116 dx2y2 Ryd( 3d) 0.00135 1.61593 1562 C 116 dx2y2 Ryd( 4d) 0.00005 3.25314 1563 C 116 dz2 Ryd( 3d) 0.00076 1.54734 1564 C 116 dz2 Ryd( 4d) 0.00012 3.07994 1565 H 117 S Val( 1S) 0.79358 0.04770 1566 H 117 S Ryd( 2S) 0.00121 0.69802 1567 H 117 S Ryd( 3S) 0.00019 2.08356 1568 H 117 px Ryd( 2p) 0.00026 2.67781 1569 H 117 py Ryd( 2p) 0.00014 2.02364 1570 H 117 pz Ryd( 2p) 0.00014 2.15148 1571 H 118 S Val( 1S) 0.80262 0.03377 1572 H 118 S Ryd( 2S) 0.00165 0.59352 1573 H 118 S Ryd( 3S) 0.00013 2.12314 1574 H 118 px Ryd( 2p) 0.00016 1.98854 1575 H 118 py Ryd( 2p) 0.00024 2.76244 1576 H 118 pz Ryd( 2p) 0.00013 2.08263 1577 H 119 S Val( 1S) 0.80789 0.03302 1578 H 119 S Ryd( 2S) 0.00148 0.67690 1579 H 119 S Ryd( 3S) 0.00017 2.00271 1580 H 119 px Ryd( 2p) 0.00014 2.22350 1581 H 119 py Ryd( 2p) 0.00015 2.05739 1582 H 119 pz Ryd( 2p) 0.00025 2.50600 [ 46 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on P 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 9 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 38 1 low occupancy (<1.9990e) core orbital found on C 40 1 low occupancy (<1.9990e) core orbital found on P 61 1 low occupancy (<1.9990e) core orbital found on C 62 1 low occupancy (<1.9990e) core orbital found on C 63 1 low occupancy (<1.9990e) core orbital found on C 64 1 low occupancy (<1.9990e) core orbital found on C 68 1 low occupancy (<1.9990e) core orbital found on C 70 1 low occupancy (<1.9990e) core orbital found on C 91 1 low occupancy (<1.9990e) core orbital found on C 92 1 low occupancy (<1.9990e) core orbital found on C 93 1 low occupancy (<1.9990e) core orbital found on C 97 1 low occupancy (<1.9990e) core orbital found on C 99 WARNING: Population inversion found on atom C 4 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 33 Population inversion found on atom C 40 Population inversion found on atom C 63 Population inversion found on atom C 70 Population inversion found on atom C 71 Population inversion found on atom C 81 Population inversion found on atom C 99 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sn 1 0.66776 46.00000 3.32325 0.00898 49.33224 P 2 0.22571 9.99834 4.72760 0.04836 14.77429 C 3 -0.33075 1.99875 4.30419 0.02781 6.33075 C 4 -0.02020 1.99884 3.99802 0.02334 6.02020 C 5 -0.21221 1.99895 4.19662 0.01664 6.21221 H 6 0.20011 0.00000 0.79634 0.00355 0.79989 C 7 -0.17906 1.99906 4.16338 0.01661 6.17906 H 8 0.19856 0.00000 0.79882 0.00262 0.80144 C 9 -0.21086 1.99896 4.19563 0.01627 6.21086 H 10 0.19809 0.00000 0.79796 0.00395 0.80191 C 11 -0.02217 1.99882 3.99932 0.02403 6.02217 C 12 -0.24061 1.99909 4.22570 0.01583 6.24061 H 13 0.22969 0.00000 0.76524 0.00507 0.77031 C 14 -0.55363 1.99926 4.54310 0.01127 6.55363 H 15 0.19447 0.00000 0.80280 0.00273 0.80553 H 16 0.19250 0.00000 0.80451 0.00299 0.80750 H 17 0.19441 0.00000 0.80211 0.00347 0.80559 C 18 -0.56561 1.99928 4.55502 0.01131 6.56561 H 19 0.19967 0.00000 0.79782 0.00252 0.80033 H 20 0.19738 0.00000 0.80052 0.00210 0.80262 H 21 0.18809 0.00000 0.80954 0.00237 0.81191 C 22 -0.23691 1.99910 4.22154 0.01626 6.23691 H 23 0.21609 0.00000 0.77728 0.00663 0.78391 C 24 -0.56126 1.99927 4.55029 0.01170 6.56126 H 25 0.18807 0.00000 0.80952 0.00241 0.81193 H 26 0.19190 0.00000 0.80552 0.00258 0.80810 H 27 0.21388 0.00000 0.78326 0.00286 0.78612 C 28 -0.55756 1.99929 4.54740 0.01087 6.55756 H 29 0.20039 0.00000 0.79798 0.00163 0.79961 H 30 0.19295 0.00000 0.80452 0.00252 0.80705 H 31 0.19067 0.00000 0.80706 0.00227 0.80933 C 32 -0.31536 1.99872 4.29002 0.02663 6.31536 C 33 -0.03183 1.99882 4.01056 0.02245 6.03183 C 34 -0.20741 1.99896 4.19211 0.01634 6.20741 H 35 0.19759 0.00000 0.79873 0.00368 0.80241 C 36 -0.18439 1.99906 4.16864 0.01670 6.18439 H 37 0.19927 0.00000 0.79811 0.00262 0.80073 C 38 -0.21015 1.99896 4.19499 0.01620 6.21015 H 39 0.19930 0.00000 0.79677 0.00394 0.80070 C 40 -0.01097 1.99885 3.98852 0.02360 6.01097 C 41 -0.21967 1.99910 4.20569 0.01489 6.21967 H 42 0.18286 0.00000 0.81044 0.00670 0.81714 C 43 -0.57607 1.99925 4.56452 0.01230 6.57607 H 44 0.19982 0.00000 0.79759 0.00260 0.80018 H 45 0.19750 0.00000 0.79904 0.00345 0.80250 H 46 0.21313 0.00000 0.78304 0.00382 0.78687 C 47 -0.56546 1.99927 4.55468 0.01151 6.56546 H 48 0.20067 0.00000 0.79654 0.00279 0.79933 H 49 0.19598 0.00000 0.80115 0.00287 0.80402 H 50 0.19298 0.00000 0.80490 0.00212 0.80702 C 51 -0.22886 1.99909 4.21274 0.01704 6.22886 H 52 0.21349 0.00000 0.77824 0.00827 0.78651 C 53 -0.56261 1.99926 4.55175 0.01160 6.56261 H 54 0.18648 0.00000 0.81110 0.00243 0.81352 H 55 0.19215 0.00000 0.80517 0.00267 0.80785 H 56 0.21229 0.00000 0.78481 0.00289 0.78771 C 57 -0.55488 1.99927 4.54470 0.01091 6.55488 H 58 0.19912 0.00000 0.79881 0.00208 0.80088 H 59 0.19304 0.00000 0.80460 0.00236 0.80696 H 60 0.18728 0.00000 0.81041 0.00231 0.81272 P 61 0.24808 9.99791 4.70463 0.04937 14.75192 C 62 -0.34441 1.99871 4.32065 0.02505 6.34441 C 63 -0.00106 1.99883 3.97930 0.02293 6.00106 C 64 -0.20992 1.99896 4.19479 0.01618 6.20992 H 65 0.20075 0.00000 0.79535 0.00389 0.79925 C 66 -0.17352 1.99907 4.15787 0.01659 6.17352 H 67 0.20024 0.00000 0.79716 0.00260 0.79976 C 68 -0.20861 1.99896 4.19335 0.01630 6.20861 H 69 0.19876 0.00000 0.79742 0.00382 0.80124 C 70 -0.00974 1.99885 3.98823 0.02266 6.00974 C 71 -0.23304 1.99909 4.21731 0.01664 6.23304 H 72 0.21655 0.00000 0.77523 0.00822 0.78345 C 73 -0.56397 1.99926 4.55317 0.01154 6.56397 H 74 0.18788 0.00000 0.80965 0.00248 0.81212 H 75 0.19528 0.00000 0.80230 0.00242 0.80472 H 76 0.21095 0.00000 0.78612 0.00293 0.78905 C 77 -0.55761 1.99928 4.54723 0.01111 6.55761 H 78 0.20004 0.00000 0.79789 0.00207 0.79996 H 79 0.19508 0.00000 0.80243 0.00249 0.80492 H 80 0.18822 0.00000 0.80951 0.00227 0.81178 C 81 -0.24846 1.99910 4.23382 0.01554 6.24846 H 82 0.22307 0.00000 0.77164 0.00529 0.77693 C 83 -0.56423 1.99927 4.55358 0.01138 6.56423 H 84 0.19901 0.00000 0.79806 0.00293 0.80099 H 85 0.19619 0.00000 0.80137 0.00244 0.80381 H 86 0.19142 0.00000 0.80635 0.00222 0.80858 C 87 -0.55822 1.99928 4.54765 0.01130 6.55822 H 88 0.19391 0.00000 0.80370 0.00239 0.80609 H 89 0.19399 0.00000 0.80344 0.00257 0.80601 H 90 0.20458 0.00000 0.79354 0.00187 0.79542 C 91 -0.33999 1.99868 4.31626 0.02505 6.33999 C 92 -0.00039 1.99883 3.97884 0.02271 6.00039 C 93 -0.20678 1.99896 4.19185 0.01596 6.20678 H 94 0.19979 0.00000 0.79633 0.00388 0.80021 C 95 -0.17499 1.99906 4.15927 0.01666 6.17499 H 96 0.20053 0.00000 0.79686 0.00261 0.79947 C 97 -0.21006 1.99896 4.19496 0.01614 6.21006 H 98 0.20067 0.00000 0.79553 0.00380 0.79933 C 99 -0.00549 1.99883 3.98416 0.02250 6.00549 C 100 -0.23222 1.99911 4.21695 0.01617 6.23222 H 101 0.22207 0.00000 0.77104 0.00689 0.77793 C 102 -0.55677 1.99926 4.54646 0.01105 6.55677 H 103 0.19591 0.00000 0.80136 0.00273 0.80409 H 104 0.19458 0.00000 0.80298 0.00244 0.80542 H 105 0.18902 0.00000 0.80871 0.00227 0.81098 C 106 -0.56284 1.99927 4.55228 0.01129 6.56284 H 107 0.19191 0.00000 0.80452 0.00358 0.80809 H 108 0.21408 0.00000 0.78241 0.00351 0.78592 H 109 0.18619 0.00000 0.81138 0.00244 0.81381 C 110 -0.24147 1.99909 4.22624 0.01614 6.24147 H 111 0.22007 0.00000 0.77202 0.00791 0.77993 C 112 -0.56513 1.99926 4.55412 0.01175 6.56513 H 113 0.18942 0.00000 0.80817 0.00241 0.81058 H 114 0.19462 0.00000 0.80302 0.00236 0.80538 H 115 0.21270 0.00000 0.78435 0.00295 0.78730 C 116 -0.56099 1.99927 4.55065 0.01106 6.56099 H 117 0.20449 0.00000 0.79358 0.00193 0.79551 H 118 0.19507 0.00000 0.80262 0.00232 0.80493 H 119 0.18991 0.00000 0.80789 0.00220 0.81009 ======================================================================= * Total * 0.00000 161.95079 272.92773 1.12148 436.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 115.95079 ( 99.9576% of 116) Valence 272.92773 ( 99.6087% of 274) Natural Minimal Basis 434.87852 ( 99.7428% of 436) Natural Rydberg Basis 1.12148 ( 0.2572% of 436) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sn 1 [core]5S( 1.75)5p( 1.58)6p( 0.01) P 2 [core]3S( 1.49)3p( 3.24)3d( 0.02)4p( 0.02) C 3 [core]2S( 0.96)2p( 3.34)3p( 0.02)3d( 0.01) C 4 [core]2S( 0.87)2p( 3.13)3p( 0.02) C 5 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 6 1S( 0.80) C 7 [core]2S( 0.95)2p( 3.22)3p( 0.01) H 8 1S( 0.80) C 9 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 10 1S( 0.80) C 11 [core]2S( 0.87)2p( 3.13)3p( 0.02) C 12 [core]2S( 0.96)2p( 3.27)3p( 0.01) H 13 1S( 0.77) C 14 [core]2S( 1.09)2p( 3.45)3p( 0.01) H 15 1S( 0.80) H 16 1S( 0.80) H 17 1S( 0.80) C 18 [core]2S( 1.09)2p( 3.47)3p( 0.01) H 19 1S( 0.80) H 20 1S( 0.80) H 21 1S( 0.81) C 22 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 23 1S( 0.78)2S( 0.01) C 24 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 25 1S( 0.81) H 26 1S( 0.81) H 27 1S( 0.78) C 28 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 29 1S( 0.80) H 30 1S( 0.80) H 31 1S( 0.81) C 32 [core]2S( 0.96)2p( 3.33)3p( 0.02)3d( 0.01) C 33 [core]2S( 0.87)2p( 3.14)3p( 0.02) C 34 [core]2S( 0.94)2p( 3.25)3p( 0.01) H 35 1S( 0.80) C 36 [core]2S( 0.95)2p( 3.22)3p( 0.01) H 37 1S( 0.80) C 38 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 39 1S( 0.80) C 40 [core]2S( 0.87)2p( 3.12)3p( 0.02) C 41 [core]2S( 0.95)2p( 3.25)3p( 0.01) H 42 1S( 0.81)2S( 0.01) C 43 [core]2S( 1.09)2p( 3.48)3p( 0.01) H 44 1S( 0.80) H 45 1S( 0.80) H 46 1S( 0.78) C 47 [core]2S( 1.09)2p( 3.47)3p( 0.01) H 48 1S( 0.80) H 49 1S( 0.80) H 50 1S( 0.80) C 51 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 52 1S( 0.78)2S( 0.01) C 53 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 54 1S( 0.81) H 55 1S( 0.81) H 56 1S( 0.78) C 57 [core]2S( 1.09)2p( 3.45)3p( 0.01) H 58 1S( 0.80) H 59 1S( 0.80) H 60 1S( 0.81) P 61 [core]3S( 1.34)3p( 3.37)3d( 0.03)4p( 0.02) C 62 [core]2S( 0.95)2p( 3.37)3p( 0.02)3d( 0.01) C 63 [core]2S( 0.87)2p( 3.11)3p( 0.02) C 64 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 65 1S( 0.80) C 66 [core]2S( 0.95)2p( 3.21)3p( 0.01) H 67 1S( 0.80) C 68 [core]2S( 0.94)2p( 3.25)3p( 0.01) H 69 1S( 0.80) C 70 [core]2S( 0.87)2p( 3.12)3p( 0.02) C 71 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 72 1S( 0.78)2S( 0.01) C 73 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 74 1S( 0.81) H 75 1S( 0.80) H 76 1S( 0.79) C 77 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 78 1S( 0.80) H 79 1S( 0.80) H 80 1S( 0.81) C 81 [core]2S( 0.96)2p( 3.28)3p( 0.01) H 82 1S( 0.77) C 83 [core]2S( 1.09)2p( 3.47)3p( 0.01) H 84 1S( 0.80) H 85 1S( 0.80) H 86 1S( 0.81) C 87 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 88 1S( 0.80) H 89 1S( 0.80) H 90 1S( 0.79) C 91 [core]2S( 0.95)2p( 3.36)3p( 0.01)3d( 0.01) C 92 [core]2S( 0.87)2p( 3.11)3p( 0.02) C 93 [core]2S( 0.94)2p( 3.25)3p( 0.01) H 94 1S( 0.80) C 95 [core]2S( 0.95)2p( 3.21)3p( 0.01) H 96 1S( 0.80) C 97 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 98 1S( 0.80) C 99 [core]2S( 0.87)2p( 3.11)3p( 0.02) C 100 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 101 1S( 0.77)2S( 0.01) C 102 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 103 1S( 0.80) H 104 1S( 0.80) H 105 1S( 0.81) C 106 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 107 1S( 0.80) H 108 1S( 0.78) H 109 1S( 0.81) C 110 [core]2S( 0.96)2p( 3.27)3p( 0.01) H 111 1S( 0.77)2S( 0.01) C 112 [core]2S( 1.09)2p( 3.47)3p( 0.01) H 113 1S( 0.81) H 114 1S( 0.80) H 115 1S( 0.78) C 116 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 117 1S( 0.79) H 118 1S( 0.80) H 119 1S( 0.81) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.7753 0.0184 0.0114 0.0008 0.0003 0.0047 0.0000 0.0010 2. P 0.7753 0.0000 0.9180 0.0213 0.0167 0.0008 0.0059 0.0009 0.0181 3. C 0.0184 0.9180 0.0000 1.3564 0.0130 0.0105 0.1012 0.0003 0.0134 4. C 0.0114 0.0213 1.3564 0.0000 1.4038 0.0044 0.0129 0.0091 0.1015 5. C 0.0008 0.0167 0.0130 1.4038 0.0000 0.9218 1.4246 0.0036 0.0125 6. H 0.0003 0.0008 0.0105 0.0044 0.9218 0.0000 0.0036 0.0040 0.0097 7. C 0.0047 0.0059 0.1012 0.0129 1.4246 0.0036 0.0000 0.9269 1.4362 8. H 0.0000 0.0009 0.0003 0.0091 0.0036 0.0040 0.9269 0.0000 0.0036 9. C 0.0010 0.0181 0.0134 0.1015 0.0125 0.0097 1.4362 0.0036 0.0000 10. H 0.0001 0.0019 0.0102 0.0004 0.0099 0.0007 0.0037 0.0041 0.9221 11. C 0.0078 0.0264 1.3682 0.0139 0.1028 0.0004 0.0127 0.0093 1.3935 12. C 0.0028 0.0096 0.0120 0.9949 0.0103 0.0038 0.0094 0.0006 0.0011 13. H 0.0006 0.0124 0.0042 0.0024 0.0092 0.0008 0.0002 0.0003 0.0013 14. C 0.0064 0.0031 0.0099 0.0127 0.0116 0.0003 0.0006 0.0000 0.0051 15. H 0.0003 0.0001 0.0002 0.0012 0.0006 0.0002 0.0001 0.0000 0.0000 16. H 0.0002 0.0004 0.0015 0.0104 0.0015 0.0001 0.0002 0.0000 0.0011 17. H 0.0087 0.0027 0.0003 0.0008 0.0003 0.0000 0.0001 0.0000 0.0001 18. C 0.0011 0.0024 0.0091 0.0092 0.0047 0.0015 0.0006 0.0001 0.0014 19. H 0.0001 0.0001 0.0002 0.0014 0.0003 0.0000 0.0001 0.0000 0.0000 20. H 0.0000 0.0002 0.0004 0.0101 0.0014 0.0001 0.0001 0.0000 0.0004 21. H 0.0003 0.0008 0.0002 0.0007 0.0005 0.0009 0.0001 0.0000 0.0001 22. C 0.0041 0.0051 0.0114 0.0090 0.0009 0.0005 0.0095 0.0006 0.0103 23. H 0.0050 0.0032 0.0020 0.0003 0.0001 0.0000 0.0002 0.0004 0.0074 24. C 0.0017 0.0007 0.0107 0.0004 0.0042 0.0000 0.0007 0.0000 0.0085 25. H 0.0003 0.0008 0.0002 0.0001 0.0000 0.0000 0.0001 0.0000 0.0005 26. H 0.0001 0.0002 0.0011 0.0004 0.0010 0.0000 0.0002 0.0000 0.0013 27. H 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 28. C 0.0057 0.0009 0.0109 0.0003 0.0033 0.0000 0.0007 0.0000 0.0074 29. H 0.0040 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 30. H 0.0001 0.0001 0.0010 0.0004 0.0008 0.0000 0.0002 0.0000 0.0013 31. H 0.0003 0.0004 0.0002 0.0001 0.0000 0.0000 0.0002 0.0000 0.0004 32. C 0.0105 0.9312 0.0155 0.0079 0.0004 0.0003 0.0026 0.0000 0.0006 33. C 0.0058 0.0304 0.0094 0.0010 0.0005 0.0001 0.0009 0.0000 0.0003 34. C 0.0016 0.0162 0.0004 0.0005 0.0001 0.0000 0.0003 0.0000 0.0002 35. H 0.0001 0.0015 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0023 0.0116 0.0046 0.0009 0.0003 0.0000 0.0008 0.0000 0.0003 37. H 0.0002 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0011 0.0191 0.0006 0.0003 0.0002 0.0000 0.0002 0.0000 0.0000 39. H 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0078 0.0224 0.0082 0.0014 0.0003 0.0000 0.0006 0.0000 0.0006 41. C 0.0157 0.0106 0.0007 0.0008 0.0001 0.0000 0.0005 0.0000 0.0001 42. H 0.0484 0.0066 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 43. C 0.0023 0.0017 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0023 0.0007 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 45. H 0.0003 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0012 0.0010 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 48. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0005 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0053 0.0088 0.0028 0.0011 0.0006 0.0000 0.0003 0.0000 0.0004 52. H 0.0026 0.0124 0.0021 0.0007 0.0003 0.0000 0.0001 0.0000 0.0001 53. C 0.0002 0.0011 0.0011 0.0010 0.0004 0.0000 0.0003 0.0000 0.0006 54. H 0.0007 0.0007 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0005 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 56. H 0.0001 0.0002 0.0006 0.0004 0.0002 0.0000 0.0004 0.0000 0.0008 57. C 0.0004 0.0013 0.0005 0.0001 0.0001 0.0000 0.0001 0.0000 0.0002 58. H 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0005 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 1.1273 0.0423 0.0072 0.0037 0.0003 0.0000 0.0027 0.0000 0.0004 62. C 0.0099 0.0120 0.0009 0.0007 0.0001 0.0000 0.0004 0.0000 0.0001 63. C 0.0122 0.0018 0.0002 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 64. C 0.0009 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0067 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0135 0.0018 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0062 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0028 0.0012 0.0002 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 82. H 0.0044 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0087 0.0027 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0074 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0464 0.0042 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0163 0.0006 0.0001 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 93. C 0.0014 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0110 0.0004 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 96. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0174 0.0008 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 100. C 0.0026 0.0019 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0020 0.0027 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0003 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0012 0.0033 0.0006 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 107. H 0.0001 0.0003 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0004 0.0037 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0002 0.0010 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0039 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 0.0078 0.0028 0.0006 0.0064 0.0003 0.0002 0.0087 0.0011 2. P 0.0019 0.0264 0.0096 0.0124 0.0031 0.0001 0.0004 0.0027 0.0024 3. C 0.0102 1.3682 0.0120 0.0042 0.0099 0.0002 0.0015 0.0003 0.0091 4. C 0.0004 0.0139 0.9949 0.0024 0.0127 0.0012 0.0104 0.0008 0.0092 5. C 0.0099 0.1028 0.0103 0.0092 0.0116 0.0006 0.0015 0.0003 0.0047 6. H 0.0007 0.0004 0.0038 0.0008 0.0003 0.0002 0.0001 0.0000 0.0015 7. C 0.0037 0.0127 0.0094 0.0002 0.0006 0.0001 0.0002 0.0001 0.0006 8. H 0.0041 0.0093 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 9. C 0.9221 1.3935 0.0011 0.0013 0.0051 0.0000 0.0011 0.0001 0.0014 10. H 0.0000 0.0044 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0044 0.0000 0.0094 0.0005 0.0005 0.0001 0.0002 0.0001 0.0004 12. C 0.0005 0.0094 0.0000 0.8787 0.9967 0.0035 0.0023 0.0020 1.0101 13. H 0.0000 0.0005 0.8787 0.0000 0.0033 0.0136 0.0014 0.0016 0.0032 14. C 0.0000 0.0005 0.9967 0.0033 0.0000 0.9424 0.9403 0.9339 0.0099 15. H 0.0000 0.0001 0.0035 0.0136 0.9424 0.0000 0.0003 0.0006 0.0012 16. H 0.0000 0.0002 0.0023 0.0014 0.9403 0.0003 0.0000 0.0007 0.0015 17. H 0.0000 0.0001 0.0020 0.0016 0.9339 0.0006 0.0007 0.0000 0.0105 18. C 0.0000 0.0004 1.0101 0.0032 0.0099 0.0012 0.0015 0.0105 0.0000 19. H 0.0000 0.0001 0.0022 0.0009 0.0112 0.0001 0.0003 0.0012 0.9425 20. H 0.0000 0.0004 0.0026 0.0025 0.0011 0.0000 0.0003 0.0002 0.9422 21. H 0.0000 0.0000 0.0037 0.0132 0.0018 0.0006 0.0001 0.0002 0.9433 22. C 0.0037 0.9917 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 23. H 0.0013 0.0024 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0006 0.0120 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0008 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0001 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0008 0.0112 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0001 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0010 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0063 0.0016 0.0005 0.0014 0.0000 0.0000 0.0009 0.0001 33. C 0.0001 0.0015 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0001 34. C 0.0000 0.0003 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0007 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0005 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0001 0.0008 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0001 41. C 0.0000 0.0006 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 42. H 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0008 0.0012 0.0001 0.0003 0.0002 0.0000 0.0000 0.0003 52. H 0.0000 0.0007 0.0009 0.0011 0.0003 0.0000 0.0000 0.0000 0.0005 53. C 0.0000 0.0004 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 54. H 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 55. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 56. H 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 60. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0037 0.0004 0.0001 0.0039 0.0001 0.0000 0.0008 0.0005 62. C 0.0000 0.0006 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 63. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 91. C 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 92. C 0.0000 0.0001 0.0001 0.0001 0.0004 0.0000 0.0002 0.0000 0.0001 93. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0001 0.0003 0.0002 0.0009 0.0002 0.0002 0.0001 0.0001 101. H 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 0.0001 0.0005 0.0000 102. C 0.0000 0.0000 0.0001 0.0000 0.0015 0.0001 0.0009 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0001 0.0000 0.0009 0.0000 0.0020 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0001 0.0010 0.0010 0.0006 0.0001 0.0002 0.0000 0.0005 107. H 0.0000 0.0000 0.0006 0.0006 0.0004 0.0000 0.0005 0.0000 0.0009 108. H 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 0.0000 0.0003 0.0041 0.0050 0.0017 0.0003 0.0001 0.0001 2. P 0.0001 0.0002 0.0008 0.0051 0.0032 0.0007 0.0008 0.0002 0.0002 3. C 0.0002 0.0004 0.0002 0.0114 0.0020 0.0107 0.0002 0.0011 0.0001 4. C 0.0014 0.0101 0.0007 0.0090 0.0003 0.0004 0.0001 0.0004 0.0000 5. C 0.0003 0.0014 0.0005 0.0009 0.0001 0.0042 0.0000 0.0010 0.0000 6. H 0.0000 0.0001 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0001 0.0001 0.0001 0.0095 0.0002 0.0007 0.0001 0.0002 0.0000 8. H 0.0000 0.0000 0.0000 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0004 0.0001 0.0103 0.0074 0.0085 0.0005 0.0013 0.0002 10. H 0.0000 0.0000 0.0000 0.0037 0.0013 0.0006 0.0008 0.0001 0.0000 11. C 0.0001 0.0004 0.0000 0.9917 0.0024 0.0120 0.0013 0.0106 0.0008 12. C 0.0022 0.0026 0.0037 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 13. H 0.0009 0.0025 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0112 0.0011 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0003 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.9425 0.9422 0.9433 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.8930 0.9995 0.0029 0.0022 0.0021 23. H 0.0000 0.0000 0.0000 0.8930 0.0000 0.0041 0.0131 0.0015 0.0013 24. C 0.0000 0.0000 0.0000 0.9995 0.0041 0.0000 0.9439 0.9430 0.9359 25. H 0.0000 0.0000 0.0000 0.0029 0.0131 0.9439 0.0000 0.0003 0.0005 26. H 0.0000 0.0000 0.0000 0.0022 0.0015 0.9430 0.0003 0.0000 0.0006 27. H 0.0000 0.0000 0.0000 0.0021 0.0013 0.9359 0.0005 0.0006 0.0000 28. C 0.0000 0.0000 0.0000 1.0029 0.0034 0.0104 0.0013 0.0014 0.0106 29. H 0.0000 0.0000 0.0000 0.0020 0.0012 0.0111 0.0001 0.0003 0.0012 30. H 0.0000 0.0000 0.0000 0.0024 0.0018 0.0012 0.0000 0.0003 0.0002 31. H 0.0000 0.0000 0.0000 0.0035 0.0134 0.0014 0.0004 0.0001 0.0001 32. C 0.0000 0.0000 0.0002 0.0030 0.0017 0.0010 0.0001 0.0000 0.0005 33. C 0.0000 0.0000 0.0001 0.0014 0.0013 0.0011 0.0003 0.0001 0.0003 34. C 0.0000 0.0000 0.0000 0.0010 0.0004 0.0006 0.0000 0.0001 0.0003 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0003 0.0001 0.0004 0.0000 0.0000 0.0005 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0006 0.0000 0.0007 0.0000 0.0000 0.0010 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0001 0.0000 0.0000 0.0010 0.0007 0.0004 0.0001 0.0000 0.0010 41. C 0.0000 0.0000 0.0000 0.0012 0.0010 0.0002 0.0001 0.0001 0.0000 42. H 0.0000 0.0000 0.0000 0.0002 0.0008 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0004 0.0004 0.0001 0.0001 0.0001 0.0000 44. H 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0005 0.0005 0.0007 0.0001 0.0005 0.0000 48. H 0.0000 0.0000 0.0000 0.0004 0.0001 0.0007 0.0000 0.0010 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 52. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0006 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 57. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0001 0.0000 0.0000 0.0019 0.0006 0.0004 0.0002 0.0000 0.0001 62. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0057 0.0040 0.0001 0.0003 0.0105 0.0058 0.0016 0.0001 0.0023 2. P 0.0009 0.0001 0.0001 0.0004 0.9312 0.0304 0.0162 0.0015 0.0116 3. C 0.0109 0.0001 0.0010 0.0002 0.0155 0.0094 0.0004 0.0002 0.0046 4. C 0.0003 0.0001 0.0004 0.0001 0.0079 0.0010 0.0005 0.0000 0.0009 5. C 0.0033 0.0000 0.0008 0.0000 0.0004 0.0005 0.0001 0.0000 0.0003 6. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 7. C 0.0007 0.0000 0.0002 0.0002 0.0026 0.0009 0.0003 0.0000 0.0008 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0074 0.0001 0.0013 0.0004 0.0006 0.0003 0.0002 0.0000 0.0003 10. H 0.0008 0.0000 0.0001 0.0010 0.0000 0.0001 0.0000 0.0000 0.0000 11. C 0.0112 0.0010 0.0105 0.0011 0.0063 0.0015 0.0003 0.0000 0.0007 12. C 0.0002 0.0000 0.0000 0.0000 0.0016 0.0005 0.0001 0.0000 0.0003 13. H 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0014 0.0001 0.0001 0.0000 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0001 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 22. C 1.0029 0.0020 0.0024 0.0035 0.0030 0.0014 0.0010 0.0000 0.0003 23. H 0.0034 0.0012 0.0018 0.0134 0.0017 0.0013 0.0004 0.0000 0.0001 24. C 0.0104 0.0111 0.0012 0.0014 0.0010 0.0011 0.0006 0.0000 0.0004 25. H 0.0013 0.0001 0.0000 0.0004 0.0001 0.0003 0.0000 0.0000 0.0000 26. H 0.0014 0.0003 0.0003 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 27. H 0.0106 0.0012 0.0002 0.0001 0.0005 0.0003 0.0003 0.0000 0.0005 28. C 0.0000 0.9391 0.9433 0.9427 0.0005 0.0001 0.0001 0.0000 0.0001 29. H 0.9391 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.9433 0.0004 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 31. H 0.9427 0.0004 0.0004 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 32. C 0.0005 0.0000 0.0001 0.0001 0.0000 1.3615 0.0137 0.0102 0.1001 33. C 0.0001 0.0000 0.0000 0.0000 1.3615 0.0000 1.3945 0.0042 0.0127 34. C 0.0001 0.0000 0.0000 0.0001 0.0137 1.3945 0.0000 0.9227 1.4303 35. H 0.0000 0.0000 0.0000 0.0000 0.0102 0.0042 0.9227 0.0000 0.0038 36. C 0.0001 0.0000 0.0000 0.0000 0.1001 0.0127 1.4303 0.0038 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0092 0.0036 0.0040 0.9263 38. C 0.0002 0.0000 0.0000 0.0001 0.0124 0.1005 0.0126 0.0098 1.4287 39. H 0.0000 0.0000 0.0000 0.0000 0.0106 0.0005 0.0098 0.0007 0.0037 40. C 0.0003 0.0000 0.0000 0.0001 1.3653 0.0142 0.1038 0.0005 0.0128 41. C 0.0001 0.0000 0.0000 0.0000 0.0121 0.9954 0.0101 0.0036 0.0094 42. H 0.0001 0.0000 0.0000 0.0000 0.0028 0.0026 0.0086 0.0010 0.0002 43. C 0.0000 0.0000 0.0000 0.0000 0.0104 0.0126 0.0106 0.0003 0.0006 44. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0015 0.0005 0.0003 0.0001 45. H 0.0000 0.0000 0.0000 0.0000 0.0015 0.0102 0.0014 0.0001 0.0002 46. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 0.0003 0.0000 0.0001 47. C 0.0004 0.0000 0.0005 0.0000 0.0098 0.0094 0.0056 0.0013 0.0005 48. H 0.0004 0.0000 0.0007 0.0000 0.0002 0.0013 0.0002 0.0000 0.0001 49. H 0.0000 0.0000 0.0000 0.0000 0.0005 0.0099 0.0014 0.0001 0.0002 50. H 0.0001 0.0000 0.0000 0.0000 0.0002 0.0008 0.0003 0.0011 0.0001 51. C 0.0000 0.0000 0.0000 0.0000 0.0112 0.0091 0.0010 0.0005 0.0096 52. H 0.0000 0.0000 0.0000 0.0000 0.0029 0.0004 0.0001 0.0000 0.0002 53. C 0.0000 0.0000 0.0000 0.0000 0.0108 0.0004 0.0042 0.0000 0.0007 54. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0001 55. H 0.0000 0.0000 0.0000 0.0000 0.0011 0.0004 0.0010 0.0000 0.0002 56. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0107 0.0003 0.0033 0.0000 0.0007 58. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0010 0.0004 0.0008 0.0000 0.0002 60. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0002 61. P 0.0018 0.0005 0.0000 0.0001 0.0084 0.0009 0.0018 0.0000 0.0006 62. C 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0001 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0001 0.0000 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0003 0.0001 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0001 92. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0002 0.0011 0.0009 0.0078 0.0157 0.0484 0.0023 0.0023 0.0003 2. P 0.0010 0.0191 0.0008 0.0224 0.0106 0.0066 0.0017 0.0007 0.0004 3. C 0.0000 0.0006 0.0000 0.0082 0.0007 0.0004 0.0006 0.0000 0.0000 4. C 0.0000 0.0003 0.0000 0.0014 0.0008 0.0000 0.0001 0.0001 0.0000 5. C 0.0000 0.0002 0.0000 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0002 0.0000 0.0006 0.0005 0.0000 0.0000 0.0001 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0005 0.0000 0.0008 0.0006 0.0001 0.0001 0.0001 0.0000 12. C 0.0000 0.0001 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0001 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0006 0.0000 0.0010 0.0012 0.0002 0.0004 0.0002 0.0000 23. H 0.0000 0.0000 0.0000 0.0007 0.0010 0.0008 0.0004 0.0000 0.0000 24. C 0.0000 0.0007 0.0000 0.0004 0.0002 0.0000 0.0001 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 27. H 0.0000 0.0010 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0002 0.0000 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0003 0.0124 0.0106 1.3653 0.0121 0.0028 0.0104 0.0003 0.0015 33. C 0.0092 0.1005 0.0005 0.0142 0.9954 0.0026 0.0126 0.0015 0.0102 34. C 0.0036 0.0126 0.0098 0.1038 0.0101 0.0086 0.0106 0.0005 0.0014 35. H 0.0040 0.0098 0.0007 0.0005 0.0036 0.0010 0.0003 0.0003 0.0001 36. C 0.9263 1.4287 0.0037 0.0128 0.0094 0.0002 0.0006 0.0001 0.0002 37. H 0.0000 0.0037 0.0040 0.0093 0.0005 0.0004 0.0000 0.0000 0.0000 38. C 0.0037 0.0000 0.9212 1.4020 0.0010 0.0007 0.0047 0.0000 0.0011 39. H 0.0040 0.9212 0.0000 0.0044 0.0005 0.0000 0.0000 0.0000 0.0000 40. C 0.0093 1.4020 0.0044 0.0000 0.0090 0.0004 0.0005 0.0001 0.0002 41. C 0.0005 0.0010 0.0005 0.0090 0.0000 0.8578 0.9972 0.0024 0.0024 42. H 0.0004 0.0007 0.0000 0.0004 0.8578 0.0000 0.0039 0.0135 0.0011 43. C 0.0000 0.0047 0.0000 0.0005 0.9972 0.0039 0.0000 0.9376 0.9382 44. H 0.0000 0.0000 0.0000 0.0001 0.0024 0.0135 0.9376 0.0000 0.0004 45. H 0.0000 0.0011 0.0000 0.0002 0.0024 0.0011 0.9382 0.0004 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0021 0.0016 0.9345 0.0005 0.0008 47. C 0.0001 0.0020 0.0000 0.0004 1.0082 0.0036 0.0102 0.0011 0.0017 48. H 0.0000 0.0000 0.0000 0.0001 0.0023 0.0008 0.0109 0.0001 0.0003 49. H 0.0000 0.0005 0.0000 0.0004 0.0026 0.0022 0.0010 0.0000 0.0001 50. H 0.0000 0.0001 0.0000 0.0001 0.0029 0.0129 0.0016 0.0004 0.0000 51. C 0.0006 0.0106 0.0038 0.9909 0.0005 0.0001 0.0001 0.0000 0.0000 52. H 0.0004 0.0072 0.0013 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0084 0.0006 0.0121 0.0001 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0005 0.0008 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0014 0.0001 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0002 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0075 0.0009 0.0114 0.0002 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0002 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0013 0.0001 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0005 0.0010 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0002 0.0005 0.0001 0.0010 0.0209 0.0041 0.0033 0.0002 0.0004 62. C 0.0000 0.0000 0.0000 0.0002 0.0001 0.0001 0.0002 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0001 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0001 0.0007 0.0001 0.0001 0.0000 0.0001 71. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0012 0.0001 0.0006 82. H 0.0000 0.0000 0.0000 0.0000 0.0006 0.0002 0.0007 0.0000 0.0010 83. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 0.0001 0.0007 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 87. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0002 0.0001 0.0000 0.0001 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 0.0005 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0003 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0002 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0003 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0013 0.0001 0.0005 111. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 0.0000 0.0008 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0001 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0016 0.0003 0.0005 117. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0012 0.0002 0.0002 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 119. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0012 0.0014 0.0000 0.0001 0.0005 0.0053 0.0026 0.0002 0.0007 2. P 0.0010 0.0014 0.0001 0.0002 0.0011 0.0088 0.0124 0.0011 0.0007 3. C 0.0004 0.0001 0.0000 0.0000 0.0001 0.0028 0.0021 0.0011 0.0001 4. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0011 0.0007 0.0010 0.0002 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0003 0.0004 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0001 0.0003 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0006 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0002 0.0003 0.0000 0.0001 0.0008 0.0007 0.0004 0.0001 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0009 0.0002 0.0001 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0011 0.0001 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 0.0000 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0005 0.0004 0.0001 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0006 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0005 0.0004 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 23. H 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0007 0.0007 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 25. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0005 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 28. C 0.0000 0.0004 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0005 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0098 0.0002 0.0005 0.0002 0.0112 0.0029 0.0108 0.0002 33. C 0.0008 0.0094 0.0013 0.0099 0.0008 0.0091 0.0004 0.0004 0.0001 34. C 0.0003 0.0056 0.0002 0.0014 0.0003 0.0010 0.0001 0.0042 0.0000 35. H 0.0000 0.0013 0.0000 0.0001 0.0011 0.0005 0.0000 0.0000 0.0000 36. C 0.0001 0.0005 0.0001 0.0002 0.0001 0.0096 0.0002 0.0007 0.0001 37. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0006 0.0004 0.0000 0.0000 38. C 0.0000 0.0020 0.0000 0.0005 0.0001 0.0106 0.0072 0.0084 0.0005 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.0013 0.0006 0.0008 40. C 0.0000 0.0004 0.0001 0.0004 0.0001 0.9909 0.0021 0.0121 0.0013 41. C 0.0021 1.0082 0.0023 0.0026 0.0029 0.0005 0.0001 0.0001 0.0000 42. H 0.0016 0.0036 0.0008 0.0022 0.0129 0.0001 0.0000 0.0000 0.0000 43. C 0.9345 0.0102 0.0109 0.0010 0.0016 0.0001 0.0000 0.0000 0.0000 44. H 0.0005 0.0011 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 45. H 0.0008 0.0017 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0108 0.0012 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 47. C 0.0108 0.0000 0.9415 0.9410 0.9408 0.0002 0.0000 0.0000 0.0000 48. H 0.0012 0.9415 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.9410 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 50. H 0.0002 0.9408 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.8902 1.0022 0.0031 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.8902 0.0000 0.0034 0.0133 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 1.0022 0.0034 0.0000 0.9443 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0133 0.9443 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0016 0.9429 0.0003 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0015 0.9366 0.0006 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 1.0039 0.0037 0.0105 0.0013 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0014 0.0113 0.0001 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0019 0.0014 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.0130 0.0012 0.0005 61. P 0.0019 0.0005 0.0000 0.0002 0.0010 0.0006 0.0003 0.0001 0.0001 62. C 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 63. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0001 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0007 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0006 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0007 0.0000 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 88. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0007 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0007 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 92. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0001 0.0004 0.0001 0.0000 0.0005 1.1273 0.0099 0.0122 2. P 0.0005 0.0002 0.0013 0.0003 0.0002 0.0003 0.0423 0.0120 0.0018 3. C 0.0000 0.0006 0.0005 0.0000 0.0001 0.0001 0.0072 0.0009 0.0002 4. C 0.0001 0.0004 0.0001 0.0000 0.0000 0.0000 0.0037 0.0007 0.0001 5. C 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0027 0.0004 0.0001 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0008 0.0002 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0009 0.0002 0.0000 0.0000 0.0001 0.0037 0.0006 0.0001 12. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 13. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.0001 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0001 0.0000 18. C 0.0005 0.0000 0.0001 0.0000 0.0002 0.0000 0.0005 0.0000 0.0000 19. H 0.0008 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0019 0.0001 0.0001 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 24. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.0001 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 32. C 0.0011 0.0002 0.0107 0.0002 0.0010 0.0003 0.0084 0.0004 0.0004 33. C 0.0004 0.0000 0.0003 0.0000 0.0004 0.0001 0.0009 0.0000 0.0000 34. C 0.0010 0.0000 0.0033 0.0000 0.0008 0.0000 0.0018 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0002 0.0000 0.0007 0.0000 0.0002 0.0002 0.0006 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 38. C 0.0014 0.0002 0.0075 0.0002 0.0013 0.0005 0.0005 0.0000 0.0000 39. H 0.0001 0.0000 0.0009 0.0000 0.0001 0.0010 0.0001 0.0000 0.0000 40. C 0.0107 0.0009 0.0114 0.0011 0.0105 0.0012 0.0010 0.0002 0.0000 41. C 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0209 0.0001 0.0005 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0001 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.0002 0.0001 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0004 0.0001 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 51. C 0.0023 0.0022 1.0039 0.0023 0.0024 0.0035 0.0006 0.0001 0.0000 52. H 0.0016 0.0015 0.0037 0.0014 0.0019 0.0130 0.0003 0.0000 0.0000 53. C 0.9429 0.9366 0.0105 0.0113 0.0014 0.0012 0.0001 0.0000 0.0000 54. H 0.0003 0.0006 0.0013 0.0001 0.0000 0.0005 0.0001 0.0000 0.0000 55. H 0.0000 0.0006 0.0014 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 56. H 0.0006 0.0000 0.0107 0.0012 0.0002 0.0001 0.0000 0.0000 0.0000 57. C 0.0014 0.0107 0.0000 0.9434 0.9438 0.9444 0.0001 0.0000 0.0000 58. H 0.0002 0.0012 0.9434 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 59. H 0.0003 0.0002 0.9438 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 60. H 0.0000 0.0001 0.9444 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.9337 0.0204 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9337 0.0000 1.3580 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0204 1.3580 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0124 1.4033 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0105 0.0044 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.1002 0.0131 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0003 0.0092 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.0128 0.1030 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0104 0.0005 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 1.3592 0.0144 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.0119 0.9932 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 0.0030 0.0024 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0110 0.0125 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0002 0.0013 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0012 0.0105 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0008 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0106 0.0111 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0011 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 0.0104 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 0.0011 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0110 0.0089 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.0023 0.0004 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0107 0.0003 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 0.0005 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0002 0.0001 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0112 0.0005 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0001 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0012 0.0004 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0002 0.0001 91. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9175 0.0183 0.0063 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 0.0080 0.0011 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0005 0.0003 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0003 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.0031 0.0006 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0169 0.0006 0.0004 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.0057 0.0007 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.0014 0.0004 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.0008 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0003 0.0003 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 106. C 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0008 0.0003 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 108. H 0.0000 0.0000 0.0005 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0026 0.0009 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0017 0.0006 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0012 0.0005 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0007 0.0013 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0004 0.0002 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0001 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0009 0.0007 0.0067 0.0000 0.0008 0.0004 0.0135 0.0062 0.0014 2. P 0.0006 0.0001 0.0010 0.0000 0.0004 0.0000 0.0018 0.0005 0.0001 3. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0005 0.0002 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 41. C 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0007 0.0004 0.0001 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0182 0.0010 0.0055 0.0009 0.0162 0.0010 0.0229 0.0061 0.0139 62. C 0.0124 0.0105 0.1002 0.0003 0.0128 0.0104 1.3592 0.0119 0.0030 63. C 1.4033 0.0044 0.0131 0.0092 0.1030 0.0005 0.0144 0.9932 0.0024 64. C 0.0000 0.9211 1.4266 0.0036 0.0123 0.0098 0.1016 0.0107 0.0075 65. H 0.9211 0.0000 0.0037 0.0040 0.0097 0.0007 0.0004 0.0037 0.0012 66. C 1.4266 0.0037 0.0000 0.9263 1.4334 0.0037 0.0130 0.0096 0.0002 67. H 0.0036 0.0040 0.9263 0.0000 0.0036 0.0041 0.0092 0.0006 0.0004 68. C 0.0123 0.0097 1.4334 0.0036 0.0000 0.9220 1.3975 0.0010 0.0002 69. H 0.0098 0.0007 0.0037 0.0041 0.9220 0.0000 0.0044 0.0005 0.0000 70. C 0.1016 0.0004 0.0130 0.0092 1.3975 0.0044 0.0000 0.0088 0.0005 71. C 0.0107 0.0037 0.0096 0.0006 0.0010 0.0005 0.0088 0.0000 0.8877 72. H 0.0075 0.0012 0.0002 0.0004 0.0002 0.0000 0.0005 0.8877 0.0000 73. C 0.0090 0.0005 0.0007 0.0000 0.0045 0.0000 0.0005 1.0006 0.0034 74. H 0.0005 0.0006 0.0001 0.0000 0.0000 0.0000 0.0001 0.0030 0.0136 75. H 0.0014 0.0001 0.0002 0.0000 0.0010 0.0000 0.0004 0.0022 0.0017 76. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.0015 77. C 0.0072 0.0009 0.0006 0.0000 0.0032 0.0000 0.0003 1.0050 0.0037 78. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0023 0.0012 79. H 0.0013 0.0001 0.0002 0.0000 0.0007 0.0000 0.0004 0.0024 0.0022 80. H 0.0004 0.0010 0.0002 0.0000 0.0000 0.0000 0.0001 0.0034 0.0133 81. C 0.0009 0.0005 0.0097 0.0006 0.0105 0.0038 0.9938 0.0005 0.0001 82. H 0.0001 0.0000 0.0002 0.0004 0.0077 0.0012 0.0023 0.0001 0.0000 83. C 0.0031 0.0000 0.0006 0.0000 0.0071 0.0009 0.0106 0.0002 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0010 0.0000 0.0000 85. H 0.0007 0.0000 0.0003 0.0000 0.0014 0.0001 0.0104 0.0000 0.0000 86. H 0.0001 0.0000 0.0002 0.0000 0.0003 0.0011 0.0010 0.0000 0.0000 87. C 0.0044 0.0000 0.0008 0.0000 0.0089 0.0005 0.0124 0.0001 0.0000 88. H 0.0000 0.0000 0.0002 0.0000 0.0005 0.0006 0.0012 0.0000 0.0000 89. H 0.0009 0.0000 0.0002 0.0000 0.0013 0.0001 0.0106 0.0000 0.0000 90. H 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0008 0.0000 0.0000 91. C 0.0006 0.0000 0.0036 0.0000 0.0005 0.0002 0.0084 0.0025 0.0018 92. C 0.0003 0.0000 0.0007 0.0000 0.0004 0.0001 0.0009 0.0007 0.0005 93. C 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0004 0.0004 0.0001 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 95. C 0.0002 0.0000 0.0007 0.0000 0.0002 0.0000 0.0008 0.0002 0.0001 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0002 0.0004 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0004 0.0000 0.0006 0.0000 0.0003 0.0000 0.0012 0.0006 0.0007 100. C 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0005 0.0003 0.0007 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 102. C 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0015 0.0008 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0009 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 110. C 0.0004 0.0000 0.0004 0.0000 0.0007 0.0000 0.0011 0.0001 0.0000 111. H 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0009 0.0000 0.0000 112. C 0.0008 0.0000 0.0003 0.0000 0.0005 0.0000 0.0011 0.0001 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 115. H 0.0009 0.0000 0.0004 0.0000 0.0002 0.0000 0.0004 0.0002 0.0000 116. C 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0002 0.0009 0.0002 0.0001 0.0008 0.0001 0.0000 0.0006 0.0028 2. P 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0012 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0014 0.0004 0.0003 0.0003 0.0010 0.0002 0.0001 0.0002 0.0079 62. C 0.0110 0.0002 0.0012 0.0002 0.0106 0.0001 0.0008 0.0003 0.0110 63. C 0.0125 0.0013 0.0105 0.0008 0.0111 0.0011 0.0104 0.0011 0.0089 64. C 0.0090 0.0005 0.0014 0.0002 0.0072 0.0002 0.0013 0.0004 0.0009 65. H 0.0005 0.0006 0.0001 0.0000 0.0009 0.0000 0.0001 0.0010 0.0005 66. C 0.0007 0.0001 0.0002 0.0000 0.0006 0.0000 0.0002 0.0002 0.0097 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 68. C 0.0045 0.0000 0.0010 0.0000 0.0032 0.0000 0.0007 0.0000 0.0105 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 70. C 0.0005 0.0001 0.0004 0.0000 0.0003 0.0001 0.0004 0.0001 0.9938 71. C 1.0006 0.0030 0.0022 0.0021 1.0050 0.0023 0.0024 0.0034 0.0005 72. H 0.0034 0.0136 0.0017 0.0015 0.0037 0.0012 0.0022 0.0133 0.0001 73. C 0.0000 0.9439 0.9417 0.9371 0.0106 0.0113 0.0013 0.0013 0.0001 74. H 0.9439 0.0000 0.0004 0.0006 0.0012 0.0001 0.0000 0.0005 0.0000 75. H 0.9417 0.0004 0.0000 0.0006 0.0015 0.0003 0.0003 0.0001 0.0000 76. H 0.9371 0.0006 0.0006 0.0000 0.0106 0.0012 0.0002 0.0001 0.0000 77. C 0.0106 0.0012 0.0015 0.0106 0.0000 0.9435 0.9423 0.9438 0.0002 78. H 0.0113 0.0001 0.0003 0.0012 0.9435 0.0000 0.0004 0.0004 0.0000 79. H 0.0013 0.0000 0.0003 0.0002 0.9423 0.0004 0.0000 0.0004 0.0000 80. H 0.0013 0.0005 0.0001 0.0001 0.9438 0.0004 0.0004 0.0000 0.0000 81. C 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8851 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0027 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 91. C 0.0010 0.0001 0.0000 0.0006 0.0004 0.0001 0.0001 0.0001 0.0007 92. C 0.0007 0.0002 0.0001 0.0003 0.0001 0.0000 0.0000 0.0000 0.0005 93. C 0.0004 0.0000 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0003 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0004 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0007 0.0000 0.0000 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0004 0.0001 0.0000 0.0011 0.0002 0.0000 0.0000 0.0001 0.0006 100. C 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 102. C 0.0005 0.0000 0.0004 0.0000 0.0008 0.0000 0.0006 0.0001 0.0000 103. H 0.0004 0.0000 0.0004 0.0000 0.0009 0.0000 0.0010 0.0000 0.0000 104. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 112. C 0.0005 0.0000 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0002 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 115. H 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0044 0.0018 0.0001 0.0000 0.0001 0.0087 0.0011 0.0004 0.0074 2. P 0.0003 0.0001 0.0001 0.0000 0.0001 0.0027 0.0002 0.0000 0.0009 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 33. C 0.0002 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 41. C 0.0006 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 42. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 43. C 0.0007 0.0005 0.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 44. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0010 0.0007 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 46. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0002 0.0007 0.0000 0.0006 0.0000 0.0007 0.0001 0.0007 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.0006 0.0000 0.0010 0.0000 0.0007 0.0000 0.0011 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0095 0.0014 0.0001 0.0001 0.0008 0.0019 0.0003 0.0002 0.0004 62. C 0.0023 0.0107 0.0001 0.0008 0.0002 0.0112 0.0002 0.0012 0.0002 63. C 0.0004 0.0003 0.0001 0.0005 0.0001 0.0005 0.0001 0.0004 0.0001 64. C 0.0001 0.0031 0.0000 0.0007 0.0001 0.0044 0.0000 0.0009 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0002 0.0006 0.0000 0.0003 0.0002 0.0008 0.0002 0.0002 0.0001 67. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0077 0.0071 0.0001 0.0014 0.0003 0.0089 0.0005 0.0013 0.0002 69. H 0.0012 0.0009 0.0000 0.0001 0.0011 0.0005 0.0006 0.0001 0.0000 70. C 0.0023 0.0106 0.0010 0.0104 0.0010 0.0124 0.0012 0.0106 0.0008 71. C 0.0001 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.8851 1.0027 0.0021 0.0024 0.0034 0.9998 0.0033 0.0023 0.0019 82. H 0.0000 0.0033 0.0009 0.0020 0.0132 0.0034 0.0136 0.0016 0.0013 83. C 0.0033 0.0000 0.9409 0.9416 0.9419 0.0102 0.0014 0.0013 0.0108 84. H 0.0009 0.9409 0.0000 0.0004 0.0004 0.0107 0.0001 0.0003 0.0012 85. H 0.0020 0.9416 0.0004 0.0000 0.0004 0.0012 0.0000 0.0002 0.0002 86. H 0.0132 0.9419 0.0004 0.0004 0.0000 0.0015 0.0005 0.0001 0.0001 87. C 0.0034 0.0102 0.0107 0.0012 0.0015 0.0000 0.9410 0.9418 0.9333 88. H 0.0136 0.0014 0.0001 0.0000 0.0005 0.9410 0.0000 0.0003 0.0004 89. H 0.0016 0.0013 0.0003 0.0002 0.0001 0.9418 0.0003 0.0000 0.0005 90. H 0.0013 0.0108 0.0012 0.0002 0.0001 0.9333 0.0004 0.0005 0.0000 91. C 0.0004 0.0002 0.0000 0.0000 0.0001 0.0002 0.0001 0.0001 0.0001 92. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0002 0.0006 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 100. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0001 0.0009 0.0008 0.0000 0.0001 0.0004 0.0001 0.0000 0.0000 111. H 0.0005 0.0009 0.0003 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 112. C 0.0000 0.0011 0.0009 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 113. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 114. H 0.0000 0.0005 0.0012 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 115. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0009 0.0008 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0006 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0464 0.0163 0.0014 0.0005 0.0110 0.0001 0.0025 0.0010 0.0174 2. P 0.0042 0.0006 0.0002 0.0000 0.0004 0.0000 0.0002 0.0001 0.0008 3. C 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 4. C 0.0001 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 12. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0001 0.0004 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 23. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 29. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0002 0.0002 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 33. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0002 0.0007 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0007 42. H 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 43. C 0.0005 0.0003 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0003 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 47. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.9175 0.0186 0.0183 0.0008 0.0058 0.0010 0.0169 0.0009 0.0218 62. C 0.0183 0.0080 0.0005 0.0003 0.0031 0.0000 0.0006 0.0000 0.0057 63. C 0.0063 0.0011 0.0003 0.0000 0.0006 0.0000 0.0004 0.0000 0.0007 64. C 0.0006 0.0003 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0004 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0036 0.0007 0.0002 0.0000 0.0007 0.0000 0.0002 0.0000 0.0006 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0005 0.0004 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0003 69. H 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0084 0.0009 0.0004 0.0001 0.0008 0.0000 0.0002 0.0000 0.0012 71. C 0.0025 0.0007 0.0004 0.0000 0.0002 0.0000 0.0004 0.0000 0.0006 72. H 0.0018 0.0005 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0007 73. C 0.0010 0.0007 0.0004 0.0000 0.0003 0.0000 0.0007 0.0000 0.0004 74. H 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 75. H 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0006 0.0003 0.0002 0.0000 0.0004 0.0000 0.0009 0.0000 0.0011 77. C 0.0004 0.0001 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 78. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 81. C 0.0007 0.0005 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0006 82. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0002 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 87. C 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 88. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 1.3606 0.0126 0.0104 0.0985 0.0003 0.0128 0.0105 1.3551 92. C 1.3606 0.0000 1.4001 0.0044 0.0130 0.0092 0.1021 0.0005 0.0146 93. C 0.0126 1.4001 0.0000 0.9211 1.4305 0.0036 0.0125 0.0098 0.1017 94. H 0.0104 0.0044 0.9211 0.0000 0.0037 0.0040 0.0098 0.0007 0.0005 95. C 0.0985 0.0130 1.4305 0.0037 0.0000 0.9260 1.4270 0.0037 0.0129 96. H 0.0003 0.0092 0.0036 0.0040 0.9260 0.0000 0.0036 0.0040 0.0092 97. C 0.0128 0.1021 0.0125 0.0098 1.4270 0.0036 0.0000 0.9207 1.4020 98. H 0.0105 0.0005 0.0098 0.0007 0.0037 0.0040 0.9207 0.0000 0.0044 99. C 1.3551 0.0146 0.1017 0.0005 0.0129 0.0092 1.4020 0.0044 0.0000 100. C 0.0113 0.9930 0.0107 0.0039 0.0097 0.0006 0.0010 0.0005 0.0090 101. H 0.0022 0.0021 0.0073 0.0013 0.0002 0.0004 0.0000 0.0000 0.0003 102. C 0.0109 0.0114 0.0085 0.0007 0.0007 0.0000 0.0042 0.0000 0.0004 103. H 0.0002 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0010 0.0103 0.0013 0.0001 0.0002 0.0000 0.0009 0.0000 0.0004 105. H 0.0003 0.0012 0.0005 0.0009 0.0002 0.0000 0.0000 0.0000 0.0001 106. C 0.0115 0.0118 0.0080 0.0008 0.0009 0.0000 0.0037 0.0000 0.0004 107. H 0.0010 0.0103 0.0012 0.0001 0.0002 0.0000 0.0008 0.0000 0.0004 108. H 0.0001 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0002 0.0015 0.0005 0.0011 0.0002 0.0000 0.0000 0.0000 0.0001 110. C 0.0113 0.0087 0.0011 0.0005 0.0096 0.0006 0.0108 0.0037 0.9932 111. H 0.0027 0.0004 0.0002 0.0000 0.0002 0.0004 0.0077 0.0013 0.0027 112. C 0.0106 0.0005 0.0045 0.0000 0.0007 0.0000 0.0091 0.0005 0.0123 113. H 0.0003 0.0001 0.0000 0.0000 0.0001 0.0000 0.0005 0.0007 0.0013 114. H 0.0011 0.0004 0.0010 0.0000 0.0002 0.0000 0.0014 0.0001 0.0105 115. H 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0008 116. C 0.0108 0.0003 0.0030 0.0000 0.0006 0.0001 0.0073 0.0010 0.0112 117. H 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0012 118. H 0.0009 0.0004 0.0008 0.0000 0.0003 0.0000 0.0014 0.0001 0.0102 119. H 0.0002 0.0001 0.0000 0.0000 0.0002 0.0000 0.0003 0.0010 0.0009 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0026 0.0020 0.0003 0.0001 0.0001 0.0001 0.0012 0.0001 0.0004 2. P 0.0019 0.0027 0.0005 0.0001 0.0000 0.0001 0.0033 0.0003 0.0037 3. C 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0006 0.0000 0.0004 4. C 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0002 0.0004 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 12. C 0.0003 0.0001 0.0001 0.0000 0.0001 0.0000 0.0010 0.0006 0.0001 13. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0006 0.0001 14. C 0.0009 0.0004 0.0015 0.0001 0.0009 0.0001 0.0006 0.0004 0.0000 15. H 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 16. H 0.0002 0.0001 0.0009 0.0000 0.0020 0.0000 0.0002 0.0005 0.0000 17. H 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0009 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0004 0.0006 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0001 33. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 41. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 42. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0005 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0061 0.0089 0.0007 0.0001 0.0002 0.0002 0.0008 0.0002 0.0001 62. C 0.0014 0.0008 0.0003 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 63. C 0.0004 0.0000 0.0003 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0003 0.0000 0.0015 0.0008 0.0001 0.0001 0.0001 0.0000 0.0000 72. H 0.0007 0.0000 0.0008 0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 73. C 0.0001 0.0000 0.0005 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0001 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0001 0.0000 0.0008 0.0009 0.0000 0.0000 0.0001 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0001 0.0000 0.0006 0.0010 0.0000 0.0000 0.0001 0.0000 0.0000 80. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0113 0.0022 0.0109 0.0002 0.0010 0.0003 0.0115 0.0010 0.0001 92. C 0.9930 0.0021 0.0114 0.0008 0.0103 0.0012 0.0118 0.0103 0.0009 93. C 0.0107 0.0073 0.0085 0.0001 0.0013 0.0005 0.0080 0.0012 0.0002 94. H 0.0039 0.0013 0.0007 0.0000 0.0001 0.0009 0.0008 0.0001 0.0000 95. C 0.0097 0.0002 0.0007 0.0000 0.0002 0.0002 0.0009 0.0002 0.0000 96. H 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0010 0.0000 0.0042 0.0000 0.0009 0.0000 0.0037 0.0008 0.0000 98. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0090 0.0003 0.0004 0.0000 0.0004 0.0001 0.0004 0.0004 0.0000 100. C 0.0000 0.8908 1.0019 0.0022 0.0023 0.0033 1.0011 0.0024 0.0021 101. H 0.8908 0.0000 0.0032 0.0011 0.0018 0.0133 0.0033 0.0016 0.0015 102. C 1.0019 0.0032 0.0000 0.9426 0.9409 0.9436 0.0101 0.0016 0.0107 103. H 0.0022 0.0011 0.9426 0.0000 0.0004 0.0004 0.0108 0.0003 0.0013 104. H 0.0023 0.0018 0.9409 0.0004 0.0000 0.0003 0.0014 0.0002 0.0002 105. H 0.0033 0.0133 0.9436 0.0004 0.0003 0.0000 0.0013 0.0000 0.0002 106. C 1.0011 0.0033 0.0101 0.0108 0.0014 0.0013 0.0000 0.9418 0.9342 107. H 0.0024 0.0016 0.0016 0.0003 0.0002 0.0000 0.9418 0.0000 0.0009 108. H 0.0021 0.0015 0.0107 0.0013 0.0002 0.0002 0.9342 0.0009 0.0000 109. H 0.0031 0.0133 0.0011 0.0001 0.0000 0.0004 0.9435 0.0004 0.0005 110. C 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 111. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0002 0.0039 0.0008 0.0004 0.0006 0.0002 0.0001 0.0008 0.0000 2. P 0.0010 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 33. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0009 0.0003 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0013 0.0006 0.0004 0.0001 0.0000 0.0000 0.0016 0.0012 44. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0002 45. H 0.0000 0.0005 0.0008 0.0001 0.0000 0.0000 0.0000 0.0005 0.0002 46. H 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0007 0.0041 0.0078 0.0012 0.0003 0.0002 0.0002 0.0008 0.0001 62. C 0.0001 0.0026 0.0017 0.0012 0.0001 0.0000 0.0007 0.0004 0.0000 63. C 0.0000 0.0009 0.0006 0.0005 0.0001 0.0000 0.0013 0.0002 0.0000 64. C 0.0000 0.0004 0.0000 0.0008 0.0000 0.0000 0.0009 0.0002 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0004 0.0001 0.0003 0.0000 0.0000 0.0004 0.0001 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0007 0.0003 0.0005 0.0000 0.0001 0.0002 0.0001 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0001 0.0011 0.0009 0.0011 0.0003 0.0001 0.0004 0.0001 0.0000 71. C 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0001 0.0000 0.0005 0.0000 0.0001 0.0002 0.0001 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0008 0.0012 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 82. H 0.0000 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0009 0.0009 0.0011 0.0002 0.0005 0.0001 0.0009 0.0000 84. H 0.0000 0.0008 0.0003 0.0009 0.0000 0.0012 0.0000 0.0008 0.0000 85. H 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 87. C 0.0000 0.0004 0.0004 0.0001 0.0001 0.0001 0.0000 0.0001 0.0000 88. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0002 0.0113 0.0027 0.0106 0.0003 0.0011 0.0002 0.0108 0.0001 92. C 0.0015 0.0087 0.0004 0.0005 0.0001 0.0004 0.0000 0.0003 0.0001 93. C 0.0005 0.0011 0.0002 0.0045 0.0000 0.0010 0.0000 0.0030 0.0000 94. H 0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0002 0.0096 0.0002 0.0007 0.0001 0.0002 0.0001 0.0006 0.0001 96. H 0.0000 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 97. C 0.0000 0.0108 0.0077 0.0091 0.0005 0.0014 0.0002 0.0073 0.0001 98. H 0.0000 0.0037 0.0013 0.0005 0.0007 0.0001 0.0000 0.0010 0.0000 99. C 0.0001 0.9932 0.0027 0.0123 0.0013 0.0105 0.0008 0.0112 0.0012 100. C 0.0031 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 101. H 0.0133 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.9435 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.8905 0.9996 0.0028 0.0022 0.0020 1.0024 0.0021 111. H 0.0000 0.8905 0.0000 0.0037 0.0134 0.0017 0.0010 0.0037 0.0008 112. C 0.0000 0.9996 0.0037 0.0000 0.9432 0.9413 0.9363 0.0103 0.0108 113. H 0.0000 0.0028 0.0134 0.9432 0.0000 0.0003 0.0006 0.0015 0.0001 114. H 0.0000 0.0022 0.0017 0.9413 0.0003 0.0000 0.0006 0.0013 0.0003 115. H 0.0000 0.0020 0.0010 0.9363 0.0006 0.0006 0.0000 0.0105 0.0013 116. C 0.0000 1.0024 0.0037 0.0103 0.0015 0.0013 0.0105 0.0000 0.9406 117. H 0.0000 0.0021 0.0008 0.0108 0.0001 0.0003 0.0013 0.9406 0.0000 118. H 0.0000 0.0024 0.0023 0.0009 0.0000 0.0002 0.0002 0.9421 0.0005 119. H 0.0000 0.0032 0.0131 0.0018 0.0005 0.0001 0.0002 0.9430 0.0004 Atom 118 119 ---- ------ ------ 1. Sn 0.0000 0.0004 2. P 0.0000 0.0000 3. C 0.0000 0.0000 4. C 0.0000 0.0000 5. C 0.0000 0.0000 6. H 0.0000 0.0000 7. C 0.0000 0.0000 8. H 0.0000 0.0000 9. C 0.0000 0.0000 10. H 0.0000 0.0000 11. C 0.0000 0.0000 12. C 0.0000 0.0000 13. H 0.0000 0.0000 14. C 0.0000 0.0000 15. H 0.0000 0.0000 16. H 0.0000 0.0000 17. H 0.0000 0.0000 18. C 0.0000 0.0000 19. H 0.0000 0.0000 20. H 0.0000 0.0000 21. H 0.0000 0.0000 22. C 0.0000 0.0000 23. H 0.0000 0.0000 24. C 0.0000 0.0000 25. H 0.0000 0.0000 26. H 0.0000 0.0000 27. H 0.0000 0.0000 28. C 0.0000 0.0000 29. H 0.0000 0.0000 30. H 0.0000 0.0000 31. H 0.0000 0.0000 32. C 0.0000 0.0000 33. C 0.0000 0.0000 34. C 0.0000 0.0000 35. H 0.0000 0.0000 36. C 0.0000 0.0000 37. H 0.0000 0.0000 38. C 0.0000 0.0000 39. H 0.0000 0.0000 40. C 0.0000 0.0000 41. C 0.0000 0.0001 42. H 0.0000 0.0000 43. C 0.0001 0.0001 44. H 0.0000 0.0000 45. H 0.0001 0.0002 46. H 0.0000 0.0000 47. C 0.0000 0.0000 48. H 0.0000 0.0000 49. H 0.0000 0.0000 50. H 0.0000 0.0000 51. C 0.0000 0.0000 52. H 0.0000 0.0000 53. C 0.0000 0.0000 54. H 0.0000 0.0000 55. H 0.0000 0.0000 56. H 0.0000 0.0000 57. C 0.0000 0.0000 58. H 0.0000 0.0000 59. H 0.0000 0.0000 60. H 0.0000 0.0000 61. P 0.0001 0.0002 62. C 0.0001 0.0001 63. C 0.0000 0.0001 64. C 0.0000 0.0000 65. H 0.0000 0.0000 66. C 0.0000 0.0000 67. H 0.0000 0.0000 68. C 0.0000 0.0000 69. H 0.0000 0.0000 70. C 0.0000 0.0000 71. C 0.0000 0.0000 72. H 0.0000 0.0000 73. C 0.0000 0.0000 74. H 0.0000 0.0000 75. H 0.0000 0.0000 76. H 0.0000 0.0000 77. C 0.0000 0.0000 78. H 0.0000 0.0000 79. H 0.0000 0.0000 80. H 0.0000 0.0000 81. C 0.0001 0.0000 82. H 0.0000 0.0000 83. C 0.0006 0.0001 84. H 0.0011 0.0000 85. H 0.0000 0.0000 86. H 0.0000 0.0000 87. C 0.0000 0.0001 88. H 0.0000 0.0000 89. H 0.0000 0.0000 90. H 0.0000 0.0000 91. C 0.0009 0.0002 92. C 0.0004 0.0001 93. C 0.0008 0.0000 94. H 0.0000 0.0000 95. C 0.0003 0.0002 96. H 0.0000 0.0000 97. C 0.0014 0.0003 98. H 0.0001 0.0010 99. C 0.0102 0.0009 100. C 0.0000 0.0000 101. H 0.0000 0.0000 102. C 0.0000 0.0000 103. H 0.0000 0.0000 104. H 0.0000 0.0000 105. H 0.0000 0.0000 106. C 0.0000 0.0000 107. H 0.0000 0.0000 108. H 0.0000 0.0000 109. H 0.0000 0.0000 110. C 0.0024 0.0032 111. H 0.0023 0.0131 112. C 0.0009 0.0018 113. H 0.0000 0.0005 114. H 0.0002 0.0001 115. H 0.0002 0.0002 116. C 0.9421 0.9430 117. H 0.0005 0.0004 118. H 0.0000 0.0004 119. H 0.0004 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Sn 2.2949 2. P 3.0000 3. C 3.9456 4. C 4.0136 5. C 3.9648 6. H 0.9653 7. C 3.9672 8. H 0.9644 9. C 3.9650 10. H 0.9668 11. C 4.0145 12. C 3.9663 13. H 0.9548 14. C 3.9045 15. H 0.9662 16. H 0.9674 17. H 0.9676 18. C 3.9004 19. H 0.9638 20. H 0.9641 21. H 0.9681 22. C 3.9714 23. H 0.9634 24. C 3.8977 25. H 0.9682 26. H 0.9670 27. H 0.9585 28. C 3.9020 29. H 0.9622 30. H 0.9665 31. H 0.9670 32. C 3.9513 33. C 4.0114 34. C 3.9656 35. H 0.9665 36. C 3.9668 37. H 0.9641 38. C 3.9646 39. H 0.9663 40. C 4.0145 41. C 3.9816 42. H 0.9772 43. C 3.8949 44. H 0.9639 45. H 0.9663 46. H 0.9604 47. C 3.8998 48. H 0.9639 49. H 0.9659 50. H 0.9658 51. C 3.9745 52. H 0.9671 53. C 3.8988 54. H 0.9688 55. H 0.9671 56. H 0.9593 57. C 3.9030 58. H 0.9634 59. H 0.9662 60. H 0.9683 61. P 3.3475 62. C 3.9482 63. C 4.0125 64. C 3.9639 65. H 0.9656 66. C 3.9666 67. H 0.9637 68. C 3.9648 69. H 0.9663 70. C 4.0131 71. C 3.9719 72. H 0.9657 73. C 3.8976 74. H 0.9684 75. H 0.9654 76. H 0.9599 77. C 3.9018 78. H 0.9630 79. H 0.9656 80. H 0.9679 81. C 3.9647 82. H 0.9582 83. C 3.9002 84. H 0.9648 85. H 0.9651 86. H 0.9666 87. C 3.9001 88. H 0.9659 89. H 0.9662 90. H 0.9608 91. C 3.9569 92. C 4.0124 93. C 3.9644 94. H 0.9660 95. C 3.9661 96. H 0.9636 97. C 3.9641 98. H 0.9655 99. C 4.0128 100. C 3.9683 101. H 0.9611 102. C 3.9031 103. H 0.9657 104. H 0.9658 105. H 0.9676 106. C 3.8975 107. H 0.9687 108. H 0.9594 109. H 0.9689 110. C 3.9683 111. H 0.9636 112. C 3.8967 113. H 0.9677 114. H 0.9656 115. H 0.9592 116. C 3.8994 117. H 0.9609 118. H 0.9654 119. H 0.9671 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.6372 0.0229 0.0023 -0.0007 0.0000 -0.0004 0.0000 0.0008 2. P 0.6372 0.0000 0.8078 -0.0005 0.0153 0.0002 0.0012 0.0002 0.0145 3. C 0.0229 0.8078 0.0000 1.1220 0.0227 0.0024 -0.0417 -0.0001 0.0241 4. C 0.0023 -0.0005 1.1220 0.0000 1.1373 0.0264 0.0254 0.0069 -0.0446 5. C -0.0007 0.0153 0.0227 1.1373 0.0000 0.8066 1.1320 0.0016 0.0138 6. H 0.0000 0.0002 0.0024 0.0264 0.8066 0.0000 0.0217 -0.0042 0.0027 7. C -0.0004 0.0012 -0.0417 0.0254 1.1320 0.0217 0.0000 0.7853 1.1398 8. H 0.0000 0.0002 -0.0001 0.0069 0.0016 -0.0042 0.7853 0.0000 0.0020 9. C 0.0008 0.0145 0.0241 -0.0446 0.0138 0.0027 1.1398 0.0020 0.0000 10. H 0.0001 0.0002 0.0024 0.0009 0.0027 0.0001 0.0219 -0.0042 0.8060 11. C -0.0046 -0.0053 1.1298 0.0243 -0.0438 0.0008 0.0267 0.0070 1.1311 12. C -0.0017 -0.0087 0.0108 0.8577 0.0075 -0.0004 0.0088 -0.0003 0.0004 13. H -0.0011 0.0490 -0.0010 0.0161 0.0030 -0.0004 0.0001 0.0000 0.0000 14. C 0.0107 -0.0019 -0.0063 0.0032 -0.0051 -0.0007 -0.0003 0.0000 0.0001 15. H -0.0004 0.0003 -0.0002 -0.0042 0.0001 -0.0011 0.0000 0.0000 0.0000 16. H -0.0005 -0.0003 0.0003 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 17. H 0.0264 0.0122 0.0016 -0.0021 -0.0003 0.0001 0.0000 0.0000 0.0000 18. C 0.0003 0.0025 0.0059 -0.0043 -0.0145 0.0022 0.0002 0.0000 0.0000 19. H 0.0000 0.0003 -0.0002 -0.0026 -0.0006 -0.0001 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0002 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 21. H 0.0000 0.0003 0.0000 -0.0012 -0.0008 -0.0024 0.0001 0.0000 0.0000 22. C 0.0084 -0.0193 0.0129 0.0097 0.0004 0.0000 0.0089 -0.0003 0.0088 23. H 0.0215 0.0030 -0.0112 0.0008 0.0000 0.0000 -0.0003 0.0000 0.0073 24. C 0.0007 -0.0010 0.0010 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0102 25. H 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 26. H 0.0001 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 27. H 0.0001 0.0022 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 28. C 0.0069 0.0007 0.0027 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0145 29. H 0.0167 0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 30. H -0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 31. H -0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 32. C -0.0122 0.8037 -0.0385 0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 33. C -0.0102 -0.0068 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0011 0.0138 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C -0.0001 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C -0.0002 0.0145 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0043 -0.0067 -0.0137 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 41. C 0.0168 -0.0278 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. H 0.1056 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C -0.0102 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0059 0.0082 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C -0.0037 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0023 -0.0096 -0.0121 -0.0039 -0.0006 0.0000 0.0001 0.0000 0.0000 52. H 0.0038 0.0154 -0.0106 -0.0059 -0.0005 0.0000 -0.0001 0.0000 -0.0001 53. C 0.0001 -0.0021 -0.0042 -0.0044 0.0001 -0.0001 0.0006 0.0001 0.0005 54. H 0.0000 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 55. H 0.0000 0.0001 -0.0003 -0.0009 -0.0006 -0.0001 -0.0001 0.0000 0.0001 56. H 0.0000 0.0014 0.0080 0.0035 0.0028 0.0000 0.0031 0.0000 0.0053 57. C 0.0000 -0.0008 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 58. H -0.0001 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.8852 -0.0225 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. C -0.0137 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H -0.0021 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0244 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0101 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0277 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C -0.0238 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0003 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0026 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C -0.0029 -0.0059 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H -0.0052 -0.0035 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0001 -0.0077 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0001 -0.0011 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 108. H -0.0005 0.0207 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H -0.0019 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 -0.0046 -0.0017 -0.0011 0.0107 -0.0004 -0.0005 0.0264 0.0003 2. P 0.0002 -0.0053 -0.0087 0.0490 -0.0019 0.0003 -0.0003 0.0122 0.0025 3. C 0.0024 1.1298 0.0108 -0.0010 -0.0063 -0.0002 0.0003 0.0016 0.0059 4. C 0.0009 0.0243 0.8577 0.0161 0.0032 -0.0042 0.0010 -0.0021 -0.0043 5. C 0.0027 -0.0438 0.0075 0.0030 -0.0051 0.0001 0.0001 -0.0003 -0.0145 6. H 0.0001 0.0008 -0.0004 -0.0004 -0.0007 -0.0011 0.0001 0.0001 0.0022 7. C 0.0219 0.0267 0.0088 0.0001 -0.0003 0.0000 0.0000 0.0000 0.0002 8. H -0.0042 0.0070 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.8060 1.1311 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0251 0.0000 0.0097 0.0002 -0.0002 0.0001 0.0000 -0.0002 -0.0002 12. C 0.0000 0.0097 0.0000 0.7908 0.8379 0.0151 0.0181 0.0180 0.8481 13. H 0.0000 0.0002 0.7908 0.0000 0.0115 -0.0014 -0.0007 -0.0003 0.0154 14. C 0.0000 -0.0002 0.8379 0.0115 0.0000 0.8007 0.7983 0.7955 -0.0081 15. H 0.0000 0.0001 0.0151 -0.0014 0.8007 0.0000 0.0086 0.0111 -0.0030 16. H 0.0000 0.0000 0.0181 -0.0007 0.7983 0.0086 0.0000 0.0130 -0.0014 17. H 0.0000 -0.0002 0.0180 -0.0003 0.7955 0.0111 0.0130 0.0000 0.0019 18. C 0.0000 -0.0002 0.8481 0.0154 -0.0081 -0.0030 -0.0014 0.0019 0.0000 19. H 0.0000 0.0000 0.0187 0.0005 0.0007 0.0001 0.0001 0.0001 0.7987 20. H 0.0000 0.0000 0.0194 -0.0009 -0.0036 0.0001 -0.0030 0.0002 0.7976 21. H 0.0000 0.0000 0.0149 -0.0011 -0.0024 -0.0031 0.0000 0.0002 0.7984 22. C 0.0005 0.8525 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H -0.0009 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C -0.0015 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H -0.0031 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0002 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0002 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H -0.0028 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 -0.0134 0.0006 -0.0009 0.0001 0.0000 0.0000 -0.0002 0.0000 33. C 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 -0.0013 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. H 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 -0.0022 -0.0015 0.0002 0.0001 0.0000 0.0000 0.0000 0.0003 52. H 0.0000 -0.0008 -0.0039 0.0025 0.0005 0.0000 0.0000 0.0000 -0.0012 53. C -0.0001 -0.0004 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 54. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0018 56. H -0.0001 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 57. C 0.0000 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 58. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0001 -0.0001 0.0003 -0.0014 0.0000 0.0000 0.0043 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 92. C 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 -0.0001 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 -0.0003 0.0016 -0.0031 0.0000 0.0020 -0.0008 0.0000 101. H 0.0000 0.0000 -0.0013 0.0001 -0.0008 -0.0001 0.0002 -0.0002 0.0001 102. C 0.0000 0.0000 0.0001 0.0000 -0.0012 0.0000 -0.0027 0.0003 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 104. H 0.0000 0.0000 0.0005 0.0001 -0.0031 0.0001 -0.0062 0.0002 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 106. C 0.0000 0.0000 -0.0010 0.0072 -0.0009 0.0000 -0.0006 0.0002 0.0001 107. H 0.0000 0.0000 0.0048 0.0076 0.0005 0.0000 -0.0023 0.0003 -0.0017 108. H 0.0000 0.0000 -0.0007 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0000 0.0000 0.0084 0.0215 0.0007 0.0002 0.0001 0.0001 2. P 0.0003 0.0000 0.0003 -0.0193 0.0030 -0.0010 0.0003 0.0002 0.0022 3. C -0.0002 0.0002 0.0000 0.0129 -0.0112 0.0010 0.0000 0.0002 0.0005 4. C -0.0026 0.0003 -0.0012 0.0097 0.0008 -0.0003 0.0000 0.0000 0.0000 5. C -0.0006 0.0003 -0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 6. H -0.0001 0.0003 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0001 0.0089 -0.0003 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0088 0.0073 -0.0102 0.0011 0.0002 -0.0003 10. H 0.0000 0.0000 0.0000 0.0005 -0.0009 -0.0015 -0.0031 0.0002 0.0002 11. C 0.0000 0.0000 0.0000 0.8525 0.0059 0.0019 -0.0039 0.0007 -0.0015 12. C 0.0187 0.0194 0.0149 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0005 -0.0009 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0007 -0.0036 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0001 0.0001 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0001 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0001 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.7987 0.7976 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0090 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0090 0.0000 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0104 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.7721 0.8432 0.0153 0.0186 0.0197 23. H 0.0000 0.0000 0.0000 0.7721 0.0000 -0.0053 0.0021 -0.0033 -0.0040 24. C 0.0000 0.0000 0.0000 0.8432 -0.0053 0.0000 0.7997 0.7987 0.7995 25. H 0.0000 0.0000 0.0000 0.0153 0.0021 0.7997 0.0000 0.0092 0.0112 26. H 0.0000 0.0000 0.0000 0.0186 -0.0033 0.7987 0.0092 0.0000 0.0124 27. H 0.0000 0.0000 0.0000 0.0197 -0.0040 0.7995 0.0112 0.0124 0.0000 28. C 0.0000 0.0000 0.0000 0.8434 -0.0070 -0.0073 -0.0026 -0.0022 0.0017 29. H 0.0000 0.0000 0.0000 0.0176 -0.0042 0.0015 0.0001 0.0001 0.0001 30. H 0.0000 0.0000 0.0000 0.0186 -0.0032 -0.0036 0.0000 -0.0030 0.0002 31. H 0.0000 0.0000 0.0000 0.0153 0.0021 -0.0027 -0.0020 0.0000 0.0001 32. C 0.0000 0.0000 0.0000 -0.0120 -0.0055 -0.0040 0.0000 -0.0002 0.0063 33. C 0.0000 0.0000 0.0000 -0.0045 -0.0066 -0.0048 0.0000 -0.0008 0.0025 34. C 0.0000 0.0000 0.0000 -0.0011 -0.0010 -0.0003 0.0000 -0.0006 0.0029 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 36. C 0.0000 0.0000 0.0000 0.0002 -0.0001 0.0001 0.0000 -0.0002 0.0040 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0001 0.0000 0.0063 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 40. C -0.0001 0.0000 0.0000 -0.0023 -0.0014 -0.0006 -0.0002 0.0001 0.0078 41. C 0.0000 0.0000 0.0000 -0.0009 -0.0069 -0.0004 0.0000 0.0005 0.0000 42. H 0.0000 0.0000 0.0000 0.0003 0.0006 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0003 -0.0019 -0.0003 0.0000 -0.0024 -0.0001 48. H 0.0000 0.0000 0.0000 0.0028 0.0021 -0.0019 0.0000 -0.0050 0.0001 49. H 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0007 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0007 52. H 0.0011 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C -0.0018 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0001 0.0000 0.0005 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 55. H -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0001 0.0000 0.0000 0.0007 0.0000 0.0004 -0.0001 0.0000 -0.0002 57. C -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0000 0.0000 -0.0002 -0.0013 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0001 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0069 0.0167 -0.0003 -0.0002 -0.0122 -0.0102 0.0011 0.0000 -0.0001 2. P 0.0007 0.0008 0.0002 0.0003 0.8037 -0.0068 0.0138 0.0002 0.0009 3. C 0.0027 -0.0002 0.0002 0.0000 -0.0385 0.0001 -0.0001 0.0000 0.0000 4. C -0.0002 0.0000 0.0000 0.0000 0.0010 -0.0001 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C -0.0145 -0.0009 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 10. H -0.0007 0.0002 0.0002 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 -0.0024 0.0004 -0.0029 -0.0134 0.0002 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0001 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.8434 0.0176 0.0186 0.0153 -0.0120 -0.0045 -0.0011 0.0000 0.0002 23. H -0.0070 -0.0042 -0.0032 0.0021 -0.0055 -0.0066 -0.0010 0.0000 -0.0001 24. C -0.0073 0.0015 -0.0036 -0.0027 -0.0040 -0.0048 -0.0003 -0.0002 0.0001 25. H -0.0026 0.0001 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 26. H -0.0022 0.0001 -0.0030 0.0000 -0.0002 -0.0008 -0.0006 -0.0001 -0.0002 27. H 0.0017 0.0001 0.0002 0.0001 0.0063 0.0025 0.0029 0.0000 0.0040 28. C 0.0000 0.7961 0.7989 0.7988 0.0004 0.0003 0.0000 0.0000 0.0000 29. H 0.7961 0.0000 0.0098 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.7989 0.0098 0.0000 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.7988 0.0095 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0004 0.0000 0.0000 0.0000 0.0000 1.1275 0.0240 0.0023 -0.0406 33. C 0.0003 0.0000 0.0000 0.0000 1.1275 0.0000 1.1317 0.0255 0.0242 34. C 0.0000 0.0000 0.0000 0.0000 0.0240 1.1317 0.0000 0.8068 1.1363 35. H 0.0000 0.0000 0.0000 0.0000 0.0023 0.0255 0.8068 0.0000 0.0221 36. C 0.0000 0.0000 0.0000 0.0000 -0.0406 0.0242 1.1363 0.0221 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0069 0.0022 -0.0042 0.7853 38. C 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0449 0.0141 0.0028 1.1366 39. H 0.0000 0.0000 0.0000 0.0000 0.0024 0.0009 0.0028 0.0001 0.0218 40. C 0.0000 0.0000 0.0000 0.0000 1.1202 0.0280 -0.0458 0.0008 0.0257 41. C 0.0000 -0.0001 0.0002 0.0000 0.0100 0.8620 0.0105 -0.0003 0.0091 42. H 0.0002 0.0001 0.0000 0.0000 -0.0042 0.0143 0.0037 -0.0005 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0036 -0.0073 -0.0010 -0.0002 44. H 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0045 0.0005 -0.0018 -0.0001 45. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0019 0.0001 0.0001 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0016 -0.0009 -0.0002 0.0001 0.0000 47. C 0.0002 0.0000 -0.0017 0.0000 0.0054 -0.0021 -0.0152 0.0013 0.0003 48. H -0.0014 0.0001 -0.0035 0.0000 -0.0003 -0.0023 -0.0005 0.0001 0.0000 49. H -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0006 0.0003 0.0003 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0008 -0.0023 0.0001 51. C 0.0000 0.0000 0.0000 0.0000 0.0120 0.0095 0.0005 0.0000 0.0089 52. H 0.0000 0.0000 0.0000 0.0000 -0.0142 0.0004 -0.0001 0.0000 -0.0003 53. C 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0003 0.0000 0.0000 -0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0002 0.0000 0.0000 0.0001 58. H 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0001 -0.0001 0.0000 0.0000 -0.0009 0.0004 -0.0002 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 -0.0002 0.0000 0.0043 0.0168 0.1056 -0.0102 0.0007 0.0013 2. P 0.0002 0.0145 0.0002 -0.0067 -0.0278 0.0286 -0.0006 0.0000 0.0000 3. C 0.0000 -0.0002 0.0000 -0.0137 0.0004 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 -0.0002 0.0000 -0.0013 0.0002 -0.0002 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0001 0.0000 -0.0023 -0.0009 0.0003 0.0001 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 -0.0014 -0.0069 0.0006 0.0008 0.0000 0.0000 24. C 0.0001 0.0003 -0.0001 -0.0006 -0.0004 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0063 -0.0001 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C -0.0001 0.0237 0.0024 1.1202 0.0100 -0.0042 -0.0037 -0.0001 0.0003 33. C 0.0069 -0.0449 0.0009 0.0280 0.8620 0.0143 0.0036 -0.0045 0.0019 34. C 0.0022 0.0141 0.0028 -0.0458 0.0105 0.0037 -0.0073 0.0005 0.0001 35. H -0.0042 0.0028 0.0001 0.0008 -0.0003 -0.0005 -0.0010 -0.0018 0.0001 36. C 0.7853 1.1366 0.0218 0.0257 0.0091 0.0000 -0.0002 -0.0001 0.0000 37. H 0.0000 0.0022 -0.0041 0.0070 -0.0003 0.0000 0.0000 0.0000 0.0000 38. C 0.0022 0.0000 0.8056 1.1370 0.0004 0.0000 0.0000 0.0000 0.0000 39. H -0.0041 0.8056 0.0000 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0070 1.1370 0.0252 0.0000 0.0097 0.0000 -0.0002 0.0001 0.0000 41. C -0.0003 0.0004 0.0000 0.0097 0.0000 0.7728 0.8473 0.0169 0.0210 42. H 0.0000 0.0000 0.0000 0.0000 0.7728 0.0000 0.0103 -0.0005 -0.0011 43. C 0.0000 0.0000 0.0000 -0.0002 0.8473 0.0103 0.0000 0.7977 0.7998 44. H 0.0000 0.0000 0.0000 0.0001 0.0169 -0.0005 0.7977 0.0000 0.0095 45. H 0.0000 0.0000 0.0000 0.0000 0.0210 -0.0011 0.7998 0.0095 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0199 -0.0006 0.7987 0.0106 0.0146 47. C 0.0000 0.0000 0.0000 -0.0002 0.8519 0.0131 -0.0081 -0.0032 0.0004 48. H 0.0000 0.0000 0.0000 0.0000 0.0193 0.0002 0.0009 0.0001 0.0001 49. H 0.0000 0.0000 0.0000 0.0000 0.0207 -0.0008 -0.0028 0.0002 -0.0012 50. H 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0005 -0.0024 -0.0023 0.0001 51. C -0.0004 0.0092 0.0006 0.8495 -0.0001 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0065 -0.0009 0.0065 -0.0001 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 -0.0102 -0.0015 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0011 -0.0031 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0002 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 -0.0004 0.0003 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 -0.0146 -0.0007 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 -0.0011 0.0002 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0002 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0006 -0.0028 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0000 0.0000 -0.0001 -0.0165 0.0069 -0.0040 -0.0001 0.0029 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0002 0.0000 -0.0001 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0005 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 -0.0003 0.0000 0.0047 82. H 0.0000 0.0000 0.0000 0.0000 0.0037 0.0028 0.0044 0.0000 0.0072 83. C 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0012 0.0000 0.0029 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0004 85. H 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0005 0.0000 -0.0010 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 -0.0001 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0007 0.0004 -0.0001 -0.0001 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 -0.0001 -0.0004 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0043 0.0001 0.0039 111. H 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 -0.0023 -0.0002 0.0019 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0003 -0.0023 0.0035 117. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0051 -0.0024 0.0026 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0005 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0059 -0.0037 0.0006 0.0009 0.0004 0.0023 0.0038 0.0001 0.0000 2. P 0.0082 0.0017 0.0005 0.0002 0.0002 -0.0096 0.0154 -0.0021 0.0005 3. C -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0106 -0.0042 -0.0001 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0059 -0.0044 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0005 0.0001 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0006 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 -0.0001 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 11. C 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0022 -0.0008 -0.0004 -0.0001 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0039 -0.0003 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0025 0.0001 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0012 -0.0001 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0011 -0.0018 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0003 0.0028 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 23. H -0.0001 -0.0019 0.0021 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 24. C 0.0000 -0.0003 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0001 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 26. H 0.0000 -0.0024 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0007 0.0000 0.0005 -0.0001 28. C 0.0000 0.0002 -0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 -0.0017 -0.0035 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0016 0.0054 -0.0003 0.0002 0.0000 0.0120 -0.0142 0.0008 0.0000 33. C -0.0009 -0.0021 -0.0023 0.0006 -0.0015 0.0095 0.0004 -0.0003 0.0000 34. C -0.0002 -0.0152 -0.0005 0.0003 -0.0008 0.0005 -0.0001 0.0000 0.0000 35. H 0.0001 0.0013 0.0001 0.0003 -0.0023 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0003 0.0000 0.0000 0.0001 0.0089 -0.0003 -0.0001 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.0065 -0.0102 0.0011 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0009 -0.0015 -0.0031 40. C 0.0000 -0.0002 0.0000 0.0000 0.0000 0.8495 0.0065 0.0010 -0.0039 41. C 0.0199 0.8519 0.0193 0.0207 0.0159 -0.0001 -0.0001 0.0000 0.0000 42. H -0.0006 0.0131 0.0002 -0.0008 -0.0005 0.0000 0.0000 0.0000 0.0000 43. C 0.7987 -0.0081 0.0009 -0.0028 -0.0024 0.0000 0.0000 0.0000 0.0000 44. H 0.0106 -0.0032 0.0001 0.0002 -0.0023 0.0000 0.0000 0.0000 0.0000 45. H 0.0146 0.0004 0.0001 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0017 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 47. C 0.0017 0.0000 0.7978 0.7965 0.7966 0.0000 0.0000 0.0000 0.0000 48. H 0.0001 0.7978 0.0000 0.0087 0.0098 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.7965 0.0087 0.0000 0.0094 0.0000 0.0000 0.0000 0.0000 50. H 0.0001 0.7966 0.0098 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7713 0.8447 0.0151 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.7713 0.0000 -0.0050 0.0017 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.8447 -0.0050 0.0000 0.7997 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.0017 0.7997 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0026 0.7988 0.0093 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0042 0.7996 0.0115 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.8439 -0.0083 -0.0089 -0.0025 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 -0.0035 0.0008 0.0001 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0188 -0.0029 -0.0039 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 0.0015 -0.0027 -0.0020 61. P 0.0131 0.0002 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 62. C -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C -0.0003 0.0005 0.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0001 -0.0003 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 -0.0001 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 -0.0023 0.0000 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 -0.0001 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 -0.0024 -0.0001 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0004 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.8852 -0.0137 0.0014 2. P 0.0001 0.0014 -0.0008 0.0024 -0.0001 0.0004 -0.0225 0.0029 -0.0001 3. C -0.0003 0.0080 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 4. C -0.0009 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C -0.0006 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C -0.0001 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0001 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0081 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 12. C 0.0005 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 13. H 0.0001 0.0000 0.0004 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0000 0.0000 18. C -0.0018 -0.0001 0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 19. H -0.0038 0.0001 -0.0005 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 24. C 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0002 0.0006 0.0028 -0.0002 0.0002 0.0000 -0.0009 0.0000 0.0000 33. C 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0002 -0.0004 -0.0146 -0.0011 0.0002 0.0006 0.0000 0.0000 0.0000 39. H 0.0002 0.0003 -0.0007 0.0002 0.0002 -0.0028 0.0000 0.0000 0.0000 40. C 0.0006 -0.0013 -0.0012 -0.0030 0.0003 -0.0029 -0.0001 0.0000 0.0000 41. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0002 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0002 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0001 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0002 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0184 0.0201 0.8439 0.0183 0.0188 0.0150 0.0000 0.0000 0.0000 52. H -0.0026 -0.0042 -0.0083 -0.0035 -0.0029 0.0015 -0.0001 0.0000 0.0000 53. C 0.7988 0.7996 -0.0089 0.0008 -0.0039 -0.0027 0.0000 0.0000 0.0000 54. H 0.0093 0.0115 -0.0025 0.0001 0.0000 -0.0020 0.0000 0.0000 0.0000 55. H 0.0000 0.0124 -0.0027 0.0001 -0.0037 0.0000 0.0000 0.0000 0.0000 56. H 0.0124 0.0000 0.0016 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 57. C -0.0027 0.0016 0.0000 0.7992 0.7993 0.7992 0.0000 0.0000 0.0000 58. H 0.0001 0.0001 0.7992 0.0000 0.0098 0.0097 0.0000 0.0000 0.0000 59. H -0.0037 0.0002 0.7993 0.0098 0.0000 0.0098 0.0000 0.0000 0.0000 60. H 0.0000 0.0001 0.7992 0.0097 0.0098 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8222 -0.0048 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8222 0.0000 1.1164 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 1.1164 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 0.0229 1.1369 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0024 0.0254 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0413 0.0277 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 0.0069 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 0.0214 -0.0453 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0025 0.0008 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 1.1225 0.0243 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0095 0.8535 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0142 0.0042 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0002 0.0031 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0040 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0001 -0.0053 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0034 -0.0006 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -0.0003 -0.0030 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0004 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0025 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.0129 0.0094 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0406 -0.0019 0.0001 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0035 -0.0002 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0003 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0003 -0.0003 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0001 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0001 91. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8129 -0.0435 -0.0064 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0003 0.0003 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 -0.0001 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0002 -0.0001 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0094 -0.0008 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0007 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0012 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0001 0.0001 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 -0.0009 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 106. C 0.0000 0.0000 0.0002 -0.0005 0.0000 0.0000 -0.0006 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 108. H 0.0000 0.0000 -0.0011 -0.0014 0.0000 0.0000 0.0009 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0112 -0.0018 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 -0.0085 -0.0011 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0055 -0.0008 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0001 -0.0002 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0002 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0084 0.0101 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0004 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0003 0.0000 -0.0001 0.0000 0.0003 0.0001 -0.0006 -0.0006 -0.0021 2. P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0160 0.0002 0.0009 0.0002 0.0150 0.0002 0.0007 -0.0184 0.0082 62. C 0.0229 0.0024 -0.0413 -0.0001 0.0214 0.0025 1.1225 0.0095 -0.0142 63. C 1.1369 0.0254 0.0277 0.0069 -0.0453 0.0008 0.0243 0.8535 0.0042 64. C 0.0000 0.8055 1.1337 0.0017 0.0140 0.0027 -0.0435 0.0088 0.0069 65. H 0.8055 0.0000 0.0217 -0.0041 0.0027 0.0001 0.0008 0.0004 -0.0009 66. C 1.1337 0.0217 0.0000 0.7850 1.1371 0.0220 0.0269 0.0088 -0.0003 67. H 0.0017 -0.0041 0.7850 0.0000 0.0019 -0.0042 0.0068 -0.0003 0.0000 68. C 0.0140 0.0027 1.1371 0.0019 0.0000 0.8061 1.1322 0.0005 -0.0001 69. H 0.0027 0.0001 0.0220 -0.0042 0.8061 0.0000 0.0254 0.0000 0.0000 70. C -0.0435 0.0008 0.0269 0.0068 1.1322 0.0254 0.0000 0.0096 0.0003 71. C 0.0088 0.0004 0.0088 -0.0003 0.0005 0.0000 0.0096 0.0000 0.7691 72. H 0.0069 -0.0009 -0.0003 0.0000 -0.0001 0.0000 0.0003 0.7691 0.0000 73. C -0.0090 -0.0014 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.8429 -0.0055 74. H 0.0010 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0019 75. H 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0039 76. H -0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0022 -0.0058 77. C -0.0145 -0.0007 0.0001 0.0000 0.0000 0.0000 -0.0003 0.8443 -0.0086 78. H -0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0023 79. H 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 -0.0045 80. H 0.0003 -0.0030 0.0001 0.0000 0.0000 0.0000 0.0000 0.0152 0.0018 81. C 0.0004 0.0000 0.0088 -0.0003 0.0091 0.0005 0.8562 -0.0001 0.0000 82. H 0.0000 0.0000 0.0001 0.0000 0.0036 -0.0005 0.0142 0.0000 0.0000 83. C 0.0000 0.0000 0.0001 0.0000 -0.0146 -0.0004 -0.0013 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0003 -0.0019 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 0.0000 0.0000 86. H 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0027 -0.0024 0.0000 0.0000 87. C 0.0000 0.0000 -0.0001 0.0000 -0.0098 -0.0012 -0.0002 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0029 -0.0035 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0007 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0002 -0.0020 0.0000 0.0000 91. C -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0008 -0.0096 -0.0089 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0025 -0.0041 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0003 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0015 -0.0014 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0044 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0004 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0069 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0001 0.0000 0.0001 0.0000 -0.0006 0.0000 -0.0049 0.0001 0.0000 111. H 0.0000 0.0000 -0.0001 0.0000 -0.0007 0.0000 -0.0068 0.0000 0.0000 112. C 0.0003 -0.0001 0.0003 0.0001 -0.0003 -0.0001 -0.0055 0.0000 0.0000 113. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 -0.0002 0.0000 -0.0004 -0.0001 -0.0006 0.0000 0.0000 115. H 0.0062 0.0000 0.0034 0.0000 0.0028 0.0000 0.0030 0.0012 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0000 0.0000 0.0001 0.0005 0.0004 0.0000 0.0000 -0.0012 2. P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P -0.0031 0.0004 0.0002 -0.0022 -0.0002 0.0016 -0.0001 0.0003 -0.0232 62. C -0.0002 0.0000 0.0002 -0.0001 0.0034 -0.0003 0.0002 0.0000 0.0129 63. C 0.0031 -0.0040 0.0006 -0.0053 -0.0006 -0.0030 0.0004 -0.0025 0.0094 64. C -0.0090 0.0010 0.0002 -0.0004 -0.0145 -0.0011 0.0002 0.0003 0.0004 65. H -0.0014 -0.0029 0.0002 0.0003 -0.0007 0.0002 0.0002 -0.0030 0.0000 66. C -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0088 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 70. C -0.0003 0.0000 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.8562 71. C 0.8429 0.0154 0.0182 0.0022 0.8443 0.0182 0.0190 0.0152 -0.0001 72. H -0.0055 0.0019 -0.0039 -0.0058 -0.0086 -0.0023 -0.0045 0.0018 0.0000 73. C 0.0000 0.7996 0.7984 0.7808 -0.0084 0.0007 -0.0036 -0.0027 0.0000 74. H 0.7996 0.0000 0.0093 0.0055 -0.0027 0.0001 0.0000 -0.0022 0.0000 75. H 0.7984 0.0093 0.0000 0.0061 -0.0024 0.0001 -0.0031 0.0000 0.0000 76. H 0.7808 0.0055 0.0061 0.0000 0.0066 0.0000 0.0003 0.0002 0.0000 77. C -0.0084 -0.0027 -0.0024 0.0066 0.0000 0.7999 0.7980 0.7989 0.0000 78. H 0.0007 0.0001 0.0001 0.0000 0.7999 0.0000 0.0096 0.0101 0.0000 79. H -0.0036 0.0000 -0.0031 0.0003 0.7980 0.0096 0.0000 0.0097 0.0000 80. H -0.0027 -0.0022 0.0000 0.0002 0.7989 0.0101 0.0097 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7937 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8441 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8428 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 91. C -0.0037 -0.0001 -0.0002 -0.0045 0.0003 0.0000 0.0000 0.0000 0.0006 92. C -0.0030 0.0000 -0.0007 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 93. C 0.0003 0.0000 -0.0006 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 94. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0004 0.0000 -0.0002 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0003 -0.0001 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 98. H -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 99. C -0.0003 -0.0002 0.0000 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0001 100. C -0.0003 0.0000 0.0003 0.0001 -0.0001 0.0000 0.0002 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0006 0.0000 -0.0015 0.0001 0.0006 0.0000 -0.0025 0.0000 0.0000 103. H 0.0003 0.0000 -0.0028 0.0003 0.0002 0.0002 -0.0051 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H -0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0061 112. C 0.0011 -0.0002 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0007 113. H -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 115. H 0.0013 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0244 0.0024 0.0000 0.0001 0.0002 0.0101 -0.0005 0.0009 0.0277 2. P 0.0005 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0037 -0.0002 0.0000 0.0004 0.0000 0.0000 0.0000 0.0003 0.0000 42. H 0.0028 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 43. C 0.0044 0.0012 -0.0004 -0.0005 0.0000 0.0001 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0072 0.0029 -0.0004 -0.0010 0.0000 -0.0001 0.0000 0.0000 0.0000 46. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C -0.0003 -0.0001 0.0000 -0.0023 0.0000 0.0000 0.0000 -0.0024 -0.0001 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 49. H 0.0004 -0.0020 0.0001 -0.0047 0.0000 -0.0018 0.0000 -0.0049 0.0001 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0406 0.0025 0.0007 0.0001 0.0003 -0.0032 0.0004 0.0001 0.0024 62. C -0.0019 0.0035 -0.0003 0.0002 0.0000 0.0003 -0.0001 0.0002 0.0000 63. C 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0001 0.0001 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0036 -0.0146 -0.0004 0.0002 0.0001 -0.0098 0.0008 0.0002 -0.0005 69. H -0.0005 -0.0004 0.0003 0.0002 -0.0027 -0.0012 -0.0029 0.0002 0.0002 70. C 0.0142 -0.0013 -0.0019 0.0006 -0.0024 -0.0002 -0.0035 0.0007 -0.0020 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.7937 0.8441 0.0187 0.0193 0.0150 0.8428 0.0158 0.0183 0.0172 82. H 0.0000 0.0152 -0.0001 -0.0007 -0.0009 0.0134 -0.0009 -0.0011 -0.0006 83. C 0.0152 0.0000 0.7993 0.7974 0.7982 -0.0080 -0.0030 -0.0024 0.0022 84. H -0.0001 0.7993 0.0000 0.0101 0.0098 0.0017 0.0001 0.0001 0.0001 85. H -0.0007 0.7974 0.0101 0.0000 0.0093 -0.0028 0.0000 -0.0027 0.0001 86. H -0.0009 0.7982 0.0098 0.0093 0.0000 -0.0027 -0.0023 0.0000 0.0002 87. C 0.0134 -0.0080 0.0017 -0.0028 -0.0027 0.0000 0.7983 0.7978 0.7940 88. H -0.0009 -0.0030 0.0001 0.0000 -0.0023 0.7983 0.0000 0.0090 0.0096 89. H -0.0011 -0.0024 0.0001 -0.0027 0.0000 0.7978 0.0090 0.0000 0.0105 90. H -0.0006 0.0022 0.0001 0.0001 0.0002 0.7940 0.0096 0.0105 0.0000 91. C -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0002 0.0001 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0005 0.0001 0.0065 -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0000 111. H 0.0001 -0.0037 0.0032 -0.0005 0.0001 0.0006 0.0000 0.0000 0.0000 112. C 0.0000 -0.0005 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 -0.0025 -0.0043 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 115. H 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0001 0.0000 -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 -0.0026 -0.0050 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0238 0.0003 -0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0026 2. P -0.0023 -0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 42. H -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 43. C 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 44. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 45. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 46. H 0.0048 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.8129 -0.0087 0.0142 0.0002 0.0005 0.0002 0.0139 0.0002 -0.0066 62. C -0.0435 0.0003 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0094 63. C -0.0064 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0008 64. C -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 71. C -0.0096 -0.0025 -0.0004 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0015 72. H -0.0089 -0.0041 -0.0003 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0014 73. C -0.0037 -0.0030 0.0003 -0.0001 0.0004 0.0001 0.0003 -0.0001 -0.0003 74. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 75. H -0.0002 -0.0007 -0.0006 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 76. H -0.0045 -0.0041 -0.0020 0.0000 -0.0012 0.0001 -0.0008 -0.0002 -0.0014 77. C 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 82. H -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 83. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 1.1210 0.0218 0.0026 -0.0409 -0.0001 0.0226 0.0024 1.1170 92. C 1.1210 0.0000 1.1340 0.0251 0.0271 0.0068 -0.0444 0.0008 0.0255 93. C 0.0218 1.1340 0.0000 0.8057 1.1364 0.0021 0.0140 0.0028 -0.0452 94. H 0.0026 0.0251 0.8057 0.0000 0.0219 -0.0042 0.0028 0.0001 0.0009 95. C -0.0409 0.0271 1.1364 0.0219 0.0000 0.7849 1.1347 0.0217 0.0268 96. H -0.0001 0.0068 0.0021 -0.0042 0.7849 0.0000 0.0020 -0.0041 0.0069 97. C 0.0226 -0.0444 0.0140 0.0028 1.1347 0.0020 0.0000 0.8054 1.1361 98. H 0.0024 0.0008 0.0028 0.0001 0.0217 -0.0041 0.8054 0.0000 0.0254 99. C 1.1170 0.0255 -0.0452 0.0009 0.0268 0.0069 1.1361 0.0254 0.0000 100. C 0.0113 0.8534 0.0096 0.0004 0.0088 -0.0003 0.0004 0.0000 0.0093 101. H -0.0100 0.0043 0.0069 -0.0009 -0.0003 0.0000 0.0000 0.0000 0.0002 102. C 0.0020 0.0003 -0.0119 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0002 103. H -0.0001 -0.0019 -0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0002 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 105. H -0.0001 -0.0032 0.0009 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0020 0.0009 -0.0138 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0002 107. H 0.0002 0.0010 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0002 -0.0010 -0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 109. H -0.0001 -0.0035 0.0016 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0108 0.0095 0.0005 0.0000 0.0090 -0.0003 0.0095 0.0002 0.8532 111. H -0.0146 0.0005 -0.0001 0.0000 -0.0003 0.0000 0.0074 -0.0009 0.0026 112. C 0.0007 -0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0097 -0.0014 0.0029 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0029 -0.0040 114. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0009 115. H 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0002 -0.0012 116. C 0.0032 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0156 -0.0002 -0.0006 117. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0002 -0.0019 118. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 119. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0026 -0.0024 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0029 -0.0052 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 -0.0005 2. P -0.0059 -0.0035 0.0004 0.0000 -0.0001 0.0000 -0.0077 -0.0011 0.0207 3. C 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0004 4. C 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0007 0.0001 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C -0.0003 -0.0013 0.0001 0.0000 0.0005 0.0000 -0.0010 0.0048 -0.0007 13. H 0.0016 0.0001 0.0000 0.0000 0.0001 0.0000 0.0072 0.0076 0.0019 14. C -0.0031 -0.0008 -0.0012 -0.0001 -0.0031 0.0000 -0.0009 0.0005 0.0000 15. H 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 16. H 0.0020 0.0002 -0.0027 0.0001 -0.0062 0.0001 -0.0006 -0.0023 0.0000 17. H -0.0008 -0.0002 0.0003 0.0000 0.0002 0.0000 0.0002 0.0003 0.0000 18. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0017 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 20. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0036 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 41. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 52. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0011 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0014 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P -0.0138 0.0052 -0.0011 0.0012 0.0000 0.0005 -0.0006 0.0001 0.0009 62. C 0.0007 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0001 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0015 0.0003 -0.0011 0.0063 -0.0001 -0.0001 0.0000 0.0000 0.0000 72. H -0.0044 0.0000 -0.0004 0.0069 -0.0003 -0.0002 0.0004 0.0000 0.0000 73. C -0.0003 0.0000 0.0006 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0003 0.0000 -0.0015 -0.0028 0.0000 -0.0003 0.0000 0.0000 0.0000 76. H 0.0001 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 77. C -0.0001 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0002 0.0000 -0.0025 -0.0051 0.0000 0.0001 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0113 -0.0100 0.0020 -0.0001 0.0002 -0.0001 0.0020 0.0002 0.0002 92. C 0.8534 0.0043 0.0003 -0.0019 0.0009 -0.0032 0.0009 0.0010 -0.0010 93. C 0.0096 0.0069 -0.0119 -0.0005 0.0002 0.0009 -0.0138 0.0002 -0.0006 94. H 0.0004 -0.0009 -0.0011 0.0002 0.0002 -0.0029 -0.0012 0.0003 0.0003 95. C 0.0088 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0093 0.0002 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 100. C 0.0000 0.7720 0.8428 0.0186 0.0186 0.0149 0.8428 0.0191 0.0180 101. H 0.7720 0.0000 -0.0068 -0.0028 -0.0034 0.0016 -0.0053 -0.0041 -0.0038 102. C 0.8428 -0.0068 0.0000 0.8003 0.7966 0.7984 -0.0082 -0.0020 0.0015 103. H 0.0186 -0.0028 0.8003 0.0000 0.0091 0.0093 0.0015 0.0002 0.0001 104. H 0.0186 -0.0034 0.7966 0.0091 0.0000 0.0089 -0.0028 -0.0023 0.0001 105. H 0.0149 0.0016 0.7984 0.0093 0.0089 0.0000 -0.0027 0.0001 0.0002 106. C 0.8428 -0.0053 -0.0082 0.0015 -0.0028 -0.0027 0.0000 0.8008 0.7984 107. H 0.0191 -0.0041 -0.0020 0.0002 -0.0023 0.0001 0.8008 0.0000 0.0151 108. H 0.0180 -0.0038 0.0015 0.0001 0.0001 0.0002 0.7984 0.0151 0.0000 109. H 0.0142 0.0020 -0.0026 0.0001 0.0000 -0.0019 0.8008 0.0090 0.0091 110. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 -0.0002 -0.0019 -0.0001 0.0000 0.0000 -0.0001 0.0003 0.0000 2. P 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 42. H 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 -0.0043 -0.0023 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0051 44. H 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0024 45. H 0.0000 0.0039 0.0019 -0.0002 0.0000 0.0000 0.0000 0.0035 0.0026 46. H 0.0000 0.0018 -0.0008 -0.0001 0.0000 0.0000 0.0000 -0.0013 -0.0005 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0003 -0.0159 0.0045 -0.0029 0.0004 0.0002 0.0022 0.0013 0.0008 62. C 0.0000 -0.0112 -0.0085 -0.0055 -0.0001 -0.0002 0.0084 0.0004 0.0000 63. C 0.0000 -0.0018 -0.0011 -0.0008 -0.0002 0.0000 0.0101 0.0000 0.0000 64. C 0.0000 0.0001 0.0000 0.0003 -0.0001 0.0000 0.0062 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0001 -0.0001 0.0003 0.0000 -0.0002 0.0034 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 -0.0006 -0.0007 -0.0003 0.0000 -0.0004 0.0028 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 70. C 0.0000 -0.0049 -0.0068 -0.0055 0.0000 -0.0006 0.0030 0.0002 0.0000 71. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0011 -0.0002 0.0000 0.0013 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 -0.0012 0.0001 0.0007 -0.0001 0.0000 0.0004 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 -0.0061 -0.0007 0.0000 0.0006 0.0000 -0.0001 0.0000 82. H 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 83. C 0.0000 0.0001 -0.0037 -0.0005 0.0000 -0.0025 -0.0001 0.0000 0.0000 84. H 0.0000 0.0065 0.0032 -0.0001 0.0001 -0.0043 0.0002 -0.0008 0.0001 85. H 0.0000 -0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 86. H 0.0000 -0.0001 0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 87. C 0.0000 0.0001 0.0006 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C -0.0001 0.0108 -0.0146 0.0007 0.0000 0.0002 0.0007 0.0032 -0.0001 92. C -0.0035 0.0095 0.0005 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 93. C 0.0016 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0090 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 96. H 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0095 0.0074 -0.0097 0.0010 0.0002 -0.0004 -0.0156 -0.0007 98. H 0.0000 0.0002 -0.0009 -0.0014 -0.0029 0.0002 0.0002 -0.0002 0.0002 99. C 0.0000 0.8532 0.0026 0.0029 -0.0040 0.0009 -0.0012 -0.0006 -0.0019 100. C 0.0142 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.8008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.7711 0.8418 0.0157 0.0183 0.0192 0.8422 0.0180 111. H 0.0000 0.7711 0.0000 -0.0049 0.0021 -0.0042 -0.0034 -0.0078 -0.0033 112. C 0.0000 0.8418 -0.0049 0.0000 0.7993 0.7981 0.8003 -0.0068 0.0012 113. H 0.0000 0.0157 0.0021 0.7993 0.0000 0.0092 0.0116 -0.0033 0.0001 114. H 0.0000 0.0183 -0.0042 0.7981 0.0092 0.0000 0.0125 -0.0017 0.0001 115. H 0.0000 0.0192 -0.0034 0.8003 0.0116 0.0125 0.0000 0.0019 0.0001 116. C 0.0000 0.8422 -0.0078 -0.0068 -0.0033 -0.0017 0.0019 0.0000 0.7992 117. H 0.0000 0.0180 -0.0033 0.0012 0.0001 0.0001 0.0001 0.7992 0.0000 118. H 0.0000 0.0185 -0.0050 -0.0031 0.0000 -0.0022 0.0002 0.7981 0.0103 119. H 0.0000 0.0151 0.0022 -0.0030 -0.0025 -0.0001 0.0001 0.7987 0.0093 Atom 118 119 ---- ------ ------ 1. Sn 0.0000 0.0000 2. P 0.0000 0.0000 3. C 0.0000 0.0000 4. C 0.0000 0.0000 5. C 0.0000 0.0000 6. H 0.0000 0.0000 7. C 0.0000 0.0000 8. H 0.0000 0.0000 9. C 0.0000 0.0000 10. H 0.0000 0.0000 11. C 0.0000 0.0000 12. C 0.0000 0.0000 13. H 0.0000 0.0000 14. C 0.0000 0.0000 15. H 0.0000 0.0000 16. H 0.0000 0.0000 17. H 0.0000 0.0000 18. C 0.0000 0.0000 19. H 0.0000 0.0000 20. H 0.0000 0.0000 21. H 0.0000 0.0000 22. C 0.0000 0.0000 23. H 0.0000 0.0000 24. C 0.0000 0.0000 25. H 0.0000 0.0000 26. H 0.0000 0.0000 27. H 0.0000 0.0000 28. C 0.0000 0.0000 29. H 0.0000 0.0000 30. H 0.0000 0.0000 31. H 0.0000 0.0000 32. C 0.0000 0.0000 33. C 0.0000 0.0000 34. C 0.0000 0.0000 35. H 0.0000 0.0000 36. C 0.0000 0.0000 37. H 0.0000 0.0000 38. C 0.0000 0.0000 39. H 0.0000 0.0000 40. C 0.0000 0.0000 41. C 0.0000 0.0000 42. H 0.0000 0.0000 43. C -0.0009 -0.0001 44. H 0.0000 0.0000 45. H -0.0005 0.0000 46. H 0.0001 0.0000 47. C 0.0000 0.0000 48. H 0.0000 0.0000 49. H 0.0000 0.0000 50. H 0.0000 0.0000 51. C 0.0000 0.0000 52. H 0.0000 0.0000 53. C 0.0000 0.0000 54. H 0.0000 0.0000 55. H 0.0000 0.0000 56. H 0.0000 0.0000 57. C 0.0000 0.0000 58. H 0.0000 0.0000 59. H 0.0000 0.0000 60. H 0.0000 0.0000 61. P 0.0000 0.0002 62. C 0.0000 0.0000 63. C 0.0000 0.0000 64. C 0.0000 0.0000 65. H 0.0000 0.0000 66. C 0.0000 0.0000 67. H 0.0000 0.0000 68. C 0.0000 0.0000 69. H 0.0000 0.0000 70. C 0.0000 0.0000 71. C 0.0000 0.0000 72. H 0.0000 0.0000 73. C 0.0000 0.0000 74. H 0.0000 0.0000 75. H 0.0000 0.0000 76. H 0.0000 0.0000 77. C 0.0000 0.0000 78. H 0.0000 0.0000 79. H 0.0000 0.0000 80. H 0.0000 0.0000 81. C 0.0003 0.0000 82. H 0.0000 0.0000 83. C -0.0026 0.0000 84. H -0.0050 0.0001 85. H -0.0001 0.0000 86. H 0.0001 0.0000 87. C 0.0000 0.0000 88. H 0.0000 0.0000 89. H 0.0000 0.0000 90. H 0.0000 0.0000 91. C 0.0002 0.0000 92. C 0.0000 0.0000 93. C 0.0000 0.0000 94. H 0.0000 0.0000 95. C 0.0000 0.0001 96. H 0.0000 0.0000 97. C 0.0002 0.0000 98. H 0.0002 -0.0026 99. C 0.0006 -0.0024 100. C 0.0000 0.0000 101. H 0.0000 0.0000 102. C 0.0000 0.0000 103. H 0.0000 0.0000 104. H 0.0000 0.0000 105. H 0.0000 0.0000 106. C 0.0000 0.0000 107. H 0.0000 0.0000 108. H 0.0000 0.0000 109. H 0.0000 0.0000 110. C 0.0185 0.0151 111. H -0.0050 0.0022 112. C -0.0031 -0.0030 113. H 0.0000 -0.0025 114. H -0.0022 -0.0001 115. H 0.0002 0.0001 116. C 0.7981 0.7987 117. H 0.0103 0.0093 118. H 0.0000 0.0095 119. H 0.0095 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Sn 1.7551 2. P 2.3292 3. C 3.0390 4. C 3.1631 5. C 3.0789 6. H 0.8542 7. C 3.1331 8. H 0.7939 9. C 3.0883 10. H 0.8475 11. C 3.1410 12. C 3.4623 13. H 0.9006 14. C 3.2208 15. H 0.8229 16. H 0.8240 17. H 0.8813 18. C 3.2350 19. H 0.8302 20. H 0.8248 21. H 0.8232 22. C 3.4298 23. H 0.7535 24. C 3.2031 25. H 0.8272 26. H 0.8233 27. H 0.8729 28. C 3.2142 29. H 0.8447 30. H 0.8228 31. H 0.8253 32. C 2.9958 33. C 3.1495 34. C 3.0784 35. H 0.8523 36. C 3.1342 37. H 0.7948 38. C 3.0893 39. H 0.8471 40. C 3.1383 41. C 3.4576 42. H 0.9507 43. C 3.2214 44. H 0.8188 45. H 0.8730 46. H 0.8788 47. C 3.2240 48. H 0.8280 49. H 0.8228 50. H 0.8228 51. C 3.4302 52. H 0.7459 53. C 3.2018 54. H 0.8270 55. H 0.8243 56. H 0.8735 57. C 3.2055 58. H 0.8309 59. H 0.8268 60. H 0.8258 61. P 2.5348 62. C 3.0036 63. C 3.1435 64. C 3.0884 65. H 0.8469 66. C 3.1343 67. H 0.7936 68. C 3.0750 69. H 0.8491 70. C 3.1510 71. C 3.4102 72. H 0.7310 73. C 3.1876 74. H 0.8207 75. H 0.8181 76. H 0.7744 77. C 3.2143 78. H 0.8343 79. H 0.8188 80. H 0.8259 81. C 3.4595 82. H 0.9173 83. C 3.2273 84. H 0.8367 85. H 0.8227 86. H 0.8219 87. C 3.2293 88. H 0.8210 89. H 0.8245 90. H 0.8608 91. C 2.9683 92. C 3.1327 93. C 3.0753 94. H 0.8477 95. C 3.1295 96. H 0.7940 97. C 3.0785 98. H 0.8475 99. C 3.1344 100. C 3.4288 101. H 0.7463 102. C 3.2003 103. H 0.8409 104. H 0.8173 105. H 0.8233 106. C 3.2097 107. H 0.8416 108. H 0.8571 109. H 0.8265 110. C 3.4254 111. H 0.7187 112. C 3.2003 113. H 0.8262 114. H 0.8237 115. H 0.8808 116. C 3.2081 117. H 0.8384 118. H 0.8188 119. H 0.8247 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 -1.6810 -0.1848 0.1570 0.0107 0.0211 -0.1745 -0.0059 0.0423 2. P -1.6810 0.0000 0.6778 -0.1614 0.0076 -0.0173 0.1906 0.0264 -0.0808 3. C -0.1848 0.6778 0.0000 1.1532 0.1535 0.0963 -0.6645 0.0015 -0.0155 4. C 0.1570 -0.1614 1.1532 0.0000 1.8706 0.0666 0.0970 0.0541 -0.5746 5. C 0.0107 0.0076 0.1535 1.8706 0.0000 1.1765 1.5190 0.0384 -0.0090 6. H 0.0211 -0.0173 0.0963 0.0666 1.1765 0.0000 0.0679 -0.0611 0.0953 7. C -0.1745 0.1906 -0.6645 0.0970 1.5190 0.0679 0.0000 0.6570 1.1092 8. H -0.0059 0.0264 0.0015 0.0541 0.0384 -0.0611 0.6570 0.0000 0.0194 9. C 0.0423 -0.0808 -0.0155 -0.5746 -0.0090 0.0953 1.1092 0.0194 0.0000 10. H 0.0063 0.0041 -0.0170 -0.0088 0.0129 -0.0088 -0.0288 -0.0677 -0.0811 11. C 0.1647 0.0607 1.2807 -0.0044 -0.5673 0.0095 -0.0684 0.0578 1.7116 12. C 0.0414 -0.1470 -0.0920 0.4848 -0.0245 0.0044 -0.0351 0.0134 0.0384 13. H -0.0092 0.1559 -0.0838 0.0672 -0.0436 0.0062 -0.0052 0.0159 0.0400 14. C -0.0168 -0.0003 0.2559 0.1029 0.2020 0.0152 -0.0069 0.0028 -0.1254 15. H 0.0050 0.0149 0.0277 -0.0012 -0.0023 -0.0001 0.0092 0.0039 -0.0075 16. H -0.0191 0.0180 -0.0418 0.0969 -0.0362 -0.0054 0.0066 -0.0055 0.0345 17. H 0.0978 -0.0321 0.0109 0.0036 0.0362 0.0057 -0.0186 0.0013 -0.0105 18. C 0.0060 -0.0575 -0.0452 -0.1235 0.0331 -0.0219 -0.0308 0.0049 -0.0368 19. H -0.0107 0.0174 -0.0044 -0.0359 0.0126 0.0012 -0.0128 0.0022 0.0037 20. H 0.0024 0.0051 0.0146 0.0586 0.0460 0.0095 0.0136 -0.0047 -0.0094 21. H 0.0160 -0.0227 -0.0134 0.0005 -0.0138 0.0036 0.0052 0.0034 0.0002 22. C -0.0010 0.0387 -0.0561 -0.0213 0.0074 0.0171 -0.0731 -0.0358 0.0245 23. H 0.0020 0.0045 0.0257 -0.0156 -0.0147 0.0010 0.0107 0.0233 0.0467 24. C 0.0119 0.0193 -0.0101 -0.0039 -0.0085 0.0020 -0.0095 0.0053 0.0209 25. H -0.0128 0.0254 -0.0189 0.0131 0.0054 0.0018 -0.0162 0.0031 0.0068 26. H 0.0178 -0.0276 0.0370 -0.0062 -0.0327 -0.0010 0.0122 -0.0045 0.0364 27. H 0.0074 0.0063 -0.0104 0.0028 0.0065 -0.0007 0.0088 0.0011 -0.0142 28. C 0.0539 -0.0359 0.2596 -0.0131 -0.1549 0.0014 0.0119 -0.0060 0.1513 29. H 0.0004 -0.0162 0.0189 -0.0059 -0.0081 -0.0007 -0.0007 0.0011 0.0090 30. H -0.0051 -0.0001 -0.0420 0.0159 0.0287 -0.0002 -0.0166 -0.0045 -0.0293 31. H 0.0034 0.0092 0.0092 -0.0168 -0.0098 0.0010 0.0206 0.0036 -0.0199 32. C -0.0310 0.3626 -0.0082 -0.0033 0.0210 -0.0015 -0.0070 -0.0007 0.0059 33. C -0.0072 0.1728 0.0695 0.0555 -0.0013 -0.0089 -0.0335 0.0034 0.0028 34. C 0.0074 -0.0002 0.0050 -0.0129 0.0034 -0.0006 0.0098 0.0020 -0.0098 35. H 0.0007 -0.0026 0.0035 0.0075 0.0031 -0.0010 -0.0052 0.0004 -0.0028 36. C -0.0328 0.0964 -0.0077 -0.0348 0.0087 0.0037 0.0331 -0.0021 -0.0151 37. H -0.0110 0.0325 -0.0008 -0.0045 -0.0033 0.0003 0.0062 -0.0001 0.0012 38. C 0.0339 0.0266 0.0094 0.0045 -0.0091 0.0002 -0.0117 -0.0008 0.0020 39. H 0.0355 0.0045 -0.0011 0.0048 0.0003 -0.0004 -0.0059 0.0000 -0.0008 40. C -0.0765 -0.0680 -0.0060 0.0154 0.0038 -0.0028 -0.0031 0.0022 0.0130 41. C 0.0738 0.0168 0.0208 0.0156 0.0028 -0.0025 -0.0152 0.0003 0.0006 42. H 0.1036 -0.0871 0.0167 -0.0016 -0.0004 0.0005 0.0029 -0.0005 -0.0014 43. C 0.0017 -0.0226 0.0076 -0.0027 0.0010 0.0000 0.0045 0.0010 -0.0036 44. H -0.0214 0.0304 0.0009 -0.0072 0.0011 0.0003 0.0076 -0.0008 -0.0013 45. H 0.0163 -0.0175 0.0019 0.0065 -0.0009 -0.0003 -0.0075 0.0000 0.0004 46. H 0.0206 -0.0343 0.0058 0.0042 -0.0002 0.0008 -0.0036 -0.0002 0.0007 47. C 0.0345 -0.0876 0.0153 0.0172 -0.0068 0.0002 -0.0206 -0.0007 0.0097 48. H 0.0052 -0.0173 -0.0017 0.0018 0.0002 0.0003 -0.0010 0.0006 -0.0004 49. H 0.0045 -0.0145 0.0016 0.0013 -0.0009 0.0004 -0.0025 -0.0001 0.0014 50. H -0.0095 0.0233 0.0041 -0.0055 0.0009 -0.0006 0.0070 0.0007 -0.0011 51. C -0.0670 -0.0376 -0.1180 -0.0031 0.0119 -0.0020 0.0053 0.0001 -0.0014 52. H 0.1336 0.0482 -0.0306 -0.0130 -0.0271 0.0007 0.0121 0.0010 0.0144 53. C 0.0011 0.0687 0.0102 0.0048 -0.0143 -0.0035 -0.0015 -0.0037 0.0509 54. H 0.0295 0.0068 0.0005 -0.0025 0.0064 0.0023 -0.0032 -0.0008 -0.0032 55. H -0.0069 0.0152 -0.0027 0.0123 -0.0093 -0.0027 -0.0053 -0.0002 0.0068 56. H -0.0018 0.0104 0.0321 0.0172 0.0073 0.0006 0.0148 0.0027 0.0251 57. C 0.0247 0.0255 0.0250 -0.0046 -0.0131 -0.0016 0.0215 0.0002 0.0198 58. H -0.0140 0.0501 0.0127 0.0028 0.0025 0.0002 0.0006 -0.0004 0.0013 59. H -0.0003 -0.0165 0.0056 0.0031 0.0024 -0.0005 -0.0054 0.0003 -0.0039 60. H 0.0254 0.0152 0.0003 -0.0077 -0.0093 -0.0001 0.0105 -0.0001 0.0045 61. P 0.6499 -0.3737 -0.0158 0.0265 0.0138 0.0025 -0.0146 0.0000 -0.0033 62. C 0.0807 -0.1657 -0.0321 0.0426 -0.0060 0.0057 -0.0544 -0.0045 0.0088 63. C 0.0332 0.0297 0.0010 -0.0108 0.0001 -0.0005 0.0122 0.0002 -0.0013 64. C -0.0001 -0.0360 -0.0053 0.0125 -0.0008 0.0012 -0.0159 -0.0009 0.0027 65. H 0.0027 0.0054 0.0013 -0.0029 0.0003 -0.0002 0.0040 0.0002 -0.0004 66. C -0.0213 -0.0127 -0.0002 0.0025 -0.0013 0.0006 -0.0037 -0.0004 0.0004 67. H -0.0068 -0.0027 -0.0015 0.0014 0.0001 0.0002 -0.0019 -0.0001 0.0005 68. C -0.0473 0.0138 -0.0069 0.0026 0.0000 0.0006 -0.0044 -0.0005 0.0030 69. H 0.0045 -0.0046 -0.0005 -0.0004 0.0005 -0.0001 0.0007 0.0002 -0.0001 70. C 0.0897 -0.0064 0.0026 0.0034 0.0005 -0.0001 -0.0040 0.0000 -0.0009 71. C -0.0555 0.0282 -0.0019 -0.0069 -0.0008 0.0005 0.0071 -0.0003 0.0001 72. H -0.0300 0.0065 -0.0025 -0.0038 0.0004 -0.0001 0.0056 0.0004 0.0000 73. C 0.0152 0.0008 0.0001 0.0004 0.0004 -0.0002 -0.0004 0.0001 0.0000 74. H -0.0090 0.0059 0.0007 -0.0011 -0.0003 0.0001 0.0014 -0.0001 0.0001 75. H 0.0090 0.0016 0.0005 -0.0003 0.0002 -0.0001 0.0005 0.0001 -0.0003 76. H 0.0002 0.0092 0.0005 -0.0002 0.0003 -0.0002 0.0006 0.0001 -0.0005 77. C 0.0229 -0.0001 0.0006 0.0010 0.0001 -0.0002 -0.0010 0.0001 0.0005 78. H 0.0054 -0.0053 -0.0002 0.0001 0.0002 0.0001 -0.0005 0.0000 -0.0003 79. H 0.0005 -0.0011 0.0003 0.0002 0.0002 0.0000 -0.0004 0.0000 -0.0002 80. H -0.0094 0.0062 -0.0003 -0.0011 -0.0002 0.0000 0.0015 0.0000 0.0002 81. C -0.0506 -0.0460 -0.0248 0.0079 0.0024 0.0010 -0.0184 -0.0008 0.0005 82. H -0.0417 0.0112 -0.0044 -0.0023 0.0006 0.0003 -0.0010 0.0000 0.0001 83. C -0.0003 -0.0144 0.0050 0.0005 -0.0014 0.0001 0.0002 0.0000 0.0000 84. H 0.0001 0.0135 0.0003 -0.0012 0.0000 0.0000 0.0017 0.0000 0.0000 85. H 0.0014 0.0033 0.0006 -0.0015 0.0000 -0.0001 0.0019 0.0001 -0.0003 86. H -0.0083 -0.0122 -0.0032 0.0024 0.0006 0.0002 -0.0035 -0.0001 0.0004 87. C -0.1299 -0.0311 -0.0146 -0.0018 0.0012 0.0003 -0.0024 0.0004 0.0014 88. H 0.0205 0.0196 0.0042 0.0013 -0.0004 0.0000 -0.0009 -0.0001 -0.0002 89. H -0.0111 0.0066 0.0003 -0.0015 -0.0006 0.0001 0.0017 0.0001 0.0013 90. H -0.1171 0.0382 -0.0026 -0.0093 0.0015 -0.0004 0.0063 0.0005 0.0001 91. C 0.0030 0.0006 -0.0056 0.0026 0.0027 0.0000 -0.0023 0.0000 -0.0028 92. C 0.0415 -0.0114 0.0069 0.0111 -0.0004 -0.0004 -0.0149 -0.0005 -0.0004 93. C -0.0005 -0.0037 0.0036 0.0002 0.0016 -0.0006 0.0022 -0.0002 -0.0024 94. H -0.0039 -0.0043 -0.0001 -0.0005 0.0013 0.0000 0.0015 0.0000 -0.0008 95. C -0.0361 0.0323 -0.0040 -0.0108 0.0017 -0.0001 0.0149 -0.0001 -0.0019 96. H 0.0020 -0.0022 0.0007 0.0004 -0.0004 -0.0001 -0.0001 0.0000 0.0006 97. C -0.0034 -0.0003 0.0011 -0.0018 0.0005 0.0006 0.0011 -0.0001 -0.0017 98. H 0.0059 -0.0068 -0.0016 -0.0002 0.0006 0.0000 0.0002 0.0001 -0.0008 99. C 0.0601 -0.0552 0.0007 0.0129 0.0008 0.0001 -0.0157 0.0003 0.0015 100. C -0.0160 -0.0154 -0.0121 0.0015 -0.0001 0.0009 -0.0047 0.0013 0.0018 101. H -0.0295 0.0233 0.0152 -0.0004 -0.0082 -0.0011 0.0039 0.0003 0.0004 102. C 0.0109 0.0106 0.0128 -0.0001 0.0095 0.0012 -0.0021 0.0003 -0.0078 103. H 0.0011 -0.0017 -0.0003 0.0009 0.0002 0.0001 -0.0007 0.0000 -0.0005 104. H 0.0022 0.0008 0.0051 -0.0024 0.0042 0.0006 0.0001 0.0004 -0.0044 105. H 0.0011 -0.0121 0.0008 0.0021 -0.0015 -0.0003 0.0003 -0.0001 0.0014 106. C 0.0318 -0.0834 0.0053 0.0128 0.0083 0.0001 -0.0044 -0.0023 -0.0045 107. H 0.0085 -0.0269 0.0058 -0.0023 0.0021 -0.0009 -0.0022 0.0000 -0.0038 108. H -0.0132 0.0988 0.0080 -0.0017 0.0026 0.0002 -0.0004 -0.0013 -0.0029 109. H -0.0126 0.0249 -0.0032 -0.0009 -0.0023 0.0008 0.0020 0.0010 0.0014 110. C -0.0027 -0.0052 -0.0039 -0.0023 0.0013 0.0001 0.0030 0.0002 -0.0009 111. H 0.0188 -0.0037 -0.0005 0.0021 0.0012 -0.0002 -0.0009 0.0004 -0.0002 112. C 0.0118 -0.0006 0.0000 0.0015 -0.0003 -0.0002 -0.0029 0.0002 0.0002 113. H 0.0135 0.0003 0.0013 0.0012 -0.0001 0.0000 -0.0014 0.0000 -0.0001 114. H -0.0041 0.0026 -0.0006 -0.0012 0.0003 0.0000 0.0016 0.0000 0.0000 115. H -0.0035 -0.0016 -0.0012 -0.0006 0.0001 0.0000 0.0006 0.0000 0.0006 116. C 0.0077 0.0007 0.0011 -0.0009 0.0006 0.0003 0.0009 0.0002 0.0000 117. H -0.0010 0.0033 0.0003 -0.0009 0.0002 0.0000 0.0007 0.0001 0.0001 118. H 0.0005 -0.0030 -0.0004 0.0002 0.0000 0.0001 -0.0003 0.0001 0.0001 119. H 0.0083 -0.0054 0.0005 0.0015 -0.0001 -0.0001 -0.0018 -0.0001 -0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0063 0.1647 0.0414 -0.0092 -0.0168 0.0050 -0.0191 0.0978 0.0060 2. P 0.0041 0.0607 -0.1470 0.1559 -0.0003 0.0149 0.0180 -0.0321 -0.0575 3. C -0.0170 1.2807 -0.0920 -0.0838 0.2559 0.0277 -0.0418 0.0109 -0.0452 4. C -0.0088 -0.0044 0.4848 0.0672 0.1029 -0.0012 0.0969 0.0036 -0.1235 5. C 0.0129 -0.5673 -0.0245 -0.0436 0.2020 -0.0023 -0.0362 0.0362 0.0331 6. H -0.0088 0.0095 0.0044 0.0062 0.0152 -0.0001 -0.0054 0.0057 -0.0219 7. C -0.0288 -0.0684 -0.0351 -0.0052 -0.0069 0.0092 0.0066 -0.0186 -0.0308 8. H -0.0677 0.0578 0.0134 0.0159 0.0028 0.0039 -0.0055 0.0013 0.0049 9. C -0.0811 1.7116 0.0384 0.0400 -0.1254 -0.0075 0.0345 -0.0105 -0.0368 10. H 0.0000 0.0225 0.0084 0.0031 -0.0016 -0.0004 0.0009 -0.0006 0.0002 11. C 0.0225 0.0000 -0.0147 0.0111 -0.0085 -0.0147 0.0039 0.0082 0.0592 12. C 0.0084 -0.0147 0.0000 0.7965 -0.4369 -0.0053 0.0234 -0.0627 -1.2430 13. H 0.0031 0.0111 0.7965 0.0000 0.0638 0.0757 -0.0268 -0.0289 -0.0784 14. C -0.0016 -0.0085 -0.4369 0.0638 0.0000 0.1119 1.0431 -0.6860 0.1354 15. H -0.0004 -0.0147 -0.0053 0.0757 0.1119 0.0000 0.0226 0.0107 0.0290 16. H 0.0009 0.0039 0.0234 -0.0268 1.0431 0.0226 0.0000 0.0215 0.0148 17. H -0.0006 0.0082 -0.0627 -0.0289 -0.6860 0.0107 0.0215 0.0000 -0.0813 18. C 0.0002 0.0592 -1.2430 -0.0784 0.1354 0.0290 0.0148 -0.0813 0.0000 19. H 0.0005 0.0114 0.0312 -0.0179 0.1373 0.0091 0.0166 -0.0186 1.4263 20. H -0.0026 0.0094 0.0301 -0.0326 -0.0383 0.0013 -0.0051 0.0126 1.0451 21. H 0.0033 0.0021 0.0015 0.0681 -0.0273 -0.0032 -0.0006 0.0126 0.2434 22. C -0.0464 0.0817 0.0016 0.0009 0.0166 0.0027 -0.0025 -0.0003 -0.0273 23. H 0.0067 -0.0104 -0.0003 0.0017 -0.0051 -0.0002 -0.0027 0.0029 -0.0092 24. C -0.0035 0.0428 0.0044 0.0015 -0.0013 0.0002 -0.0004 0.0002 0.0011 25. H 0.0011 -0.0041 -0.0025 -0.0008 0.0028 -0.0001 -0.0006 0.0002 -0.0001 26. H -0.0002 -0.0313 0.0003 -0.0001 -0.0024 -0.0004 -0.0001 0.0010 -0.0016 27. H 0.0054 0.0068 0.0010 0.0015 -0.0003 0.0004 0.0004 -0.0005 0.0010 28. C 0.0266 -0.1445 -0.0012 0.0043 -0.0146 -0.0043 0.0042 0.0010 0.0243 29. H 0.0046 0.0112 0.0038 0.0011 0.0001 0.0001 0.0007 0.0005 0.0025 30. H 0.0034 0.0102 -0.0018 -0.0009 0.0066 0.0015 -0.0013 0.0005 -0.0026 31. H 0.0028 0.0181 -0.0010 0.0020 -0.0039 -0.0005 0.0013 -0.0011 -0.0003 32. C 0.0006 0.0339 -0.0103 -0.0010 -0.0022 0.0030 -0.0003 0.0063 0.0028 33. C -0.0033 0.0300 -0.0126 0.0085 0.0075 0.0025 -0.0019 0.0010 0.0005 34. C 0.0005 -0.0016 -0.0026 0.0011 0.0012 0.0003 0.0010 0.0013 -0.0024 35. H -0.0001 0.0070 -0.0030 0.0006 0.0038 0.0008 0.0001 0.0003 -0.0004 36. C 0.0040 -0.0152 -0.0083 0.0010 -0.0044 -0.0002 0.0030 -0.0007 -0.0049 37. H 0.0002 -0.0065 -0.0006 -0.0008 -0.0017 -0.0014 0.0000 0.0002 -0.0006 38. C 0.0001 0.0089 0.0033 0.0007 0.0014 0.0006 -0.0001 0.0020 -0.0008 39. H 0.0001 0.0063 -0.0009 -0.0002 0.0035 0.0004 0.0003 0.0006 -0.0017 40. C -0.0049 -0.0361 0.0116 -0.0034 -0.0154 0.0017 -0.0045 0.0004 -0.0091 41. C -0.0009 0.0240 -0.0086 0.0025 0.0156 0.0004 0.0009 0.0005 0.0032 42. H -0.0011 0.0004 0.0001 0.0037 -0.0041 0.0000 0.0000 0.0021 0.0024 43. C -0.0009 -0.0071 -0.0017 0.0029 0.0000 0.0004 -0.0002 0.0003 -0.0001 44. H 0.0000 -0.0049 0.0001 0.0006 -0.0069 -0.0009 -0.0002 0.0002 -0.0022 45. H -0.0001 0.0058 0.0005 0.0000 0.0019 0.0005 -0.0003 0.0010 0.0010 46. H 0.0006 0.0047 0.0000 0.0002 0.0036 0.0008 0.0000 0.0000 0.0007 47. C -0.0020 0.0163 0.0055 0.0011 0.0029 0.0018 -0.0007 -0.0004 0.0046 48. H -0.0003 0.0072 -0.0003 0.0005 0.0007 0.0003 0.0002 0.0004 0.0010 49. H 0.0003 0.0044 -0.0006 -0.0001 0.0018 0.0005 0.0002 -0.0001 0.0010 50. H 0.0004 -0.0034 -0.0013 0.0009 -0.0041 -0.0008 -0.0002 0.0003 -0.0022 51. C -0.0020 -0.0030 0.0123 0.0018 -0.0142 0.0020 0.0002 -0.0041 -0.0015 52. H 0.0029 -0.0270 -0.0278 0.0179 0.0273 0.0086 0.0041 -0.0033 0.0347 53. C 0.0025 0.0391 -0.0011 0.0011 -0.0001 -0.0013 -0.0033 0.0037 -0.0396 54. H 0.0008 -0.0046 -0.0058 -0.0032 0.0072 -0.0014 -0.0002 0.0016 0.0087 55. H 0.0016 0.0056 0.0013 0.0025 -0.0082 0.0007 -0.0009 0.0016 -0.0320 56. H -0.0014 0.0450 -0.0027 0.0026 -0.0043 0.0007 -0.0002 0.0003 -0.0004 57. C 0.0015 -0.0141 -0.0074 -0.0080 0.0045 -0.0046 0.0013 0.0022 -0.0078 58. H 0.0005 0.0059 -0.0002 0.0017 0.0006 0.0004 -0.0008 -0.0005 -0.0009 59. H -0.0004 0.0028 0.0002 -0.0005 -0.0031 -0.0003 -0.0011 0.0007 -0.0108 60. H 0.0008 -0.0135 -0.0024 -0.0026 0.0009 -0.0016 0.0014 0.0013 -0.0011 61. P 0.0027 0.0203 0.0180 0.0035 0.0302 0.0060 0.0024 0.0030 0.0122 62. C 0.0039 0.0470 -0.0046 -0.0054 0.0145 0.0013 -0.0018 0.0048 0.0020 63. C 0.0002 -0.0062 -0.0014 0.0014 -0.0020 -0.0009 0.0011 0.0020 -0.0013 64. C 0.0007 0.0122 -0.0003 -0.0012 0.0061 0.0006 -0.0006 -0.0003 0.0017 65. H -0.0002 -0.0030 0.0002 0.0004 -0.0021 -0.0001 0.0000 -0.0002 -0.0003 66. C 0.0003 0.0030 0.0010 -0.0011 -0.0028 -0.0002 -0.0003 0.0000 -0.0009 67. H 0.0001 0.0013 -0.0001 -0.0003 -0.0001 -0.0001 -0.0001 -0.0002 -0.0001 68. C 0.0007 0.0045 -0.0004 -0.0014 -0.0038 -0.0007 -0.0001 0.0000 -0.0019 69. H -0.0001 -0.0006 0.0004 0.0004 0.0012 0.0003 0.0001 0.0006 0.0006 70. C 0.0002 0.0050 -0.0001 0.0027 0.0162 0.0024 0.0001 0.0055 0.0059 71. C 0.0004 -0.0053 -0.0016 -0.0013 -0.0161 -0.0017 -0.0011 -0.0025 -0.0048 72. H -0.0003 -0.0067 0.0026 0.0004 -0.0116 -0.0004 -0.0004 0.0005 -0.0035 73. C -0.0001 0.0001 0.0002 0.0001 0.0018 0.0003 -0.0007 0.0015 0.0010 74. H 0.0001 -0.0004 -0.0002 -0.0002 -0.0029 -0.0004 0.0000 -0.0011 -0.0008 75. H -0.0001 -0.0002 0.0003 0.0002 0.0006 0.0002 -0.0003 0.0004 0.0003 76. H 0.0000 -0.0012 -0.0003 0.0002 0.0014 -0.0002 0.0009 0.0002 -0.0004 77. C -0.0001 0.0018 0.0013 0.0009 0.0018 0.0003 0.0005 0.0010 0.0010 78. H 0.0001 0.0001 0.0000 -0.0005 0.0021 0.0000 -0.0002 -0.0004 0.0008 79. H 0.0000 0.0001 0.0000 0.0002 0.0001 0.0000 -0.0003 0.0000 0.0003 80. H 0.0001 -0.0010 -0.0003 0.0000 -0.0020 -0.0004 0.0002 0.0000 -0.0010 81. C 0.0012 0.0125 -0.0006 0.0003 0.0149 0.0033 0.0003 0.0100 0.0043 82. H 0.0002 0.0019 -0.0024 0.0010 -0.0001 0.0009 0.0004 0.0009 0.0011 83. C -0.0002 0.0004 0.0000 -0.0009 -0.0012 -0.0003 0.0000 -0.0013 -0.0001 84. H 0.0000 -0.0010 -0.0003 0.0001 -0.0006 -0.0001 0.0000 0.0006 -0.0004 85. H -0.0001 -0.0017 0.0002 0.0002 -0.0007 -0.0001 -0.0001 0.0003 -0.0002 86. H 0.0001 0.0024 0.0002 0.0000 0.0018 0.0003 -0.0002 0.0008 0.0005 87. C -0.0002 0.0020 0.0024 -0.0002 0.0049 -0.0017 -0.0044 0.0142 -0.0027 88. H 0.0002 0.0007 -0.0005 0.0004 0.0009 0.0001 0.0009 -0.0017 0.0005 89. H -0.0003 0.0015 -0.0007 0.0003 0.0004 0.0000 0.0000 0.0017 0.0002 90. H -0.0001 -0.0036 -0.0062 0.0009 0.0045 -0.0002 -0.0007 0.0020 0.0008 91. C 0.0005 0.0002 -0.0005 -0.0007 0.0083 -0.0015 0.0046 0.0081 -0.0002 92. C -0.0002 0.0105 -0.0052 0.0012 0.0093 0.0015 -0.0019 0.0032 0.0023 93. C -0.0006 -0.0024 -0.0056 -0.0018 -0.0057 -0.0003 -0.0002 0.0014 -0.0031 94. H -0.0001 -0.0016 -0.0010 0.0001 -0.0032 0.0008 -0.0008 0.0001 -0.0001 95. C 0.0007 -0.0081 -0.0010 -0.0019 -0.0147 -0.0028 0.0002 0.0005 -0.0061 96. H -0.0001 -0.0003 -0.0002 0.0002 0.0026 0.0009 0.0003 -0.0009 0.0008 97. C 0.0004 0.0010 0.0013 0.0017 -0.0067 0.0001 -0.0020 -0.0007 0.0001 98. H 0.0001 -0.0003 0.0006 0.0004 0.0009 0.0002 0.0001 0.0005 0.0002 99. C -0.0008 0.0074 0.0001 0.0020 0.0161 0.0023 -0.0006 0.0014 0.0077 100. C 0.0002 0.0031 0.0063 0.0046 -0.0103 -0.0076 0.0095 0.0073 0.0012 101. H 0.0003 -0.0053 0.0145 -0.0020 -0.0162 -0.0050 0.0007 0.0097 -0.0104 102. C -0.0002 -0.0019 -0.0104 0.0027 -0.0144 0.0083 -0.0143 -0.0065 0.0017 103. H 0.0002 0.0011 0.0002 -0.0001 0.0061 0.0002 0.0014 0.0012 0.0019 104. H -0.0001 -0.0003 0.0020 0.0024 -0.0258 0.0018 0.0006 -0.0014 -0.0032 105. H -0.0004 -0.0014 0.0016 0.0000 0.0089 0.0001 0.0012 -0.0005 -0.0001 106. C -0.0014 0.0028 -0.0135 0.0112 0.0011 0.0046 -0.0199 0.0012 -0.0115 107. H 0.0000 0.0013 0.0009 0.0377 -0.0006 0.0037 -0.0047 0.0014 -0.0179 108. H 0.0009 0.0052 -0.0113 0.0099 0.0011 -0.0048 0.0015 0.0015 0.0039 109. H 0.0008 0.0013 0.0040 -0.0004 0.0001 0.0005 -0.0004 -0.0020 0.0030 110. C -0.0001 -0.0036 0.0014 0.0008 -0.0026 0.0007 0.0000 -0.0005 0.0011 111. H 0.0001 0.0009 0.0011 0.0002 0.0030 0.0001 0.0003 0.0024 -0.0003 112. C -0.0002 0.0004 0.0005 0.0011 0.0028 0.0006 -0.0006 0.0007 0.0009 113. H 0.0000 0.0016 -0.0003 0.0003 0.0025 0.0003 0.0001 0.0002 0.0009 114. H 0.0000 -0.0009 0.0003 0.0000 -0.0015 -0.0002 0.0001 0.0001 -0.0005 115. H 0.0000 -0.0004 0.0001 0.0000 -0.0013 0.0000 -0.0003 0.0000 -0.0002 116. C 0.0002 0.0011 0.0017 0.0008 0.0001 0.0003 0.0001 0.0001 0.0014 117. H 0.0000 -0.0003 0.0009 0.0005 -0.0011 0.0001 -0.0002 0.0003 0.0002 118. H 0.0000 -0.0002 0.0002 0.0001 0.0002 0.0001 -0.0002 0.0001 0.0002 119. H 0.0000 0.0013 -0.0002 -0.0001 0.0022 0.0002 0.0001 0.0003 0.0006 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0107 0.0024 0.0160 -0.0010 0.0020 0.0119 -0.0128 0.0178 0.0074 2. P 0.0174 0.0051 -0.0227 0.0387 0.0045 0.0193 0.0254 -0.0276 0.0063 3. C -0.0044 0.0146 -0.0134 -0.0561 0.0257 -0.0101 -0.0189 0.0370 -0.0104 4. C -0.0359 0.0586 0.0005 -0.0213 -0.0156 -0.0039 0.0131 -0.0062 0.0028 5. C 0.0126 0.0460 -0.0138 0.0074 -0.0147 -0.0085 0.0054 -0.0327 0.0065 6. H 0.0012 0.0095 0.0036 0.0171 0.0010 0.0020 0.0018 -0.0010 -0.0007 7. C -0.0128 0.0136 0.0052 -0.0731 0.0107 -0.0095 -0.0162 0.0122 0.0088 8. H 0.0022 -0.0047 0.0034 -0.0358 0.0233 0.0053 0.0031 -0.0045 0.0011 9. C 0.0037 -0.0094 0.0002 0.0245 0.0467 0.0209 0.0068 0.0364 -0.0142 10. H 0.0005 -0.0026 0.0033 -0.0464 0.0067 -0.0035 0.0011 -0.0002 0.0054 11. C 0.0114 0.0094 0.0021 0.0817 -0.0104 0.0428 -0.0041 -0.0313 0.0068 12. C 0.0312 0.0301 0.0015 0.0016 -0.0003 0.0044 -0.0025 0.0003 0.0010 13. H -0.0179 -0.0326 0.0681 0.0009 0.0017 0.0015 -0.0008 -0.0001 0.0015 14. C 0.1373 -0.0383 -0.0273 0.0166 -0.0051 -0.0013 0.0028 -0.0024 -0.0003 15. H 0.0091 0.0013 -0.0032 0.0027 -0.0002 0.0002 -0.0001 -0.0004 0.0004 16. H 0.0166 -0.0051 -0.0006 -0.0025 -0.0027 -0.0004 -0.0006 -0.0001 0.0004 17. H -0.0186 0.0126 0.0126 -0.0003 0.0029 0.0002 0.0002 0.0010 -0.0005 18. C 1.4263 1.0451 0.2434 -0.0273 -0.0092 0.0011 -0.0001 -0.0016 0.0010 19. H 0.0000 0.0371 0.0213 0.0034 0.0001 -0.0010 -0.0005 0.0014 -0.0010 20. H 0.0371 0.0000 0.0258 -0.0064 -0.0017 0.0004 0.0015 -0.0020 0.0003 21. H 0.0213 0.0258 0.0000 0.0009 0.0003 -0.0010 -0.0011 0.0010 0.0007 22. C 0.0034 -0.0064 0.0009 0.0000 0.2610 0.0236 0.0007 -0.0164 0.0602 23. H 0.0001 -0.0017 0.0003 0.2610 0.0000 -0.0238 0.1000 -0.0383 -0.0414 24. C -0.0010 0.0004 -0.0010 0.0236 -0.0238 0.0000 0.6823 -0.3999 1.7734 25. H -0.0005 0.0015 -0.0011 0.0007 0.1000 0.6823 0.0000 0.0144 0.0383 26. H 0.0014 -0.0020 0.0010 -0.0164 -0.0383 -0.3999 0.0144 0.0000 0.0304 27. H -0.0010 0.0003 0.0007 0.0602 -0.0414 1.7734 0.0383 0.0304 0.0000 28. C 0.0014 0.0036 0.0009 -1.4740 0.0092 0.2781 -0.0517 -0.0311 0.1684 29. H 0.0001 0.0001 0.0008 -0.0407 -0.0471 -0.0424 0.0131 0.0181 -0.0207 30. H 0.0001 -0.0005 0.0004 -0.0714 -0.0462 0.0312 -0.0012 -0.0088 0.0182 31. H 0.0004 0.0003 -0.0004 0.0086 0.1068 0.0103 -0.0021 -0.0022 0.0162 32. C 0.0056 -0.0008 0.0006 -0.0271 -0.0028 0.0104 -0.0017 0.0013 -0.0008 33. C -0.0009 -0.0002 -0.0001 0.0256 -0.0143 0.0156 -0.0120 0.0079 0.0140 34. C -0.0011 -0.0003 -0.0001 -0.0043 0.0126 -0.0044 -0.0038 0.0057 0.0083 35. H 0.0005 0.0004 -0.0009 0.0022 0.0018 0.0030 0.0021 -0.0023 0.0007 36. C 0.0002 0.0010 -0.0035 0.0091 0.0003 -0.0046 0.0040 0.0003 -0.0059 37. H 0.0001 0.0000 0.0001 0.0005 0.0012 0.0036 -0.0017 0.0021 0.0036 38. C -0.0006 -0.0003 0.0010 0.0076 -0.0011 0.0051 0.0046 0.0023 -0.0219 39. H -0.0005 0.0003 -0.0001 0.0020 0.0008 -0.0010 0.0009 0.0007 0.0009 40. C -0.0146 -0.0009 0.0046 -0.0355 0.0186 -0.0063 0.0054 -0.0015 -0.0206 41. C 0.0026 0.0007 -0.0014 -0.0008 -0.0285 0.0102 -0.0008 0.0004 0.0080 42. H 0.0008 0.0000 0.0014 -0.0142 0.0049 0.0021 -0.0032 0.0008 0.0018 43. C 0.0000 -0.0002 0.0008 0.0040 0.0144 -0.0033 0.0018 0.0005 0.0029 44. H -0.0002 0.0003 -0.0007 0.0005 0.0043 -0.0015 -0.0021 0.0007 0.0009 45. H 0.0000 0.0001 0.0002 -0.0038 0.0022 0.0035 -0.0005 -0.0002 0.0000 46. H 0.0001 0.0003 0.0003 0.0007 -0.0026 -0.0014 0.0004 0.0022 0.0001 47. C -0.0006 -0.0001 0.0022 -0.0063 -0.0279 0.0029 -0.0083 0.0084 0.0019 48. H -0.0004 0.0000 0.0006 -0.0038 0.0127 0.0031 -0.0006 -0.0014 0.0018 49. H 0.0003 0.0001 0.0001 -0.0035 -0.0069 -0.0045 -0.0013 0.0028 -0.0001 50. H -0.0001 0.0000 -0.0004 -0.0022 0.0016 0.0017 -0.0002 -0.0005 0.0003 51. C 0.0080 0.0019 -0.0013 0.0023 -0.0002 0.0121 -0.0022 -0.0014 0.0062 52. H 0.0132 -0.0066 0.0039 -0.0004 -0.0008 -0.0015 -0.0006 0.0002 0.0014 53. C -0.0299 0.0026 0.0033 0.0181 0.0053 -0.0169 0.0080 -0.0006 -0.0156 54. H 0.0026 -0.0001 -0.0004 0.0063 -0.0002 -0.0059 -0.0001 0.0003 0.0009 55. H -0.0200 0.0020 0.0019 -0.0011 -0.0003 0.0035 -0.0002 -0.0009 -0.0008 56. H 0.0018 0.0002 0.0005 -0.0004 0.0013 0.0025 0.0005 0.0004 0.0050 57. C -0.0127 -0.0004 0.0022 0.0024 0.0036 0.0034 0.0027 -0.0016 -0.0056 58. H 0.0020 0.0000 0.0000 -0.0004 0.0003 -0.0046 0.0011 0.0001 -0.0004 59. H -0.0105 0.0001 0.0016 -0.0009 0.0008 0.0033 0.0002 0.0001 -0.0019 60. H 0.0003 -0.0001 -0.0003 0.0005 -0.0006 -0.0009 -0.0006 -0.0001 0.0019 61. P -0.0006 -0.0009 0.0049 0.0061 0.0059 0.0144 0.0097 0.0000 -0.0011 62. C -0.0005 0.0022 -0.0004 -0.0065 -0.0012 -0.0006 -0.0050 0.0056 0.0024 63. C 0.0001 -0.0004 0.0000 0.0010 -0.0037 0.0016 0.0010 -0.0008 0.0005 64. C 0.0001 0.0004 0.0000 -0.0016 0.0026 0.0000 -0.0012 0.0015 0.0005 65. H 0.0001 -0.0001 0.0001 0.0001 -0.0004 0.0002 0.0002 -0.0003 0.0000 66. C -0.0005 0.0004 0.0001 -0.0008 -0.0022 -0.0007 -0.0008 0.0005 0.0003 67. H 0.0000 0.0001 0.0000 -0.0001 0.0004 -0.0002 -0.0002 0.0001 0.0000 68. C -0.0004 0.0005 -0.0005 0.0001 0.0003 -0.0006 -0.0009 0.0005 0.0005 69. H 0.0001 -0.0001 0.0001 0.0002 0.0003 0.0005 0.0004 -0.0001 0.0000 70. C 0.0014 -0.0005 0.0000 -0.0013 -0.0018 0.0033 0.0021 0.0001 0.0004 71. C -0.0007 0.0005 -0.0006 -0.0006 -0.0038 -0.0018 -0.0012 -0.0001 0.0007 72. H -0.0014 0.0003 0.0005 0.0002 -0.0040 -0.0016 -0.0004 0.0001 -0.0001 73. C 0.0002 0.0000 0.0001 -0.0002 0.0010 0.0005 0.0004 -0.0001 0.0000 74. H -0.0001 0.0001 -0.0001 0.0001 -0.0013 -0.0003 -0.0004 0.0000 0.0001 75. H 0.0000 0.0000 0.0001 0.0002 0.0001 0.0003 0.0002 -0.0001 -0.0001 76. H 0.0000 -0.0003 0.0001 0.0005 0.0000 -0.0002 0.0004 -0.0001 -0.0002 77. C 0.0001 0.0000 0.0002 0.0002 0.0011 0.0009 0.0004 0.0000 0.0000 78. H 0.0001 0.0000 -0.0001 -0.0001 0.0011 -0.0001 0.0001 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 80. H -0.0002 0.0000 0.0000 -0.0001 -0.0010 -0.0001 -0.0001 -0.0001 0.0001 81. C 0.0002 -0.0002 0.0004 0.0028 -0.0016 0.0021 0.0013 0.0007 0.0000 82. H 0.0001 -0.0002 0.0004 0.0025 -0.0022 0.0004 0.0004 0.0002 0.0004 83. C 0.0000 -0.0001 0.0004 -0.0009 0.0018 0.0004 -0.0005 0.0001 0.0004 84. H 0.0001 0.0000 -0.0002 0.0004 -0.0001 -0.0004 0.0000 -0.0001 0.0000 85. H 0.0000 0.0000 0.0000 -0.0004 0.0011 0.0003 0.0002 -0.0002 0.0001 86. H 0.0000 0.0000 0.0000 0.0001 -0.0012 0.0002 -0.0001 0.0003 -0.0001 87. C -0.0008 -0.0004 0.0002 0.0014 0.0011 0.0044 -0.0012 0.0009 0.0012 88. H 0.0003 0.0001 -0.0002 -0.0004 0.0001 -0.0011 0.0001 -0.0001 -0.0002 89. H 0.0001 -0.0001 0.0000 -0.0016 -0.0010 0.0004 -0.0004 0.0001 0.0005 90. H 0.0012 -0.0003 -0.0005 0.0064 0.0014 0.0009 0.0000 -0.0002 -0.0002 91. C -0.0007 0.0000 0.0002 0.0016 -0.0033 -0.0004 0.0025 -0.0004 -0.0015 92. C -0.0001 -0.0012 0.0004 -0.0010 0.0071 -0.0004 0.0000 0.0006 0.0000 93. C -0.0001 -0.0020 0.0006 -0.0005 -0.0019 0.0005 -0.0001 -0.0001 0.0000 94. H -0.0002 0.0006 -0.0004 -0.0001 -0.0009 0.0003 0.0001 -0.0001 0.0000 95. C -0.0011 0.0000 -0.0008 0.0020 -0.0037 -0.0003 0.0007 -0.0006 -0.0004 96. H 0.0002 0.0003 -0.0003 -0.0003 0.0010 -0.0002 -0.0002 0.0000 0.0001 97. C 0.0000 0.0012 -0.0005 0.0010 -0.0033 0.0003 0.0002 0.0001 0.0000 98. H -0.0001 -0.0001 0.0003 0.0006 -0.0003 0.0005 0.0005 -0.0001 -0.0002 99. C 0.0016 -0.0002 0.0003 -0.0026 0.0046 0.0014 0.0004 0.0005 0.0001 100. C -0.0010 0.0008 -0.0003 0.0031 -0.0032 0.0013 -0.0002 -0.0006 0.0002 101. H -0.0029 0.0002 0.0012 0.0015 0.0027 -0.0030 0.0011 -0.0006 -0.0012 102. C 0.0022 -0.0030 -0.0001 0.0004 0.0016 -0.0007 -0.0001 0.0004 0.0000 103. H 0.0002 0.0007 -0.0003 0.0007 0.0003 0.0003 0.0002 0.0000 -0.0001 104. H 0.0004 -0.0024 0.0008 0.0015 -0.0008 0.0002 0.0003 0.0000 -0.0001 105. H -0.0004 0.0003 -0.0001 -0.0014 0.0013 -0.0002 -0.0004 0.0001 0.0001 106. C 0.0010 -0.0074 -0.0039 0.0003 -0.0019 0.0012 -0.0019 0.0006 0.0007 107. H 0.0025 -0.0136 0.0021 0.0012 -0.0003 0.0005 0.0000 0.0003 0.0001 108. H 0.0006 0.0041 -0.0035 0.0019 0.0034 -0.0010 0.0001 0.0003 0.0001 109. H 0.0004 -0.0003 0.0016 0.0018 -0.0004 0.0000 0.0003 -0.0002 -0.0002 110. C -0.0003 0.0008 0.0001 -0.0009 -0.0051 0.0011 0.0001 -0.0001 0.0003 111. H -0.0003 -0.0001 0.0000 0.0024 0.0010 -0.0015 0.0011 0.0003 -0.0008 112. C 0.0001 -0.0003 0.0002 -0.0002 0.0006 -0.0001 0.0001 0.0002 -0.0001 113. H 0.0002 0.0001 -0.0001 0.0003 0.0013 0.0001 0.0002 0.0000 0.0000 114. H -0.0002 0.0001 0.0000 0.0002 -0.0008 0.0003 0.0001 -0.0001 0.0000 115. H -0.0001 0.0000 0.0000 -0.0005 -0.0001 0.0002 -0.0001 0.0000 0.0002 116. C 0.0001 0.0003 -0.0002 0.0031 0.0048 0.0010 0.0015 -0.0003 -0.0004 117. H -0.0001 0.0001 -0.0001 0.0012 0.0008 0.0004 0.0002 0.0002 -0.0001 118. H 0.0000 0.0002 0.0000 -0.0003 -0.0003 -0.0002 0.0001 0.0000 0.0000 119. H 0.0001 -0.0001 0.0000 -0.0007 0.0004 0.0000 -0.0001 0.0001 -0.0001 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0539 0.0004 -0.0051 0.0034 -0.0310 -0.0072 0.0074 0.0007 -0.0328 2. P -0.0359 -0.0162 -0.0001 0.0092 0.3626 0.1728 -0.0002 -0.0026 0.0964 3. C 0.2596 0.0189 -0.0420 0.0092 -0.0082 0.0695 0.0050 0.0035 -0.0077 4. C -0.0131 -0.0059 0.0159 -0.0168 -0.0033 0.0555 -0.0129 0.0075 -0.0348 5. C -0.1549 -0.0081 0.0287 -0.0098 0.0210 -0.0013 0.0034 0.0031 0.0087 6. H 0.0014 -0.0007 -0.0002 0.0010 -0.0015 -0.0089 -0.0006 -0.0010 0.0037 7. C 0.0119 -0.0007 -0.0166 0.0206 -0.0070 -0.0335 0.0098 -0.0052 0.0331 8. H -0.0060 0.0011 -0.0045 0.0036 -0.0007 0.0034 0.0020 0.0004 -0.0021 9. C 0.1513 0.0090 -0.0293 -0.0199 0.0059 0.0028 -0.0098 -0.0028 -0.0151 10. H 0.0266 0.0046 0.0034 0.0028 0.0006 -0.0033 0.0005 -0.0001 0.0040 11. C -0.1445 0.0112 0.0102 0.0181 0.0339 0.0300 -0.0016 0.0070 -0.0152 12. C -0.0012 0.0038 -0.0018 -0.0010 -0.0103 -0.0126 -0.0026 -0.0030 -0.0083 13. H 0.0043 0.0011 -0.0009 0.0020 -0.0010 0.0085 0.0011 0.0006 0.0010 14. C -0.0146 0.0001 0.0066 -0.0039 -0.0022 0.0075 0.0012 0.0038 -0.0044 15. H -0.0043 0.0001 0.0015 -0.0005 0.0030 0.0025 0.0003 0.0008 -0.0002 16. H 0.0042 0.0007 -0.0013 0.0013 -0.0003 -0.0019 0.0010 0.0001 0.0030 17. H 0.0010 0.0005 0.0005 -0.0011 0.0063 0.0010 0.0013 0.0003 -0.0007 18. C 0.0243 0.0025 -0.0026 -0.0003 0.0028 0.0005 -0.0024 -0.0004 -0.0049 19. H 0.0014 0.0001 0.0001 0.0004 0.0056 -0.0009 -0.0011 0.0005 0.0002 20. H 0.0036 0.0001 -0.0005 0.0003 -0.0008 -0.0002 -0.0003 0.0004 0.0010 21. H 0.0009 0.0008 0.0004 -0.0004 0.0006 -0.0001 -0.0001 -0.0009 -0.0035 22. C -1.4740 -0.0407 -0.0714 0.0086 -0.0271 0.0256 -0.0043 0.0022 0.0091 23. H 0.0092 -0.0471 -0.0462 0.1068 -0.0028 -0.0143 0.0126 0.0018 0.0003 24. C 0.2781 -0.0424 0.0312 0.0103 0.0104 0.0156 -0.0044 0.0030 -0.0046 25. H -0.0517 0.0131 -0.0012 -0.0021 -0.0017 -0.0120 -0.0038 0.0021 0.0040 26. H -0.0311 0.0181 -0.0088 -0.0022 0.0013 0.0079 0.0057 -0.0023 0.0003 27. H 0.1684 -0.0207 0.0182 0.0162 -0.0008 0.0140 0.0083 0.0007 -0.0059 28. C 0.0000 -0.1496 -0.3711 0.5699 -0.0124 -0.0145 -0.0111 0.0014 0.0101 29. H -0.1496 0.0000 0.0092 0.0186 0.0000 0.0024 -0.0010 0.0002 0.0009 30. H -0.3711 0.0092 0.0000 0.0154 -0.0033 -0.0026 -0.0004 -0.0004 0.0024 31. H 0.5699 0.0186 0.0154 0.0000 0.0022 0.0017 0.0028 0.0003 -0.0047 32. C -0.0124 0.0000 -0.0033 0.0022 0.0000 0.2033 -0.0360 -0.0301 -0.0781 33. C -0.0145 0.0024 -0.0026 0.0017 0.2033 0.0000 0.7702 -0.0174 -0.1111 34. C -0.0111 -0.0010 -0.0004 0.0028 -0.0360 0.7702 0.0000 -0.3028 -0.9436 35. H 0.0014 0.0002 -0.0004 0.0003 -0.0301 -0.0174 -0.3028 0.0000 -0.0875 36. C 0.0101 0.0009 0.0024 -0.0047 -0.0781 -0.1111 -0.9436 -0.0875 0.0000 37. H 0.0010 -0.0003 0.0003 0.0000 0.0209 0.0816 -0.0187 -0.0674 0.9258 38. C 0.0144 0.0007 0.0025 -0.0017 0.0571 -0.1227 -0.0857 -0.0102 0.4009 39. H -0.0011 0.0002 -0.0003 0.0002 0.1452 0.0372 0.1356 -0.0098 0.0788 40. C -0.0046 -0.0022 -0.0014 0.0029 -0.9707 -0.2405 -0.0880 -0.0030 0.1285 41. C 0.0117 0.0051 -0.0094 0.0002 -0.0915 -1.1871 -0.0010 -0.0756 -0.1173 42. H -0.0065 0.0008 -0.0010 -0.0013 0.0317 -0.0535 0.0293 0.0092 0.0118 43. C -0.0056 0.0005 0.0005 0.0002 -0.0221 -0.0319 -0.0141 -0.0067 -0.0149 44. H -0.0007 -0.0003 0.0001 -0.0010 -0.0107 0.0149 0.0010 -0.0017 -0.0042 45. H 0.0006 0.0005 -0.0008 0.0005 0.0160 -0.0523 0.0174 -0.0032 -0.0047 46. H 0.0008 -0.0003 0.0017 -0.0001 -0.0076 0.0108 -0.0131 0.0054 0.0077 47. C 0.0203 0.0039 -0.0122 0.0031 0.0425 -0.0790 -0.0061 0.0422 -0.0134 48. H 0.0163 0.0028 -0.0087 0.0029 0.0052 0.0210 -0.0132 -0.0006 0.0035 49. H 0.0038 0.0008 -0.0042 0.0016 -0.0138 -0.0348 -0.0112 0.0085 -0.0054 50. H -0.0071 0.0001 0.0024 -0.0013 -0.0059 0.0146 -0.0142 0.0079 0.0050 51. C 0.0100 0.0009 0.0001 0.0000 -0.0745 -0.0295 -0.0275 -0.0010 -0.0543 52. H -0.0050 0.0005 0.0009 0.0004 -0.1115 0.0307 -0.0008 0.0025 -0.0178 53. C 0.0027 0.0041 -0.0029 0.0013 0.0017 -0.0076 -0.0060 0.0031 0.0274 54. H -0.0037 0.0012 0.0003 -0.0005 0.0125 -0.0071 -0.0051 0.0014 0.0079 55. H 0.0054 -0.0001 -0.0002 0.0000 -0.0277 0.0109 0.0200 0.0001 0.0050 56. H 0.0055 0.0009 -0.0012 0.0012 0.0132 -0.0048 -0.0028 -0.0012 -0.0078 57. C -0.0167 0.0002 -0.0006 0.0023 -0.0670 0.0265 -0.0576 0.0052 0.0164 58. H -0.0001 0.0004 -0.0004 0.0001 0.0017 0.0015 0.0048 -0.0010 -0.0023 59. H -0.0011 -0.0004 -0.0002 0.0008 0.0015 0.0045 -0.0041 -0.0008 0.0173 60. H -0.0043 -0.0001 0.0004 0.0000 -0.0016 0.0094 -0.0034 0.0025 -0.0050 61. P -0.0090 0.0152 -0.0014 -0.0090 0.0098 0.0036 0.0009 -0.0027 -0.0146 62. C 0.0197 0.0098 0.0020 0.0018 0.0049 -0.0046 0.0017 0.0018 0.0021 63. C -0.0001 0.0002 0.0002 -0.0001 0.0009 -0.0032 -0.0004 0.0001 0.0012 64. C 0.0045 0.0019 0.0001 0.0007 0.0014 0.0031 0.0001 0.0002 -0.0001 65. H -0.0007 -0.0003 0.0000 -0.0001 0.0001 -0.0002 -0.0001 0.0000 -0.0002 66. C 0.0017 0.0016 0.0001 0.0000 0.0013 -0.0009 0.0002 0.0005 0.0000 67. H 0.0007 0.0001 0.0001 0.0001 -0.0002 -0.0006 0.0001 -0.0001 -0.0002 68. C 0.0041 0.0015 0.0010 0.0009 -0.0002 -0.0037 0.0005 -0.0002 0.0005 69. H -0.0001 0.0000 -0.0002 -0.0001 -0.0001 0.0001 0.0000 -0.0003 -0.0004 70. C 0.0016 0.0030 0.0009 -0.0015 0.0030 0.0056 0.0012 -0.0007 -0.0008 71. C 0.0014 0.0009 0.0004 0.0005 0.0014 -0.0045 0.0007 0.0010 0.0013 72. H -0.0046 0.0013 -0.0005 -0.0006 0.0018 0.0019 -0.0016 -0.0002 -0.0003 73. C 0.0003 0.0004 0.0000 0.0000 0.0001 -0.0001 -0.0001 -0.0002 -0.0003 74. H 0.0000 -0.0002 0.0001 0.0001 0.0002 -0.0007 0.0000 0.0002 0.0003 75. H -0.0004 -0.0002 0.0000 -0.0001 -0.0001 0.0004 -0.0001 -0.0001 0.0000 76. H -0.0019 0.0012 -0.0002 -0.0004 -0.0001 0.0006 -0.0002 -0.0001 0.0002 77. C 0.0005 -0.0005 0.0000 0.0000 0.0004 0.0020 -0.0004 -0.0003 -0.0003 78. H 0.0002 -0.0004 0.0001 -0.0001 -0.0007 -0.0003 0.0000 0.0000 0.0001 79. H 0.0002 0.0005 0.0001 -0.0001 0.0001 0.0003 -0.0002 0.0000 -0.0001 80. H 0.0001 0.0002 0.0000 0.0002 0.0002 -0.0005 0.0000 0.0001 0.0002 81. C 0.0064 0.0007 -0.0016 -0.0001 -0.0053 -0.0102 0.0009 -0.0033 -0.0054 82. H 0.0028 0.0005 -0.0007 0.0008 0.0026 0.0090 -0.0027 0.0005 0.0012 83. C 0.0005 -0.0002 0.0007 0.0003 0.0050 -0.0037 0.0031 0.0007 -0.0013 84. H 0.0001 -0.0001 0.0003 -0.0001 -0.0006 0.0016 -0.0006 0.0004 0.0008 85. H -0.0005 -0.0002 0.0001 0.0000 -0.0004 0.0029 0.0003 0.0003 0.0016 86. H 0.0011 -0.0001 -0.0003 0.0000 0.0007 -0.0040 0.0009 -0.0005 -0.0016 87. C -0.0024 -0.0074 -0.0004 0.0004 0.0067 -0.0069 0.0004 0.0014 0.0001 88. H 0.0018 0.0006 0.0017 -0.0005 -0.0014 0.0018 -0.0019 0.0000 0.0005 89. H -0.0016 -0.0014 -0.0055 0.0020 0.0006 0.0022 0.0029 -0.0002 0.0001 90. H -0.0026 -0.0036 -0.0007 0.0019 0.0052 0.0009 0.0007 0.0004 0.0008 91. C -0.0073 0.0059 -0.0016 -0.0035 -0.0022 -0.0056 0.0015 -0.0009 0.0001 92. C 0.0017 0.0015 -0.0001 0.0010 -0.0040 0.0023 -0.0006 -0.0008 0.0022 93. C 0.0002 -0.0014 0.0001 -0.0004 -0.0001 0.0007 -0.0004 0.0001 -0.0007 94. H -0.0003 0.0003 0.0000 -0.0004 0.0001 -0.0003 0.0001 0.0000 -0.0007 95. C -0.0036 0.0002 0.0001 -0.0009 0.0011 -0.0023 0.0005 0.0014 0.0010 96. H 0.0002 -0.0001 0.0000 0.0004 -0.0003 0.0002 -0.0004 -0.0001 -0.0001 97. C 0.0004 -0.0001 0.0000 -0.0007 0.0009 -0.0011 -0.0001 0.0001 -0.0004 98. H -0.0008 0.0003 -0.0001 -0.0006 -0.0002 0.0006 -0.0003 0.0000 -0.0003 99. C 0.0033 0.0020 -0.0003 0.0001 -0.0005 0.0040 -0.0014 -0.0017 -0.0021 100. C -0.0018 -0.0022 -0.0009 0.0001 -0.0019 0.0040 0.0005 -0.0001 0.0006 101. H -0.0055 0.0035 -0.0030 0.0022 -0.0063 -0.0062 0.0003 -0.0004 0.0037 102. C -0.0005 0.0005 0.0007 -0.0003 0.0003 -0.0009 -0.0002 0.0001 -0.0005 103. H -0.0003 -0.0003 0.0000 -0.0001 0.0001 0.0012 -0.0001 0.0001 0.0005 104. H -0.0007 -0.0003 0.0002 -0.0003 -0.0006 0.0008 0.0000 0.0002 -0.0001 105. H 0.0002 0.0006 0.0001 0.0002 -0.0003 -0.0007 -0.0003 -0.0004 -0.0010 106. C 0.0008 0.0000 0.0004 -0.0007 0.0001 -0.0008 -0.0012 -0.0010 -0.0068 107. H -0.0002 0.0000 -0.0002 -0.0004 -0.0015 0.0002 -0.0002 -0.0002 -0.0012 108. H 0.0006 0.0012 0.0002 -0.0003 -0.0075 0.0008 0.0011 0.0003 0.0017 109. H -0.0016 -0.0001 0.0000 0.0008 0.0015 0.0001 0.0002 0.0006 0.0022 110. C 0.0004 0.0003 0.0003 -0.0013 0.0000 -0.0016 0.0007 0.0000 0.0001 111. H -0.0067 0.0034 -0.0009 -0.0007 0.0024 -0.0013 0.0048 -0.0006 -0.0028 112. C -0.0007 0.0021 0.0000 0.0001 0.0018 -0.0016 0.0007 -0.0003 -0.0002 113. H 0.0003 -0.0004 -0.0001 0.0001 -0.0011 0.0013 -0.0011 0.0000 0.0001 114. H -0.0002 0.0000 -0.0001 -0.0001 0.0006 -0.0015 0.0006 0.0000 0.0000 115. H 0.0008 0.0000 0.0003 0.0001 0.0009 -0.0006 0.0008 -0.0002 -0.0003 116. C 0.0003 -0.0003 -0.0004 0.0004 -0.0097 0.0050 -0.0111 0.0020 0.0040 117. H 0.0001 0.0000 0.0001 -0.0001 -0.0012 -0.0020 -0.0029 0.0003 0.0005 118. H 0.0002 0.0002 0.0001 -0.0001 -0.0016 0.0001 -0.0015 0.0005 0.0009 119. H -0.0002 0.0001 -0.0001 -0.0001 0.0025 -0.0028 0.0025 -0.0008 -0.0012 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0110 0.0339 0.0355 -0.0765 0.0738 0.1036 0.0017 -0.0214 0.0163 2. P 0.0325 0.0266 0.0045 -0.0680 0.0168 -0.0871 -0.0226 0.0304 -0.0175 3. C -0.0008 0.0094 -0.0011 -0.0060 0.0208 0.0167 0.0076 0.0009 0.0019 4. C -0.0045 0.0045 0.0048 0.0154 0.0156 -0.0016 -0.0027 -0.0072 0.0065 5. C -0.0033 -0.0091 0.0003 0.0038 0.0028 -0.0004 0.0010 0.0011 -0.0009 6. H 0.0003 0.0002 -0.0004 -0.0028 -0.0025 0.0005 0.0000 0.0003 -0.0003 7. C 0.0062 -0.0117 -0.0059 -0.0031 -0.0152 0.0029 0.0045 0.0076 -0.0075 8. H -0.0001 -0.0008 0.0000 0.0022 0.0003 -0.0005 0.0010 -0.0008 0.0000 9. C 0.0012 0.0020 -0.0008 0.0130 0.0006 -0.0014 -0.0036 -0.0013 0.0004 10. H 0.0002 0.0001 0.0001 -0.0049 -0.0009 -0.0011 -0.0009 0.0000 -0.0001 11. C -0.0065 0.0089 0.0063 -0.0361 0.0240 0.0004 -0.0071 -0.0049 0.0058 12. C -0.0006 0.0033 -0.0009 0.0116 -0.0086 0.0001 -0.0017 0.0001 0.0005 13. H -0.0008 0.0007 -0.0002 -0.0034 0.0025 0.0037 0.0029 0.0006 0.0000 14. C -0.0017 0.0014 0.0035 -0.0154 0.0156 -0.0041 0.0000 -0.0069 0.0019 15. H -0.0014 0.0006 0.0004 0.0017 0.0004 0.0000 0.0004 -0.0009 0.0005 16. H 0.0000 -0.0001 0.0003 -0.0045 0.0009 0.0000 -0.0002 -0.0002 -0.0003 17. H 0.0002 0.0020 0.0006 0.0004 0.0005 0.0021 0.0003 0.0002 0.0010 18. C -0.0006 -0.0008 -0.0017 -0.0091 0.0032 0.0024 -0.0001 -0.0022 0.0010 19. H 0.0001 -0.0006 -0.0005 -0.0146 0.0026 0.0008 0.0000 -0.0002 0.0000 20. H 0.0000 -0.0003 0.0003 -0.0009 0.0007 0.0000 -0.0002 0.0003 0.0001 21. H 0.0001 0.0010 -0.0001 0.0046 -0.0014 0.0014 0.0008 -0.0007 0.0002 22. C 0.0005 0.0076 0.0020 -0.0355 -0.0008 -0.0142 0.0040 0.0005 -0.0038 23. H 0.0012 -0.0011 0.0008 0.0186 -0.0285 0.0049 0.0144 0.0043 0.0022 24. C 0.0036 0.0051 -0.0010 -0.0063 0.0102 0.0021 -0.0033 -0.0015 0.0035 25. H -0.0017 0.0046 0.0009 0.0054 -0.0008 -0.0032 0.0018 -0.0021 -0.0005 26. H 0.0021 0.0023 0.0007 -0.0015 0.0004 0.0008 0.0005 0.0007 -0.0002 27. H 0.0036 -0.0219 0.0009 -0.0206 0.0080 0.0018 0.0029 0.0009 0.0000 28. C 0.0010 0.0144 -0.0011 -0.0046 0.0117 -0.0065 -0.0056 -0.0007 0.0006 29. H -0.0003 0.0007 0.0002 -0.0022 0.0051 0.0008 0.0005 -0.0003 0.0005 30. H 0.0003 0.0025 -0.0003 -0.0014 -0.0094 -0.0010 0.0005 0.0001 -0.0008 31. H 0.0000 -0.0017 0.0002 0.0029 0.0002 -0.0013 0.0002 -0.0010 0.0005 32. C 0.0209 0.0571 0.1452 -0.9707 -0.0915 0.0317 -0.0221 -0.0107 0.0160 33. C 0.0816 -0.1227 0.0372 -0.2405 -1.1871 -0.0535 -0.0319 0.0149 -0.0523 34. C -0.0187 -0.0857 0.1356 -0.0880 -0.0010 0.0293 -0.0141 0.0010 0.0174 35. H -0.0674 -0.0102 -0.0098 -0.0030 -0.0756 0.0092 -0.0067 -0.0017 -0.0032 36. C 0.9258 0.4009 0.0788 0.1285 -0.1173 0.0118 -0.0149 -0.0042 -0.0047 37. H 0.0000 -0.0004 -0.0577 0.0851 -0.0506 0.0160 0.0042 0.0025 -0.0043 38. C -0.0004 0.0000 1.7496 0.9192 -0.0204 -0.0145 0.0210 0.0042 -0.0159 39. H -0.0577 1.7496 0.0000 0.0959 0.0170 0.0024 0.0051 0.0011 -0.0006 40. C 0.0851 0.9192 0.0959 0.0000 -0.0782 -0.0183 -0.0156 0.0037 -0.0043 41. C -0.0506 -0.0204 0.0170 -0.0782 0.0000 -0.0404 0.7605 0.0138 -0.0252 42. H 0.0160 -0.0145 0.0024 -0.0183 -0.0404 0.0000 0.0193 0.0742 -0.0229 43. C 0.0042 0.0210 0.0051 -0.0156 0.7605 0.0193 0.0000 1.0391 -0.7877 44. H 0.0025 0.0042 0.0011 0.0037 0.0138 0.0742 1.0391 0.0000 0.0150 45. H -0.0043 -0.0159 -0.0006 -0.0043 -0.0252 -0.0229 -0.7877 0.0150 0.0000 46. H 0.0017 0.0016 -0.0007 -0.0008 0.0335 -0.0295 1.2555 0.0400 0.0213 47. C -0.0070 -0.0458 0.0021 0.0065 -0.5273 0.0712 0.0436 -0.0347 -0.0231 48. H 0.0019 -0.0016 0.0003 -0.0021 -0.0226 -0.0214 0.0467 0.0132 0.0157 49. H -0.0049 0.0047 -0.0019 0.0026 -0.0862 -0.0357 0.0231 0.0008 -0.0039 50. H 0.0040 -0.0017 0.0024 -0.0046 -0.0022 0.0777 -0.0237 -0.0049 -0.0026 51. C 0.0302 0.0019 0.0247 -0.2226 0.0243 0.0022 0.0010 0.0002 0.0011 52. H 0.0209 -0.0115 0.0066 -0.0243 -0.0117 0.0014 0.0018 -0.0009 -0.0009 53. C -0.0058 -0.0325 -0.0211 0.1512 -0.0051 -0.0014 0.0033 0.0000 -0.0022 54. H 0.0016 -0.0155 -0.0022 -0.0052 0.0027 0.0000 0.0012 -0.0006 -0.0003 55. H -0.0047 0.0031 0.0002 0.0847 -0.0045 -0.0006 -0.0007 -0.0003 0.0000 56. H 0.0013 0.0198 0.0064 0.0126 0.0039 0.0010 0.0002 0.0007 0.0001 57. C 0.0004 -0.0342 -0.0363 -0.0665 -0.0372 -0.0012 -0.0043 0.0026 -0.0009 58. H 0.0012 0.0073 0.0037 0.0012 0.0046 0.0008 -0.0014 -0.0005 0.0008 59. H -0.0045 0.0359 0.0024 0.0607 -0.0097 -0.0011 0.0007 0.0016 -0.0017 60. H 0.0024 -0.0095 0.0021 -0.0184 0.0026 0.0010 -0.0012 -0.0008 0.0013 61. P 0.0038 0.0024 0.0027 0.0010 -0.0084 0.0134 0.0298 0.0040 -0.0048 62. C -0.0012 -0.0002 0.0050 -0.0165 0.0115 0.0036 0.0131 -0.0050 -0.0039 63. C -0.0005 0.0012 -0.0003 0.0002 0.0038 0.0029 -0.0019 -0.0019 0.0040 64. C 0.0005 -0.0010 0.0008 -0.0026 -0.0027 0.0018 0.0037 -0.0018 -0.0006 65. H -0.0002 0.0002 -0.0001 0.0003 0.0001 0.0002 -0.0020 0.0002 0.0003 66. C -0.0007 0.0006 0.0010 -0.0032 0.0016 0.0000 -0.0023 -0.0021 -0.0007 67. H -0.0002 0.0002 0.0002 -0.0006 0.0013 -0.0006 0.0029 0.0007 -0.0003 68. C -0.0013 0.0009 0.0010 -0.0036 0.0068 -0.0017 0.0126 0.0023 -0.0035 69. H 0.0003 0.0000 -0.0002 0.0010 -0.0003 0.0002 0.0027 0.0007 -0.0005 70. C 0.0033 -0.0025 -0.0021 0.0064 -0.0005 0.0000 0.0149 0.0032 -0.0164 71. C -0.0036 0.0028 0.0023 -0.0077 0.0058 -0.0031 -0.0067 0.0003 0.0011 72. H -0.0001 -0.0007 0.0002 -0.0009 -0.0020 0.0018 -0.0002 -0.0007 0.0000 73. C 0.0005 -0.0004 -0.0005 0.0017 0.0000 0.0003 -0.0021 -0.0001 -0.0001 74. H -0.0007 0.0005 0.0004 -0.0016 0.0011 -0.0006 -0.0004 -0.0004 0.0000 75. H 0.0003 -0.0003 -0.0003 0.0008 -0.0006 0.0005 0.0006 0.0000 0.0004 76. H 0.0003 -0.0003 -0.0003 0.0005 -0.0008 0.0000 0.0026 0.0003 -0.0014 77. C 0.0008 -0.0006 -0.0006 0.0012 -0.0027 0.0023 0.0007 0.0005 0.0001 78. H 0.0002 0.0000 -0.0002 0.0007 0.0006 -0.0005 0.0013 -0.0004 0.0003 79. H 0.0000 0.0001 0.0000 0.0000 -0.0005 0.0004 -0.0001 0.0001 0.0000 80. H -0.0004 0.0002 0.0002 -0.0007 0.0005 -0.0001 -0.0015 0.0000 0.0002 81. C -0.0013 0.0052 0.0011 0.0024 0.0029 -0.0078 0.0674 0.0213 -0.0073 82. H 0.0001 0.0010 0.0005 -0.0013 -0.0169 0.0143 -0.0325 -0.0002 0.0324 83. C -0.0003 -0.0023 0.0004 -0.0030 0.0136 -0.0009 -0.0381 -0.0170 0.0467 84. H 0.0001 0.0007 -0.0002 0.0002 -0.0004 0.0002 0.0111 0.0001 0.0013 85. H 0.0007 -0.0002 -0.0002 0.0004 -0.0051 0.0012 0.0110 -0.0009 0.0001 86. H -0.0006 -0.0003 0.0002 -0.0003 0.0047 -0.0032 -0.0129 -0.0001 0.0005 87. C 0.0000 -0.0002 0.0012 -0.0004 0.0093 0.0011 -0.0084 -0.0052 -0.0023 88. H 0.0005 0.0001 -0.0007 0.0012 0.0002 -0.0008 0.0096 0.0035 -0.0014 89. H -0.0001 -0.0003 0.0002 -0.0005 -0.0040 -0.0008 -0.0047 -0.0011 0.0003 90. H -0.0001 -0.0018 -0.0004 0.0040 0.0050 0.0019 -0.0037 -0.0008 0.0018 91. C 0.0004 0.0015 0.0003 -0.0028 0.0004 -0.0032 -0.0435 0.0044 -0.0029 92. C 0.0029 -0.0018 -0.0017 0.0040 -0.0035 0.0003 -0.0154 0.0056 -0.0010 93. C 0.0000 -0.0003 0.0001 0.0002 -0.0004 0.0019 0.0124 -0.0012 0.0039 94. H -0.0002 0.0002 0.0002 -0.0001 0.0003 0.0005 0.0000 -0.0004 0.0005 95. C -0.0025 0.0018 0.0014 -0.0050 0.0055 -0.0028 0.0173 -0.0033 0.0023 96. H 0.0001 0.0001 -0.0001 0.0006 -0.0002 -0.0002 0.0018 0.0005 -0.0004 97. C -0.0004 0.0003 0.0004 -0.0012 0.0014 0.0012 -0.0094 -0.0020 -0.0022 98. H 0.0003 0.0002 0.0000 0.0004 0.0001 0.0009 0.0007 -0.0003 -0.0003 99. C 0.0033 -0.0011 -0.0016 0.0053 -0.0039 0.0053 -0.0280 0.0037 0.0001 100. C 0.0003 0.0022 0.0011 -0.0011 -0.0013 0.0009 0.0046 0.0025 -0.0030 101. H 0.0005 0.0038 -0.0013 0.0004 -0.0019 0.0002 0.0004 0.0027 0.0001 102. C -0.0001 -0.0001 0.0000 0.0011 0.0032 -0.0002 0.0005 -0.0016 0.0008 103. H 0.0002 0.0004 0.0001 -0.0009 -0.0018 0.0005 0.0000 0.0000 0.0001 104. H -0.0003 0.0002 0.0002 -0.0007 0.0002 -0.0001 0.0008 -0.0005 0.0002 105. H 0.0001 0.0002 -0.0004 0.0021 -0.0006 0.0006 0.0004 0.0000 0.0003 106. C 0.0003 0.0007 0.0004 0.0050 0.0012 -0.0005 -0.0084 0.0005 0.0015 107. H 0.0003 -0.0009 -0.0003 0.0025 0.0011 0.0016 -0.0006 -0.0004 0.0002 108. H -0.0002 -0.0026 -0.0003 -0.0010 -0.0001 0.0009 -0.0033 0.0002 0.0006 109. H -0.0002 -0.0002 -0.0001 -0.0023 -0.0002 -0.0011 -0.0004 0.0006 -0.0005 110. C -0.0001 0.0006 0.0005 -0.0002 -0.0060 0.0025 0.0096 0.0046 0.0108 111. H -0.0001 -0.0024 -0.0001 -0.0012 0.0129 -0.0058 -0.0164 -0.0054 0.0130 112. C 0.0006 -0.0012 -0.0006 0.0003 0.0050 0.0002 -0.0259 -0.0145 -0.0009 113. H 0.0006 0.0005 -0.0003 0.0010 0.0011 0.0005 0.0041 0.0006 -0.0001 114. H -0.0004 -0.0001 0.0002 -0.0009 0.0010 -0.0007 -0.0062 -0.0023 0.0004 115. H -0.0002 -0.0004 0.0001 -0.0003 0.0001 0.0008 0.0008 0.0019 0.0040 116. C 0.0011 0.0050 -0.0004 0.0021 0.0124 -0.0027 -0.0208 -0.0269 -0.0147 117. H 0.0001 0.0016 0.0001 -0.0003 0.0077 0.0009 0.0072 -0.0041 0.0079 118. H 0.0002 0.0011 0.0000 0.0008 -0.0013 -0.0009 0.0141 -0.0012 0.0006 119. H 0.0000 -0.0018 -0.0002 -0.0002 -0.0013 -0.0002 -0.0098 0.0025 0.0063 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0206 0.0345 0.0052 0.0045 -0.0095 -0.0670 0.1336 0.0011 0.0295 2. P -0.0343 -0.0876 -0.0173 -0.0145 0.0233 -0.0376 0.0482 0.0687 0.0068 3. C 0.0058 0.0153 -0.0017 0.0016 0.0041 -0.1180 -0.0306 0.0102 0.0005 4. C 0.0042 0.0172 0.0018 0.0013 -0.0055 -0.0031 -0.0130 0.0048 -0.0025 5. C -0.0002 -0.0068 0.0002 -0.0009 0.0009 0.0119 -0.0271 -0.0143 0.0064 6. H 0.0008 0.0002 0.0003 0.0004 -0.0006 -0.0020 0.0007 -0.0035 0.0023 7. C -0.0036 -0.0206 -0.0010 -0.0025 0.0070 0.0053 0.0121 -0.0015 -0.0032 8. H -0.0002 -0.0007 0.0006 -0.0001 0.0007 0.0001 0.0010 -0.0037 -0.0008 9. C 0.0007 0.0097 -0.0004 0.0014 -0.0011 -0.0014 0.0144 0.0509 -0.0032 10. H 0.0006 -0.0020 -0.0003 0.0003 0.0004 -0.0020 0.0029 0.0025 0.0008 11. C 0.0047 0.0163 0.0072 0.0044 -0.0034 -0.0030 -0.0270 0.0391 -0.0046 12. C 0.0000 0.0055 -0.0003 -0.0006 -0.0013 0.0123 -0.0278 -0.0011 -0.0058 13. H 0.0002 0.0011 0.0005 -0.0001 0.0009 0.0018 0.0179 0.0011 -0.0032 14. C 0.0036 0.0029 0.0007 0.0018 -0.0041 -0.0142 0.0273 -0.0001 0.0072 15. H 0.0008 0.0018 0.0003 0.0005 -0.0008 0.0020 0.0086 -0.0013 -0.0014 16. H 0.0000 -0.0007 0.0002 0.0002 -0.0002 0.0002 0.0041 -0.0033 -0.0002 17. H 0.0000 -0.0004 0.0004 -0.0001 0.0003 -0.0041 -0.0033 0.0037 0.0016 18. C 0.0007 0.0046 0.0010 0.0010 -0.0022 -0.0015 0.0347 -0.0396 0.0087 19. H 0.0001 -0.0006 -0.0004 0.0003 -0.0001 0.0080 0.0132 -0.0299 0.0026 20. H 0.0003 -0.0001 0.0000 0.0001 0.0000 0.0019 -0.0066 0.0026 -0.0001 21. H 0.0003 0.0022 0.0006 0.0001 -0.0004 -0.0013 0.0039 0.0033 -0.0004 22. C 0.0007 -0.0063 -0.0038 -0.0035 -0.0022 0.0023 -0.0004 0.0181 0.0063 23. H -0.0026 -0.0279 0.0127 -0.0069 0.0016 -0.0002 -0.0008 0.0053 -0.0002 24. C -0.0014 0.0029 0.0031 -0.0045 0.0017 0.0121 -0.0015 -0.0169 -0.0059 25. H 0.0004 -0.0083 -0.0006 -0.0013 -0.0002 -0.0022 -0.0006 0.0080 -0.0001 26. H 0.0022 0.0084 -0.0014 0.0028 -0.0005 -0.0014 0.0002 -0.0006 0.0003 27. H 0.0001 0.0019 0.0018 -0.0001 0.0003 0.0062 0.0014 -0.0156 0.0009 28. C 0.0008 0.0203 0.0163 0.0038 -0.0071 0.0100 -0.0050 0.0027 -0.0037 29. H -0.0003 0.0039 0.0028 0.0008 0.0001 0.0009 0.0005 0.0041 0.0012 30. H 0.0017 -0.0122 -0.0087 -0.0042 0.0024 0.0001 0.0009 -0.0029 0.0003 31. H -0.0001 0.0031 0.0029 0.0016 -0.0013 0.0000 0.0004 0.0013 -0.0005 32. C -0.0076 0.0425 0.0052 -0.0138 -0.0059 -0.0745 -0.1115 0.0017 0.0125 33. C 0.0108 -0.0790 0.0210 -0.0348 0.0146 -0.0295 0.0307 -0.0076 -0.0071 34. C -0.0131 -0.0061 -0.0132 -0.0112 -0.0142 -0.0275 -0.0008 -0.0060 -0.0051 35. H 0.0054 0.0422 -0.0006 0.0085 0.0079 -0.0010 0.0025 0.0031 0.0014 36. C 0.0077 -0.0134 0.0035 -0.0054 0.0050 -0.0543 -0.0178 0.0274 0.0079 37. H 0.0017 -0.0070 0.0019 -0.0049 0.0040 0.0302 0.0209 -0.0058 0.0016 38. C 0.0016 -0.0458 -0.0016 0.0047 -0.0017 0.0019 -0.0115 -0.0325 -0.0155 39. H -0.0007 0.0021 0.0003 -0.0019 0.0024 0.0247 0.0066 -0.0211 -0.0022 40. C -0.0008 0.0065 -0.0021 0.0026 -0.0046 -0.2226 -0.0243 0.1512 -0.0052 41. C 0.0335 -0.5273 -0.0226 -0.0862 -0.0022 0.0243 -0.0117 -0.0051 0.0027 42. H -0.0295 0.0712 -0.0214 -0.0357 0.0777 0.0022 0.0014 -0.0014 0.0000 43. C 1.2555 0.0436 0.0467 0.0231 -0.0237 0.0010 0.0018 0.0033 0.0012 44. H 0.0400 -0.0347 0.0132 0.0008 -0.0049 0.0002 -0.0009 0.0000 -0.0006 45. H 0.0213 -0.0231 0.0157 -0.0039 -0.0026 0.0011 -0.0009 -0.0022 -0.0003 46. H 0.0000 0.1358 -0.0182 0.0152 0.0170 -0.0009 0.0022 0.0018 0.0006 47. C 0.1358 0.0000 0.5050 -0.8182 0.7600 -0.0217 0.0100 -0.0031 -0.0022 48. H -0.0182 0.5050 0.0000 0.0126 0.0238 -0.0022 0.0021 0.0015 0.0001 49. H 0.0152 -0.8182 0.0126 0.0000 0.0138 0.0028 -0.0005 0.0010 0.0017 50. H 0.0170 0.7600 0.0238 0.0138 0.0000 -0.0007 -0.0007 -0.0001 -0.0011 51. C -0.0009 -0.0217 -0.0022 0.0028 -0.0007 0.0000 -0.1409 0.4078 0.0209 52. H 0.0022 0.0100 0.0021 -0.0005 -0.0007 -0.1409 0.0000 0.0666 0.1042 53. C 0.0018 -0.0031 0.0015 0.0010 -0.0001 0.4078 0.0666 0.0000 1.0838 54. H 0.0006 -0.0022 0.0001 0.0017 -0.0011 0.0209 0.1042 1.0838 0.0000 55. H 0.0004 0.0035 0.0012 -0.0019 0.0011 0.0358 -0.0378 1.3832 0.0348 56. H -0.0008 -0.0033 -0.0010 0.0003 0.0002 -0.0164 -0.0478 -0.6987 0.0183 57. C -0.0001 0.0190 0.0003 -0.0015 -0.0004 -1.1738 0.0525 0.0443 0.0101 58. H -0.0005 -0.0020 0.0000 0.0001 0.0003 0.0105 -0.0417 0.0288 0.0089 59. H 0.0000 0.0038 -0.0003 -0.0004 0.0003 0.0526 -0.0382 -0.0155 0.0003 60. H 0.0005 0.0024 0.0007 0.0001 -0.0003 0.0102 0.0977 0.0003 0.0050 61. P 0.0360 -0.0088 -0.0003 -0.0035 0.0020 -0.0171 0.0146 -0.0038 0.0067 62. C 0.0129 -0.0014 -0.0006 0.0010 0.0005 -0.0064 0.0155 0.0023 0.0028 63. C 0.0110 -0.0002 0.0008 0.0000 -0.0010 0.0004 -0.0023 0.0000 -0.0010 64. C -0.0001 -0.0009 -0.0009 -0.0006 0.0015 -0.0019 0.0034 0.0003 0.0009 65. H 0.0008 0.0002 0.0002 0.0003 -0.0006 0.0002 -0.0006 -0.0001 -0.0002 66. C 0.0018 -0.0019 -0.0004 0.0013 -0.0019 -0.0013 0.0011 0.0005 0.0002 67. H -0.0003 0.0010 0.0002 0.0009 0.0001 -0.0002 0.0004 -0.0001 0.0000 68. C 0.0020 0.0103 0.0020 0.0042 0.0000 -0.0006 0.0003 -0.0001 -0.0004 69. H 0.0003 0.0013 0.0003 -0.0005 0.0007 -0.0003 -0.0001 -0.0001 0.0001 70. C -0.0009 -0.0028 -0.0011 -0.0088 0.0052 -0.0011 -0.0018 0.0010 0.0009 71. C 0.0014 0.0046 0.0017 0.0038 -0.0058 -0.0005 0.0010 0.0002 -0.0013 72. H 0.0033 0.0073 0.0007 0.0000 0.0007 -0.0009 0.0004 -0.0009 -0.0001 73. C 0.0003 -0.0020 0.0001 -0.0006 0.0006 0.0000 -0.0001 0.0001 0.0001 74. H 0.0007 0.0015 0.0003 0.0009 -0.0010 0.0001 -0.0002 0.0001 -0.0002 75. H 0.0008 -0.0003 -0.0002 -0.0002 0.0006 0.0000 -0.0001 0.0000 0.0000 76. H 0.0016 0.0000 -0.0004 -0.0004 0.0004 0.0000 -0.0006 -0.0003 -0.0001 77. C 0.0009 -0.0016 -0.0006 -0.0011 0.0011 0.0000 -0.0012 0.0004 0.0001 78. H -0.0004 -0.0005 -0.0001 -0.0003 0.0003 0.0005 0.0003 -0.0002 0.0001 79. H 0.0004 -0.0002 0.0000 0.0002 0.0000 -0.0002 -0.0001 0.0000 0.0000 80. H 0.0003 0.0005 0.0002 0.0006 -0.0006 -0.0001 0.0000 0.0000 -0.0002 81. C -0.0056 0.0217 0.0014 -0.0013 0.0011 -0.0068 0.0022 0.0001 0.0019 82. H -0.0040 0.0063 0.0011 0.0050 0.0011 -0.0027 -0.0010 0.0007 0.0002 83. C -0.0060 -0.0095 -0.0018 0.0142 -0.0048 0.0005 0.0012 0.0001 0.0000 84. H -0.0001 0.0019 0.0004 0.0004 -0.0005 0.0000 -0.0009 0.0003 -0.0002 85. H 0.0020 0.0093 0.0006 -0.0015 -0.0005 -0.0001 0.0000 0.0001 -0.0002 86. H -0.0034 -0.0059 -0.0012 0.0017 0.0001 -0.0007 0.0006 -0.0004 0.0003 87. C 0.0018 -0.0183 -0.0027 0.0165 -0.0038 -0.0066 0.0016 -0.0013 0.0007 88. H -0.0009 -0.0041 0.0003 0.0024 -0.0011 0.0017 -0.0012 0.0005 -0.0002 89. H -0.0005 0.0020 -0.0015 -0.0011 0.0005 -0.0010 -0.0009 0.0004 -0.0001 90. H -0.0003 0.0005 -0.0002 0.0011 0.0012 0.0000 -0.0008 -0.0011 -0.0009 91. C -0.0038 -0.0154 0.0015 0.0000 -0.0017 -0.0045 -0.0026 -0.0005 0.0004 92. C -0.0124 -0.0127 0.0001 -0.0043 0.0046 0.0005 0.0038 0.0007 0.0008 93. C 0.0005 0.0053 -0.0007 0.0004 0.0005 -0.0009 0.0010 -0.0004 -0.0001 94. H 0.0004 0.0010 0.0001 0.0005 -0.0004 -0.0007 0.0000 -0.0002 0.0001 95. C 0.0025 0.0111 -0.0005 0.0034 -0.0033 0.0002 -0.0021 -0.0009 -0.0013 96. H -0.0001 0.0000 -0.0002 0.0000 0.0001 0.0002 -0.0001 0.0000 0.0000 97. C -0.0074 -0.0007 0.0016 0.0005 -0.0012 -0.0002 -0.0007 0.0003 0.0001 98. H 0.0005 0.0001 0.0001 -0.0005 0.0002 -0.0005 -0.0001 -0.0002 0.0002 99. C -0.0044 -0.0165 0.0017 -0.0044 0.0035 -0.0009 0.0008 0.0015 0.0019 100. C -0.0017 0.0015 -0.0015 -0.0008 0.0000 -0.0051 0.0035 0.0026 0.0017 101. H -0.0020 -0.0025 -0.0008 -0.0007 0.0021 0.0036 -0.0085 0.0016 -0.0011 102. C -0.0011 -0.0001 0.0006 -0.0008 0.0008 0.0005 0.0041 -0.0003 0.0000 103. H 0.0002 -0.0004 -0.0003 -0.0002 0.0000 -0.0004 -0.0019 0.0003 0.0001 104. H 0.0002 0.0007 -0.0001 0.0002 -0.0004 0.0001 0.0019 -0.0001 0.0001 105. H -0.0005 0.0006 0.0001 -0.0001 0.0003 -0.0004 -0.0008 -0.0004 0.0002 106. C -0.0022 -0.0002 0.0012 0.0005 -0.0009 -0.0090 0.0061 0.0033 0.0045 107. H 0.0002 -0.0008 -0.0003 -0.0003 0.0004 0.0015 0.0009 -0.0003 -0.0001 108. H -0.0025 -0.0019 0.0007 -0.0001 0.0001 0.0044 0.0032 -0.0019 -0.0016 109. H 0.0003 -0.0006 -0.0001 0.0004 0.0000 0.0032 -0.0015 -0.0003 -0.0001 110. C 0.0203 0.0008 0.0016 0.0000 -0.0012 -0.0019 -0.0011 -0.0002 0.0002 111. H -0.0069 0.0125 -0.0002 -0.0061 0.0024 0.0002 0.0002 -0.0003 0.0002 112. C -0.0017 0.0028 -0.0008 -0.0013 0.0010 0.0003 -0.0004 -0.0001 0.0002 113. H -0.0006 -0.0015 0.0001 -0.0001 0.0002 0.0002 -0.0002 0.0004 0.0002 114. H 0.0006 0.0008 0.0005 0.0001 -0.0004 -0.0002 -0.0003 -0.0001 -0.0001 115. H 0.0025 0.0002 -0.0002 0.0003 0.0003 0.0002 0.0001 -0.0001 -0.0001 116. C -0.0188 -0.0063 0.0075 -0.0012 -0.0025 -0.0007 0.0013 0.0013 0.0007 117. H 0.0049 0.0056 0.0020 -0.0014 -0.0018 -0.0002 0.0003 0.0002 0.0002 118. H 0.0043 0.0028 0.0006 -0.0010 -0.0013 -0.0003 0.0000 0.0002 0.0001 119. H -0.0010 -0.0009 -0.0017 0.0008 0.0018 0.0003 0.0002 -0.0003 0.0001 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0069 -0.0018 0.0247 -0.0140 -0.0003 0.0254 0.6499 0.0807 0.0332 2. P 0.0152 0.0104 0.0255 0.0501 -0.0165 0.0152 -0.3737 -0.1657 0.0297 3. C -0.0027 0.0321 0.0250 0.0127 0.0056 0.0003 -0.0158 -0.0321 0.0010 4. C 0.0123 0.0172 -0.0046 0.0028 0.0031 -0.0077 0.0265 0.0426 -0.0108 5. C -0.0093 0.0073 -0.0131 0.0025 0.0024 -0.0093 0.0138 -0.0060 0.0001 6. H -0.0027 0.0006 -0.0016 0.0002 -0.0005 -0.0001 0.0025 0.0057 -0.0005 7. C -0.0053 0.0148 0.0215 0.0006 -0.0054 0.0105 -0.0146 -0.0544 0.0122 8. H -0.0002 0.0027 0.0002 -0.0004 0.0003 -0.0001 0.0000 -0.0045 0.0002 9. C 0.0068 0.0251 0.0198 0.0013 -0.0039 0.0045 -0.0033 0.0088 -0.0013 10. H 0.0016 -0.0014 0.0015 0.0005 -0.0004 0.0008 0.0027 0.0039 0.0002 11. C 0.0056 0.0450 -0.0141 0.0059 0.0028 -0.0135 0.0203 0.0470 -0.0062 12. C 0.0013 -0.0027 -0.0074 -0.0002 0.0002 -0.0024 0.0180 -0.0046 -0.0014 13. H 0.0025 0.0026 -0.0080 0.0017 -0.0005 -0.0026 0.0035 -0.0054 0.0014 14. C -0.0082 -0.0043 0.0045 0.0006 -0.0031 0.0009 0.0302 0.0145 -0.0020 15. H 0.0007 0.0007 -0.0046 0.0004 -0.0003 -0.0016 0.0060 0.0013 -0.0009 16. H -0.0009 -0.0002 0.0013 -0.0008 -0.0011 0.0014 0.0024 -0.0018 0.0011 17. H 0.0016 0.0003 0.0022 -0.0005 0.0007 0.0013 0.0030 0.0048 0.0020 18. C -0.0320 -0.0004 -0.0078 -0.0009 -0.0108 -0.0011 0.0122 0.0020 -0.0013 19. H -0.0200 0.0018 -0.0127 0.0020 -0.0105 0.0003 -0.0006 -0.0005 0.0001 20. H 0.0020 0.0002 -0.0004 0.0000 0.0001 -0.0001 -0.0009 0.0022 -0.0004 21. H 0.0019 0.0005 0.0022 0.0000 0.0016 -0.0003 0.0049 -0.0004 0.0000 22. C -0.0011 -0.0004 0.0024 -0.0004 -0.0009 0.0005 0.0061 -0.0065 0.0010 23. H -0.0003 0.0013 0.0036 0.0003 0.0008 -0.0006 0.0059 -0.0012 -0.0037 24. C 0.0035 0.0025 0.0034 -0.0046 0.0033 -0.0009 0.0144 -0.0006 0.0016 25. H -0.0002 0.0005 0.0027 0.0011 0.0002 -0.0006 0.0097 -0.0050 0.0010 26. H -0.0009 0.0004 -0.0016 0.0001 0.0001 -0.0001 0.0000 0.0056 -0.0008 27. H -0.0008 0.0050 -0.0056 -0.0004 -0.0019 0.0019 -0.0011 0.0024 0.0005 28. C 0.0054 0.0055 -0.0167 -0.0001 -0.0011 -0.0043 -0.0090 0.0197 -0.0001 29. H -0.0001 0.0009 0.0002 0.0004 -0.0004 -0.0001 0.0152 0.0098 0.0002 30. H -0.0002 -0.0012 -0.0006 -0.0004 -0.0002 0.0004 -0.0014 0.0020 0.0002 31. H 0.0000 0.0012 0.0023 0.0001 0.0008 0.0000 -0.0090 0.0018 -0.0001 32. C -0.0277 0.0132 -0.0670 0.0017 0.0015 -0.0016 0.0098 0.0049 0.0009 33. C 0.0109 -0.0048 0.0265 0.0015 0.0045 0.0094 0.0036 -0.0046 -0.0032 34. C 0.0200 -0.0028 -0.0576 0.0048 -0.0041 -0.0034 0.0009 0.0017 -0.0004 35. H 0.0001 -0.0012 0.0052 -0.0010 -0.0008 0.0025 -0.0027 0.0018 0.0001 36. C 0.0050 -0.0078 0.0164 -0.0023 0.0173 -0.0050 -0.0146 0.0021 0.0012 37. H -0.0047 0.0013 0.0004 0.0012 -0.0045 0.0024 0.0038 -0.0012 -0.0005 38. C 0.0031 0.0198 -0.0342 0.0073 0.0359 -0.0095 0.0024 -0.0002 0.0012 39. H 0.0002 0.0064 -0.0363 0.0037 0.0024 0.0021 0.0027 0.0050 -0.0003 40. C 0.0847 0.0126 -0.0665 0.0012 0.0607 -0.0184 0.0010 -0.0165 0.0002 41. C -0.0045 0.0039 -0.0372 0.0046 -0.0097 0.0026 -0.0084 0.0115 0.0038 42. H -0.0006 0.0010 -0.0012 0.0008 -0.0011 0.0010 0.0134 0.0036 0.0029 43. C -0.0007 0.0002 -0.0043 -0.0014 0.0007 -0.0012 0.0298 0.0131 -0.0019 44. H -0.0003 0.0007 0.0026 -0.0005 0.0016 -0.0008 0.0040 -0.0050 -0.0019 45. H 0.0000 0.0001 -0.0009 0.0008 -0.0017 0.0013 -0.0048 -0.0039 0.0040 46. H 0.0004 -0.0008 -0.0001 -0.0005 0.0000 0.0005 0.0360 0.0129 0.0110 47. C 0.0035 -0.0033 0.0190 -0.0020 0.0038 0.0024 -0.0088 -0.0014 -0.0002 48. H 0.0012 -0.0010 0.0003 0.0000 -0.0003 0.0007 -0.0003 -0.0006 0.0008 49. H -0.0019 0.0003 -0.0015 0.0001 -0.0004 0.0001 -0.0035 0.0010 0.0000 50. H 0.0011 0.0002 -0.0004 0.0003 0.0003 -0.0003 0.0020 0.0005 -0.0010 51. C 0.0358 -0.0164 -1.1738 0.0105 0.0526 0.0102 -0.0171 -0.0064 0.0004 52. H -0.0378 -0.0478 0.0525 -0.0417 -0.0382 0.0977 0.0146 0.0155 -0.0023 53. C 1.3832 -0.6987 0.0443 0.0288 -0.0155 0.0003 -0.0038 0.0023 0.0000 54. H 0.0348 0.0183 0.0101 0.0089 0.0003 0.0050 0.0067 0.0028 -0.0010 55. H 0.0000 0.0242 0.0057 0.0151 -0.0106 -0.0006 -0.0040 0.0008 0.0004 56. H 0.0242 0.0000 -0.0547 -0.0164 0.0135 0.0082 0.0013 0.0001 0.0008 57. C 0.0057 -0.0547 0.0000 0.1926 1.3219 1.1553 0.0097 -0.0003 -0.0003 58. H 0.0151 -0.0164 0.1926 0.0000 0.0259 0.0223 -0.0019 -0.0023 0.0002 59. H -0.0106 0.0135 1.3219 0.0259 0.0000 0.0349 -0.0007 0.0010 0.0001 60. H -0.0006 0.0082 1.1553 0.0223 0.0349 0.0000 0.0052 0.0019 -0.0006 61. P -0.0040 0.0013 0.0097 -0.0019 -0.0007 0.0052 0.0000 -1.1989 -0.1312 62. C 0.0008 0.0001 -0.0003 -0.0023 0.0010 0.0019 -1.1989 0.0000 1.0830 63. C 0.0004 0.0008 -0.0003 0.0002 0.0001 -0.0006 -0.1312 1.0830 0.0000 64. C 0.0000 -0.0001 0.0002 -0.0007 0.0001 0.0007 -0.1852 -0.0034 -1.0648 65. H 0.0001 0.0001 0.0000 0.0000 0.0001 -0.0001 0.0234 0.0468 -0.0360 66. C 0.0002 -0.0001 0.0001 -0.0001 0.0001 0.0002 -0.0667 0.0389 -0.1022 67. H 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.0000 -0.0265 -0.0048 -0.0749 68. C 0.0004 0.0002 -0.0008 -0.0001 0.0002 -0.0002 -0.2021 -0.2124 -0.0762 69. H -0.0001 0.0001 0.0003 -0.0001 0.0000 0.0001 0.0213 -0.0193 0.0011 70. C -0.0005 0.0010 0.0017 -0.0003 0.0001 0.0003 -0.1007 -0.3635 -0.0379 71. C 0.0011 0.0002 -0.0013 -0.0004 0.0006 -0.0005 -0.0745 -0.1507 -0.5885 72. H -0.0003 0.0003 0.0005 0.0003 -0.0001 0.0003 -0.0374 -0.1043 -0.0022 73. C -0.0001 0.0002 0.0001 -0.0001 0.0001 0.0000 0.0175 0.0295 0.0656 74. H 0.0002 0.0000 -0.0002 0.0002 0.0001 -0.0002 -0.0248 -0.0146 -0.0225 75. H 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0150 0.0185 0.1033 76. H -0.0001 0.0002 -0.0001 -0.0001 -0.0002 0.0001 0.0135 -0.0252 -0.0417 77. C 0.0000 0.0002 0.0003 -0.0004 0.0002 0.0001 0.0116 0.0339 0.1929 78. H -0.0001 -0.0002 0.0000 0.0001 -0.0002 0.0000 0.0046 0.0062 -0.0386 79. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0057 -0.0032 0.1298 80. H 0.0001 0.0001 -0.0002 0.0000 0.0000 -0.0001 -0.0122 -0.0012 -0.0175 81. C -0.0010 0.0002 0.0014 0.0000 -0.0004 0.0007 -0.1294 -0.1404 0.0381 82. H 0.0002 0.0002 0.0002 0.0005 -0.0001 0.0000 -0.0885 -0.0260 0.0036 83. C 0.0002 -0.0002 -0.0003 0.0000 -0.0002 0.0002 0.0022 -0.0493 -0.0094 84. H 0.0001 0.0002 0.0000 0.0001 0.0002 -0.0002 -0.0096 -0.0173 -0.0019 85. H 0.0002 0.0000 0.0004 0.0000 0.0001 0.0000 0.0064 0.0189 0.0084 86. H -0.0002 -0.0001 0.0001 -0.0002 -0.0001 0.0003 -0.0133 -0.0185 0.0010 87. C -0.0007 0.0003 0.0012 -0.0003 -0.0008 0.0011 0.0160 0.0220 -0.0089 88. H 0.0001 0.0001 -0.0003 0.0003 0.0001 -0.0003 -0.0267 -0.0068 -0.0086 89. H 0.0002 0.0002 0.0003 0.0001 0.0001 -0.0001 0.0106 -0.0076 0.0122 90. H 0.0003 0.0001 -0.0009 -0.0002 -0.0001 -0.0003 -0.0167 -0.0228 -0.0060 91. C -0.0008 0.0004 0.0003 -0.0010 -0.0007 0.0011 -0.0171 -0.1068 -0.0037 92. C -0.0007 -0.0005 -0.0022 -0.0001 -0.0013 0.0003 0.0876 0.0882 0.0122 93. C -0.0001 -0.0001 -0.0006 -0.0014 -0.0003 0.0008 -0.0147 -0.0070 -0.0072 94. H -0.0001 0.0000 0.0003 -0.0001 0.0001 0.0001 -0.0129 0.0192 0.0020 95. C 0.0007 0.0004 -0.0001 -0.0006 0.0002 -0.0003 -0.0854 -0.0937 -0.0058 96. H 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0401 -0.0065 -0.0013 97. C 0.0000 0.0000 0.0012 0.0009 0.0004 -0.0003 -0.0733 0.0222 0.0047 98. H -0.0002 0.0000 0.0004 0.0001 -0.0001 0.0001 -0.0315 0.0042 0.0024 99. C -0.0010 -0.0001 0.0020 -0.0010 0.0002 0.0008 0.2899 0.0551 -0.0137 100. C -0.0004 -0.0011 0.0067 0.0068 0.0023 -0.0027 -0.0604 -0.0283 0.0120 101. H 0.0011 0.0001 -0.0010 0.0022 -0.0003 -0.0014 0.0369 0.0709 0.0021 102. C 0.0000 -0.0001 -0.0040 -0.0018 -0.0009 0.0002 0.0228 -0.0048 -0.0091 103. H 0.0000 0.0000 0.0016 0.0012 0.0002 -0.0002 0.0116 0.0001 -0.0126 104. H -0.0001 0.0000 0.0002 -0.0007 0.0000 0.0003 -0.0090 -0.0087 0.0011 105. H -0.0003 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0141 0.0105 -0.0030 106. C -0.0014 -0.0026 0.0014 0.0070 -0.0027 -0.0015 0.0320 0.0206 0.0034 107. H 0.0000 0.0001 -0.0011 0.0019 -0.0009 0.0000 0.0005 0.0079 0.0013 108. H 0.0010 0.0019 -0.0061 -0.0100 0.0016 0.0010 0.0155 -0.0097 -0.0012 109. H 0.0003 0.0006 0.0017 -0.0013 -0.0006 0.0004 0.0028 0.0081 0.0007 110. C -0.0002 0.0002 0.0017 -0.0005 0.0005 0.0002 -0.0084 0.0341 0.0022 111. H -0.0002 0.0002 -0.0006 0.0003 -0.0007 0.0004 -0.0064 -0.0484 -0.0120 112. C -0.0002 0.0002 -0.0005 0.0005 -0.0006 0.0001 0.0458 0.0238 -0.0109 113. H -0.0001 0.0001 0.0001 0.0000 0.0001 -0.0001 0.0070 -0.0012 0.0016 114. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0188 -0.0035 0.0019 115. H 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0090 -0.0042 0.0058 116. C -0.0002 0.0003 0.0004 -0.0007 0.0006 -0.0005 0.0055 -0.0020 -0.0026 117. H -0.0001 0.0002 0.0001 -0.0003 0.0001 -0.0001 0.0024 0.0078 0.0022 118. H 0.0000 -0.0001 0.0003 -0.0001 0.0001 0.0000 -0.0035 0.0134 0.0005 119. H -0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0002 -0.0029 -0.0074 -0.0037 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0001 0.0027 -0.0213 -0.0068 -0.0473 0.0045 0.0897 -0.0555 -0.0300 2. P -0.0360 0.0054 -0.0127 -0.0027 0.0138 -0.0046 -0.0064 0.0282 0.0065 3. C -0.0053 0.0013 -0.0002 -0.0015 -0.0069 -0.0005 0.0026 -0.0019 -0.0025 4. C 0.0125 -0.0029 0.0025 0.0014 0.0026 -0.0004 0.0034 -0.0069 -0.0038 5. C -0.0008 0.0003 -0.0013 0.0001 0.0000 0.0005 0.0005 -0.0008 0.0004 6. H 0.0012 -0.0002 0.0006 0.0002 0.0006 -0.0001 -0.0001 0.0005 -0.0001 7. C -0.0159 0.0040 -0.0037 -0.0019 -0.0044 0.0007 -0.0040 0.0071 0.0056 8. H -0.0009 0.0002 -0.0004 -0.0001 -0.0005 0.0002 0.0000 -0.0003 0.0004 9. C 0.0027 -0.0004 0.0004 0.0005 0.0030 -0.0001 -0.0009 0.0001 0.0000 10. H 0.0007 -0.0002 0.0003 0.0001 0.0007 -0.0001 0.0002 0.0004 -0.0003 11. C 0.0122 -0.0030 0.0030 0.0013 0.0045 -0.0006 0.0050 -0.0053 -0.0067 12. C -0.0003 0.0002 0.0010 -0.0001 -0.0004 0.0004 -0.0001 -0.0016 0.0026 13. H -0.0012 0.0004 -0.0011 -0.0003 -0.0014 0.0004 0.0027 -0.0013 0.0004 14. C 0.0061 -0.0021 -0.0028 -0.0001 -0.0038 0.0012 0.0162 -0.0161 -0.0116 15. H 0.0006 -0.0001 -0.0002 -0.0001 -0.0007 0.0003 0.0024 -0.0017 -0.0004 16. H -0.0006 0.0000 -0.0003 -0.0001 -0.0001 0.0001 0.0001 -0.0011 -0.0004 17. H -0.0003 -0.0002 0.0000 -0.0002 0.0000 0.0006 0.0055 -0.0025 0.0005 18. C 0.0017 -0.0003 -0.0009 -0.0001 -0.0019 0.0006 0.0059 -0.0048 -0.0035 19. H 0.0001 0.0001 -0.0005 0.0000 -0.0004 0.0001 0.0014 -0.0007 -0.0014 20. H 0.0004 -0.0001 0.0004 0.0001 0.0005 -0.0001 -0.0005 0.0005 0.0003 21. H 0.0000 0.0001 0.0001 0.0000 -0.0005 0.0001 0.0000 -0.0006 0.0005 22. C -0.0016 0.0001 -0.0008 -0.0001 0.0001 0.0002 -0.0013 -0.0006 0.0002 23. H 0.0026 -0.0004 -0.0022 0.0004 0.0003 0.0003 -0.0018 -0.0038 -0.0040 24. C 0.0000 0.0002 -0.0007 -0.0002 -0.0006 0.0005 0.0033 -0.0018 -0.0016 25. H -0.0012 0.0002 -0.0008 -0.0002 -0.0009 0.0004 0.0021 -0.0012 -0.0004 26. H 0.0015 -0.0003 0.0005 0.0001 0.0005 -0.0001 0.0001 -0.0001 0.0001 27. H 0.0005 0.0000 0.0003 0.0000 0.0005 0.0000 0.0004 0.0007 -0.0001 28. C 0.0045 -0.0007 0.0017 0.0007 0.0041 -0.0001 0.0016 0.0014 -0.0046 29. H 0.0019 -0.0003 0.0016 0.0001 0.0015 0.0000 0.0030 0.0009 0.0013 30. H 0.0001 0.0000 0.0001 0.0001 0.0010 -0.0002 0.0009 0.0004 -0.0005 31. H 0.0007 -0.0001 0.0000 0.0001 0.0009 -0.0001 -0.0015 0.0005 -0.0006 32. C 0.0014 0.0001 0.0013 -0.0002 -0.0002 -0.0001 0.0030 0.0014 0.0018 33. C 0.0031 -0.0002 -0.0009 -0.0006 -0.0037 0.0001 0.0056 -0.0045 0.0019 34. C 0.0001 -0.0001 0.0002 0.0001 0.0005 0.0000 0.0012 0.0007 -0.0016 35. H 0.0002 0.0000 0.0005 -0.0001 -0.0002 -0.0003 -0.0007 0.0010 -0.0002 36. C -0.0001 -0.0002 0.0000 -0.0002 0.0005 -0.0004 -0.0008 0.0013 -0.0003 37. H 0.0005 -0.0002 -0.0007 -0.0002 -0.0013 0.0003 0.0033 -0.0036 -0.0001 38. C -0.0010 0.0002 0.0006 0.0002 0.0009 0.0000 -0.0025 0.0028 -0.0007 39. H 0.0008 -0.0001 0.0010 0.0002 0.0010 -0.0002 -0.0021 0.0023 0.0002 40. C -0.0026 0.0003 -0.0032 -0.0006 -0.0036 0.0010 0.0064 -0.0077 -0.0009 41. C -0.0027 0.0001 0.0016 0.0013 0.0068 -0.0003 -0.0005 0.0058 -0.0020 42. H 0.0018 0.0002 0.0000 -0.0006 -0.0017 0.0002 0.0000 -0.0031 0.0018 43. C 0.0037 -0.0020 -0.0023 0.0029 0.0126 0.0027 0.0149 -0.0067 -0.0002 44. H -0.0018 0.0002 -0.0021 0.0007 0.0023 0.0007 0.0032 0.0003 -0.0007 45. H -0.0006 0.0003 -0.0007 -0.0003 -0.0035 -0.0005 -0.0164 0.0011 0.0000 46. H -0.0001 0.0008 0.0018 -0.0003 0.0020 0.0003 -0.0009 0.0014 0.0033 47. C -0.0009 0.0002 -0.0019 0.0010 0.0103 0.0013 -0.0028 0.0046 0.0073 48. H -0.0009 0.0002 -0.0004 0.0002 0.0020 0.0003 -0.0011 0.0017 0.0007 49. H -0.0006 0.0003 0.0013 0.0009 0.0042 -0.0005 -0.0088 0.0038 0.0000 50. H 0.0015 -0.0006 -0.0019 0.0001 0.0000 0.0007 0.0052 -0.0058 0.0007 51. C -0.0019 0.0002 -0.0013 -0.0002 -0.0006 -0.0003 -0.0011 -0.0005 -0.0009 52. H 0.0034 -0.0006 0.0011 0.0004 0.0003 -0.0001 -0.0018 0.0010 0.0004 53. C 0.0003 -0.0001 0.0005 -0.0001 -0.0001 -0.0001 0.0010 0.0002 -0.0009 54. H 0.0009 -0.0002 0.0002 0.0000 -0.0004 0.0001 0.0009 -0.0013 -0.0001 55. H 0.0000 0.0001 0.0002 0.0000 0.0004 -0.0001 -0.0005 0.0011 -0.0003 56. H -0.0001 0.0001 -0.0001 -0.0001 0.0002 0.0001 0.0010 0.0002 0.0003 57. C 0.0002 0.0000 0.0001 -0.0001 -0.0008 0.0003 0.0017 -0.0013 0.0005 58. H -0.0007 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0003 -0.0004 0.0003 59. H 0.0001 0.0001 0.0001 0.0000 0.0002 0.0000 0.0001 0.0006 -0.0001 60. H 0.0007 -0.0001 0.0002 0.0000 -0.0002 0.0001 0.0003 -0.0005 0.0003 61. P -0.1852 0.0234 -0.0667 -0.0265 -0.2021 0.0213 -0.1007 -0.0745 -0.0374 62. C -0.0034 0.0468 0.0389 -0.0048 -0.2124 -0.0193 -0.3635 -0.1507 -0.1043 63. C -1.0648 -0.0360 -0.1022 -0.0749 -0.0762 0.0011 -0.0379 -0.5885 -0.0022 64. C 0.0000 0.2484 -0.7106 0.0517 -0.0607 -0.0494 0.0108 -0.1292 0.1555 65. H 0.2484 0.0000 0.1156 -0.0699 0.0098 -0.0089 0.0134 0.0413 0.0117 66. C -0.7106 0.1156 0.0000 -0.8295 0.5619 0.0746 -0.0163 -0.0766 -0.0351 67. H 0.0517 -0.0699 -0.8295 0.0000 0.0537 -0.0746 -0.0841 0.0260 0.0242 68. C -0.0607 0.0098 0.5619 0.0537 0.0000 -0.6029 -1.0484 -0.0485 -0.0039 69. H -0.0494 -0.0089 0.0746 -0.0746 -0.6029 0.0000 -0.0619 0.0007 -0.0003 70. C 0.0108 0.0134 -0.0163 -0.0841 -1.0484 -0.0619 0.0000 -0.0585 0.0205 71. C -0.1292 0.0413 -0.0766 0.0260 -0.0485 0.0007 -0.0585 0.0000 1.5464 72. H 0.1555 0.0117 -0.0351 0.0242 -0.0039 -0.0003 0.0205 1.5464 0.0000 73. C 0.0743 0.0023 0.0080 -0.0013 0.0114 -0.0033 0.0093 0.3751 -0.1015 74. H 0.0096 -0.0026 -0.0070 0.0032 -0.0006 0.0010 0.0025 -0.0021 0.1061 75. H 0.0180 -0.0005 0.0174 -0.0044 -0.0030 -0.0002 0.0171 0.0444 -0.0399 76. H 0.0006 0.0087 -0.0065 -0.0001 -0.0034 -0.0011 -0.0088 -0.0155 -0.0495 77. C 0.1176 0.0006 -0.0210 -0.0025 -0.0061 -0.0023 -0.0019 0.5223 -0.0790 78. H 0.0145 0.0029 -0.0074 0.0006 -0.0038 -0.0006 -0.0064 -0.0378 -0.0365 79. H 0.0050 0.0031 0.0030 -0.0042 0.0129 -0.0010 0.0191 0.0528 -0.0478 80. H 0.0131 0.0035 0.0073 0.0039 -0.0047 0.0014 -0.0021 -0.0066 0.1062 81. C -0.0081 0.0089 0.0547 -0.0029 0.0134 -0.0025 0.8063 -0.0334 -0.0044 82. H 0.0048 0.0009 -0.0039 0.0179 0.1182 0.0144 0.0770 0.0082 0.0075 83. C 0.0230 -0.0024 0.0072 -0.0040 -0.0327 0.0092 -0.0420 0.0023 -0.0015 84. H 0.0012 -0.0006 -0.0039 0.0008 0.0081 0.0031 -0.0404 0.0007 0.0014 85. H -0.0068 -0.0011 0.0102 -0.0045 0.0033 0.0026 0.0689 0.0060 -0.0016 86. H 0.0017 0.0013 -0.0041 0.0045 0.0206 0.0069 0.0021 -0.0069 0.0023 87. C -0.0327 -0.0015 -0.0224 0.0014 0.0978 0.0276 -0.0058 -0.0062 -0.0047 88. H -0.0029 0.0009 0.0036 0.0043 0.0160 -0.0024 -0.0039 -0.0018 0.0028 89. H 0.0125 -0.0001 0.0021 -0.0044 -0.0123 -0.0005 0.0723 0.0049 -0.0013 90. H -0.0056 -0.0007 -0.0051 0.0007 0.0131 0.0064 -0.0283 0.0025 0.0015 91. C 0.0108 -0.0003 -0.0102 -0.0024 0.0081 -0.0023 0.0429 0.0180 -0.0250 92. C 0.0140 -0.0030 -0.0017 0.0026 0.0113 -0.0027 -0.0186 -0.0474 -0.0087 93. C 0.0037 -0.0006 -0.0031 0.0015 0.0010 -0.0001 0.0083 0.0196 0.0090 94. H 0.0019 -0.0005 -0.0014 0.0004 0.0047 -0.0009 -0.0003 0.0016 0.0013 95. C -0.0256 0.0046 0.0120 -0.0037 -0.0185 0.0038 -0.0036 -0.0158 -0.0058 96. H -0.0011 0.0003 0.0019 -0.0002 -0.0022 0.0004 0.0003 -0.0024 0.0006 97. C -0.0025 0.0004 -0.0024 -0.0011 -0.0003 0.0007 0.0004 -0.0251 -0.0035 98. H 0.0011 -0.0001 -0.0020 0.0002 0.0022 -0.0003 -0.0007 0.0027 0.0001 99. C 0.0332 -0.0032 -0.0127 0.0030 0.0214 -0.0002 0.0236 0.0290 0.0289 100. C 0.0018 0.0006 -0.0061 0.0009 -0.0044 0.0010 -0.0133 0.0144 0.0198 101. H 0.0048 -0.0015 0.0011 0.0017 0.0057 -0.0006 -0.0096 -0.0012 -0.0002 102. C 0.0158 0.0043 -0.0121 0.0026 -0.0048 -0.0002 0.0073 0.0500 -0.0460 103. H 0.0036 -0.0010 0.0013 0.0003 0.0006 0.0004 0.0003 0.0232 0.0303 104. H 0.0009 0.0009 -0.0023 0.0003 -0.0012 0.0003 0.0006 0.0059 -0.0069 105. H 0.0053 0.0004 -0.0014 0.0011 0.0009 -0.0005 -0.0016 0.0155 -0.0035 106. C -0.0055 -0.0001 0.0028 -0.0011 0.0024 -0.0012 0.0004 -0.0169 -0.0133 107. H 0.0008 -0.0004 -0.0010 0.0001 0.0014 -0.0002 0.0016 -0.0031 0.0005 108. H -0.0006 0.0006 -0.0017 -0.0003 -0.0022 0.0005 0.0051 0.0025 -0.0045 109. H -0.0027 -0.0001 0.0031 -0.0003 0.0018 -0.0006 -0.0043 -0.0038 0.0026 110. C -0.0041 -0.0022 -0.0045 0.0010 0.0082 -0.0043 -0.0656 -0.0054 0.0005 111. H 0.0014 0.0009 0.0003 0.0018 -0.0032 0.0017 -0.0355 -0.0040 0.0037 112. C 0.0023 -0.0021 0.0166 -0.0031 0.0444 0.0032 0.0241 0.0173 0.0067 113. H -0.0029 0.0011 -0.0051 -0.0007 -0.0026 0.0022 -0.0004 -0.0020 0.0007 114. H 0.0008 0.0018 -0.0008 0.0008 0.0083 -0.0029 0.0003 -0.0016 -0.0005 115. H 0.0116 0.0002 0.0246 0.0026 0.0158 0.0009 0.0019 -0.0065 0.0019 116. C -0.0006 0.0018 0.0038 -0.0006 -0.0008 0.0011 -0.0046 -0.0018 -0.0024 117. H 0.0028 0.0006 0.0006 -0.0003 0.0012 0.0001 0.0029 0.0020 0.0000 118. H 0.0001 -0.0004 -0.0023 0.0004 0.0036 -0.0006 0.0006 0.0016 0.0007 119. H -0.0011 0.0005 0.0019 0.0000 -0.0043 0.0001 -0.0003 -0.0019 0.0005 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0152 -0.0090 0.0090 0.0002 0.0229 0.0054 0.0005 -0.0094 -0.0506 2. P 0.0008 0.0059 0.0016 0.0092 -0.0001 -0.0053 -0.0011 0.0062 -0.0460 3. C 0.0001 0.0007 0.0005 0.0005 0.0006 -0.0002 0.0003 -0.0003 -0.0248 4. C 0.0004 -0.0011 -0.0003 -0.0002 0.0010 0.0001 0.0002 -0.0011 0.0079 5. C 0.0004 -0.0003 0.0002 0.0003 0.0001 0.0002 0.0002 -0.0002 0.0024 6. H -0.0002 0.0001 -0.0001 -0.0002 -0.0002 0.0001 0.0000 0.0000 0.0010 7. C -0.0004 0.0014 0.0005 0.0006 -0.0010 -0.0005 -0.0004 0.0015 -0.0184 8. H 0.0001 -0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0008 9. C 0.0000 0.0001 -0.0003 -0.0005 0.0005 -0.0003 -0.0002 0.0002 0.0005 10. H -0.0001 0.0001 -0.0001 0.0000 -0.0001 0.0001 0.0000 0.0001 0.0012 11. C 0.0001 -0.0004 -0.0002 -0.0012 0.0018 0.0001 0.0001 -0.0010 0.0125 12. C 0.0002 -0.0002 0.0003 -0.0003 0.0013 0.0000 0.0000 -0.0003 -0.0006 13. H 0.0001 -0.0002 0.0002 0.0002 0.0009 -0.0005 0.0002 0.0000 0.0003 14. C 0.0018 -0.0029 0.0006 0.0014 0.0018 0.0021 0.0001 -0.0020 0.0149 15. H 0.0003 -0.0004 0.0002 -0.0002 0.0003 0.0000 0.0000 -0.0004 0.0033 16. H -0.0007 0.0000 -0.0003 0.0009 0.0005 -0.0002 -0.0003 0.0002 0.0003 17. H 0.0015 -0.0011 0.0004 0.0002 0.0010 -0.0004 0.0000 0.0000 0.0100 18. C 0.0010 -0.0008 0.0003 -0.0004 0.0010 0.0008 0.0003 -0.0010 0.0043 19. H 0.0002 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0002 0.0002 20. H 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 21. H 0.0001 -0.0001 0.0001 0.0001 0.0002 -0.0001 0.0000 0.0000 0.0004 22. C -0.0002 0.0001 0.0002 0.0005 0.0002 -0.0001 0.0000 -0.0001 0.0028 23. H 0.0010 -0.0013 0.0001 0.0000 0.0011 0.0011 0.0002 -0.0010 -0.0016 24. C 0.0005 -0.0003 0.0003 -0.0002 0.0009 -0.0001 0.0000 -0.0001 0.0021 25. H 0.0004 -0.0004 0.0002 0.0004 0.0004 0.0001 0.0000 -0.0001 0.0013 26. H -0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0007 27. H 0.0000 0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 28. C 0.0003 0.0000 -0.0004 -0.0019 0.0005 0.0002 0.0002 0.0001 0.0064 29. H 0.0004 -0.0002 -0.0002 0.0012 -0.0005 -0.0004 0.0005 0.0002 0.0007 30. H 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0001 0.0000 -0.0016 31. H 0.0000 0.0001 -0.0001 -0.0004 0.0000 -0.0001 -0.0001 0.0002 -0.0001 32. C 0.0001 0.0002 -0.0001 -0.0001 0.0004 -0.0007 0.0001 0.0002 -0.0053 33. C -0.0001 -0.0007 0.0004 0.0006 0.0020 -0.0003 0.0003 -0.0005 -0.0102 34. C -0.0001 0.0000 -0.0001 -0.0002 -0.0004 0.0000 -0.0002 0.0000 0.0009 35. H -0.0002 0.0002 -0.0001 -0.0001 -0.0003 0.0000 0.0000 0.0001 -0.0033 36. C -0.0003 0.0003 0.0000 0.0002 -0.0003 0.0001 -0.0001 0.0002 -0.0054 37. H 0.0005 -0.0007 0.0003 0.0003 0.0008 0.0002 0.0000 -0.0004 -0.0013 38. C -0.0004 0.0005 -0.0003 -0.0003 -0.0006 0.0000 0.0001 0.0002 0.0052 39. H -0.0005 0.0004 -0.0003 -0.0003 -0.0006 -0.0002 0.0000 0.0002 0.0011 40. C 0.0017 -0.0016 0.0008 0.0005 0.0012 0.0007 0.0000 -0.0007 0.0024 41. C 0.0000 0.0011 -0.0006 -0.0008 -0.0027 0.0006 -0.0005 0.0005 0.0029 42. H 0.0003 -0.0006 0.0005 0.0000 0.0023 -0.0005 0.0004 -0.0001 -0.0078 43. C -0.0021 -0.0004 0.0006 0.0026 0.0007 0.0013 -0.0001 -0.0015 0.0674 44. H -0.0001 -0.0004 0.0000 0.0003 0.0005 -0.0004 0.0001 0.0000 0.0213 45. H -0.0001 0.0000 0.0004 -0.0014 0.0001 0.0003 0.0000 0.0002 -0.0073 46. H 0.0003 0.0007 0.0008 0.0016 0.0009 -0.0004 0.0004 0.0003 -0.0056 47. C -0.0020 0.0015 -0.0003 0.0000 -0.0016 -0.0005 -0.0002 0.0005 0.0217 48. H 0.0001 0.0003 -0.0002 -0.0004 -0.0006 -0.0001 0.0000 0.0002 0.0014 49. H -0.0006 0.0009 -0.0002 -0.0004 -0.0011 -0.0003 0.0002 0.0006 -0.0013 50. H 0.0006 -0.0010 0.0006 0.0004 0.0011 0.0003 0.0000 -0.0006 0.0011 51. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 -0.0002 -0.0001 -0.0068 52. H -0.0001 -0.0002 -0.0001 -0.0006 -0.0012 0.0003 -0.0001 0.0000 0.0022 53. C 0.0001 0.0001 0.0000 -0.0003 0.0004 -0.0002 0.0000 0.0000 0.0001 54. H 0.0001 -0.0002 0.0000 -0.0001 0.0001 0.0001 0.0000 -0.0002 0.0019 55. H -0.0001 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 -0.0010 56. H 0.0002 0.0000 0.0001 0.0002 0.0002 -0.0002 0.0000 0.0001 0.0002 57. C 0.0001 -0.0002 0.0000 -0.0001 0.0003 0.0000 0.0000 -0.0002 0.0014 58. H -0.0001 0.0002 0.0000 -0.0001 -0.0004 0.0001 -0.0001 0.0000 0.0000 59. H 0.0001 0.0001 -0.0001 -0.0002 0.0002 -0.0002 0.0000 0.0000 -0.0004 60. H 0.0000 -0.0002 0.0000 0.0001 0.0001 0.0000 0.0001 -0.0001 0.0007 61. P 0.0175 -0.0248 0.0150 0.0135 0.0116 0.0046 0.0057 -0.0122 -0.1294 62. C 0.0295 -0.0146 0.0185 -0.0252 0.0339 0.0062 -0.0032 -0.0012 -0.1404 63. C 0.0656 -0.0225 0.1033 -0.0417 0.1929 -0.0386 0.1298 -0.0175 0.0381 64. C 0.0743 0.0096 0.0180 0.0006 0.1176 0.0145 0.0050 0.0131 -0.0081 65. H 0.0023 -0.0026 -0.0005 0.0087 0.0006 0.0029 0.0031 0.0035 0.0089 66. C 0.0080 -0.0070 0.0174 -0.0065 -0.0210 -0.0074 0.0030 0.0073 0.0547 67. H -0.0013 0.0032 -0.0044 -0.0001 -0.0025 0.0006 -0.0042 0.0039 -0.0029 68. C 0.0114 -0.0006 -0.0030 -0.0034 -0.0061 -0.0038 0.0129 -0.0047 0.0134 69. H -0.0033 0.0010 -0.0002 -0.0011 -0.0023 -0.0006 -0.0010 0.0014 -0.0025 70. C 0.0093 0.0025 0.0171 -0.0088 -0.0019 -0.0064 0.0191 -0.0021 0.8063 71. C 0.3751 -0.0021 0.0444 -0.0155 0.5223 -0.0378 0.0528 -0.0066 -0.0334 72. H -0.1015 0.1061 -0.0399 -0.0495 -0.0790 -0.0365 -0.0478 0.1062 -0.0044 73. C 0.0000 -0.6159 1.5281 0.9379 -0.0119 0.0076 -0.0165 0.0145 0.0019 74. H -0.6159 0.0000 0.0207 0.0007 0.0028 0.0082 0.0013 -0.0006 -0.0073 75. H 1.5281 0.0207 0.0000 0.0251 -0.0346 0.0200 -0.0099 -0.0012 0.0035 76. H 0.9379 0.0007 0.0251 0.0000 0.0996 -0.0312 0.0177 0.0125 0.0015 77. C -0.0119 0.0028 -0.0346 0.0996 0.0000 0.0890 1.5923 -0.5890 0.0140 78. H 0.0076 0.0082 0.0200 -0.0312 0.0890 0.0000 0.0305 0.0039 0.0048 79. H -0.0165 0.0013 -0.0099 0.0177 1.5923 0.0305 0.0000 0.0240 0.0008 80. H 0.0145 -0.0006 -0.0012 0.0125 -0.5890 0.0039 0.0240 0.0000 -0.0029 81. C 0.0019 -0.0073 0.0035 0.0015 0.0140 0.0048 0.0008 -0.0029 0.0000 82. H 0.0002 0.0004 -0.0004 0.0002 0.0033 -0.0006 -0.0006 0.0011 1.7878 83. C 0.0008 -0.0014 0.0028 0.0000 -0.0025 0.0005 -0.0009 0.0026 0.3042 84. H 0.0004 0.0000 0.0011 0.0001 -0.0004 0.0001 0.0000 0.0006 0.0120 85. H -0.0021 0.0017 -0.0021 -0.0003 -0.0020 -0.0001 0.0002 -0.0001 -0.0165 86. H 0.0017 -0.0014 0.0016 -0.0002 0.0031 0.0005 -0.0001 -0.0005 -0.0118 87. C 0.0016 0.0025 0.0003 -0.0016 -0.0013 -0.0011 0.0025 -0.0032 0.1028 88. H -0.0002 0.0002 -0.0007 -0.0005 -0.0004 -0.0007 0.0014 -0.0003 -0.0183 89. H -0.0017 -0.0004 0.0002 0.0010 0.0014 0.0007 -0.0018 0.0015 -0.0164 90. H 0.0003 0.0006 0.0001 -0.0006 -0.0011 -0.0003 0.0005 0.0002 -0.0051 91. C 0.0023 -0.0049 0.0078 -0.0008 0.0066 -0.0009 -0.0063 0.0038 0.0127 92. C -0.0404 -0.0037 -0.0007 0.0119 0.0023 -0.0007 -0.0017 0.0020 0.0324 93. C -0.0235 -0.0010 -0.0039 0.0075 -0.0065 0.0002 -0.0017 0.0035 0.0075 94. H 0.0003 0.0007 -0.0005 0.0015 0.0006 0.0002 -0.0005 0.0003 -0.0023 95. C -0.0091 0.0064 0.0073 -0.0154 0.0047 0.0016 0.0039 -0.0064 -0.0358 96. H 0.0084 -0.0018 0.0014 0.0038 0.0004 -0.0006 0.0003 -0.0002 -0.0036 97. C 0.0173 0.0031 0.0028 -0.0383 0.0081 0.0005 0.0023 -0.0023 0.0029 98. H -0.0002 0.0007 0.0009 -0.0001 -0.0009 0.0010 -0.0003 0.0004 0.0011 99. C 0.0064 0.0019 -0.0008 -0.0560 -0.0114 -0.0016 -0.0027 0.0092 0.0451 100. C 0.0113 0.0014 0.0023 0.0004 -0.0003 0.0032 -0.0065 0.0019 0.0017 101. H -0.0035 0.0007 -0.0027 0.0003 0.0040 -0.0036 0.0028 0.0000 -0.0070 102. C -0.0031 -0.0056 0.0043 -0.0012 0.0106 0.0013 0.0170 -0.0112 0.0062 103. H 0.0085 0.0009 -0.0015 0.0045 0.0253 0.0018 -0.0007 0.0011 0.0030 104. H 0.0026 -0.0007 0.0001 0.0002 -0.0033 0.0003 -0.0004 0.0005 0.0005 105. H -0.0042 0.0016 -0.0007 0.0001 -0.0086 0.0010 -0.0010 -0.0005 -0.0011 106. C 0.0064 -0.0078 0.0059 0.0021 0.0065 0.0018 0.0051 -0.0062 0.0001 107. H -0.0020 -0.0007 -0.0010 0.0013 -0.0001 0.0002 0.0000 0.0003 0.0038 108. H 0.0012 -0.0002 0.0019 -0.0011 0.0008 0.0006 0.0020 -0.0014 0.0020 109. H 0.0014 -0.0008 0.0008 -0.0002 0.0005 -0.0003 0.0001 -0.0004 -0.0063 110. C 0.0054 -0.0031 -0.0004 0.0125 0.0017 -0.0012 -0.0002 0.0010 -0.0165 111. H -0.0036 0.0011 -0.0010 0.0042 -0.0021 0.0023 0.0005 0.0004 -0.0115 112. C 0.0087 0.0024 -0.0096 0.0006 0.0019 -0.0014 -0.0001 0.0030 0.0254 113. H 0.0011 -0.0003 -0.0004 0.0022 0.0005 0.0011 -0.0001 -0.0002 -0.0058 114. H 0.0097 0.0006 -0.0019 0.0000 0.0046 -0.0002 0.0003 0.0001 -0.0083 115. H -0.0281 0.0019 -0.0005 0.0095 -0.0054 0.0001 -0.0013 0.0016 0.0022 116. C 0.0026 0.0004 -0.0022 -0.0009 0.0032 0.0000 0.0011 -0.0009 0.0021 117. H 0.0021 0.0013 -0.0002 -0.0008 0.0005 0.0002 -0.0003 0.0002 0.0000 118. H 0.0007 0.0000 0.0004 -0.0002 -0.0008 -0.0003 -0.0003 0.0005 0.0000 119. H -0.0013 -0.0004 -0.0003 -0.0017 -0.0006 0.0000 0.0004 0.0000 -0.0045 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0417 -0.0003 0.0001 0.0014 -0.0083 -0.1299 0.0205 -0.0111 -0.1171 2. P 0.0112 -0.0144 0.0135 0.0033 -0.0122 -0.0311 0.0196 0.0066 0.0382 3. C -0.0044 0.0050 0.0003 0.0006 -0.0032 -0.0146 0.0042 0.0003 -0.0026 4. C -0.0023 0.0005 -0.0012 -0.0015 0.0024 -0.0018 0.0013 -0.0015 -0.0093 5. C 0.0006 -0.0014 0.0000 0.0000 0.0006 0.0012 -0.0004 -0.0006 0.0015 6. H 0.0003 0.0001 0.0000 -0.0001 0.0002 0.0003 0.0000 0.0001 -0.0004 7. C -0.0010 0.0002 0.0017 0.0019 -0.0035 -0.0024 -0.0009 0.0017 0.0063 8. H 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0004 -0.0001 0.0001 0.0005 9. C 0.0001 0.0000 0.0000 -0.0003 0.0004 0.0014 -0.0002 0.0013 0.0001 10. H 0.0002 -0.0002 0.0000 -0.0001 0.0001 -0.0002 0.0002 -0.0003 -0.0001 11. C 0.0019 0.0004 -0.0010 -0.0017 0.0024 0.0020 0.0007 0.0015 -0.0036 12. C -0.0024 0.0000 -0.0003 0.0002 0.0002 0.0024 -0.0005 -0.0007 -0.0062 13. H 0.0010 -0.0009 0.0001 0.0002 0.0000 -0.0002 0.0004 0.0003 0.0009 14. C -0.0001 -0.0012 -0.0006 -0.0007 0.0018 0.0049 0.0009 0.0004 0.0045 15. H 0.0009 -0.0003 -0.0001 -0.0001 0.0003 -0.0017 0.0001 0.0000 -0.0002 16. H 0.0004 0.0000 0.0000 -0.0001 -0.0002 -0.0044 0.0009 0.0000 -0.0007 17. H 0.0009 -0.0013 0.0006 0.0003 0.0008 0.0142 -0.0017 0.0017 0.0020 18. C 0.0011 -0.0001 -0.0004 -0.0002 0.0005 -0.0027 0.0005 0.0002 0.0008 19. H 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0003 0.0001 0.0012 20. H -0.0002 -0.0001 0.0000 0.0000 0.0000 -0.0004 0.0001 -0.0001 -0.0003 21. H 0.0004 0.0004 -0.0002 0.0000 0.0000 0.0002 -0.0002 0.0000 -0.0005 22. C 0.0025 -0.0009 0.0004 -0.0004 0.0001 0.0014 -0.0004 -0.0016 0.0064 23. H -0.0022 0.0018 -0.0001 0.0011 -0.0012 0.0011 0.0001 -0.0010 0.0014 24. C 0.0004 0.0004 -0.0004 0.0003 0.0002 0.0044 -0.0011 0.0004 0.0009 25. H 0.0004 -0.0005 0.0000 0.0002 -0.0001 -0.0012 0.0001 -0.0004 0.0000 26. H 0.0002 0.0001 -0.0001 -0.0002 0.0003 0.0009 -0.0001 0.0001 -0.0002 27. H 0.0004 0.0004 0.0000 0.0001 -0.0001 0.0012 -0.0002 0.0005 -0.0002 28. C 0.0028 0.0005 0.0001 -0.0005 0.0011 -0.0024 0.0018 -0.0016 -0.0026 29. H 0.0005 -0.0002 -0.0001 -0.0002 -0.0001 -0.0074 0.0006 -0.0014 -0.0036 30. H -0.0007 0.0007 0.0003 0.0001 -0.0003 -0.0004 0.0017 -0.0055 -0.0007 31. H 0.0008 0.0003 -0.0001 0.0000 0.0000 0.0004 -0.0005 0.0020 0.0019 32. C 0.0026 0.0050 -0.0006 -0.0004 0.0007 0.0067 -0.0014 0.0006 0.0052 33. C 0.0090 -0.0037 0.0016 0.0029 -0.0040 -0.0069 0.0018 0.0022 0.0009 34. C -0.0027 0.0031 -0.0006 0.0003 0.0009 0.0004 -0.0019 0.0029 0.0007 35. H 0.0005 0.0007 0.0004 0.0003 -0.0005 0.0014 0.0000 -0.0002 0.0004 36. C 0.0012 -0.0013 0.0008 0.0016 -0.0016 0.0001 0.0005 0.0001 0.0008 37. H 0.0001 -0.0003 0.0001 0.0007 -0.0006 0.0000 0.0005 -0.0001 -0.0001 38. C 0.0010 -0.0023 0.0007 -0.0002 -0.0003 -0.0002 0.0001 -0.0003 -0.0018 39. H 0.0005 0.0004 -0.0002 -0.0002 0.0002 0.0012 -0.0007 0.0002 -0.0004 40. C -0.0013 -0.0030 0.0002 0.0004 -0.0003 -0.0004 0.0012 -0.0005 0.0040 41. C -0.0169 0.0136 -0.0004 -0.0051 0.0047 0.0093 0.0002 -0.0040 0.0050 42. H 0.0143 -0.0009 0.0002 0.0012 -0.0032 0.0011 -0.0008 -0.0008 0.0019 43. C -0.0325 -0.0381 0.0111 0.0110 -0.0129 -0.0084 0.0096 -0.0047 -0.0037 44. H -0.0002 -0.0170 0.0001 -0.0009 -0.0001 -0.0052 0.0035 -0.0011 -0.0008 45. H 0.0324 0.0467 0.0013 0.0001 0.0005 -0.0023 -0.0014 0.0003 0.0018 46. H -0.0040 -0.0060 -0.0001 0.0020 -0.0034 0.0018 -0.0009 -0.0005 -0.0003 47. C 0.0063 -0.0095 0.0019 0.0093 -0.0059 -0.0183 -0.0041 0.0020 0.0005 48. H 0.0011 -0.0018 0.0004 0.0006 -0.0012 -0.0027 0.0003 -0.0015 -0.0002 49. H 0.0050 0.0142 0.0004 -0.0015 0.0017 0.0165 0.0024 -0.0011 0.0011 50. H 0.0011 -0.0048 -0.0005 -0.0005 0.0001 -0.0038 -0.0011 0.0005 0.0012 51. C -0.0027 0.0005 0.0000 -0.0001 -0.0007 -0.0066 0.0017 -0.0010 0.0000 52. H -0.0010 0.0012 -0.0009 0.0000 0.0006 0.0016 -0.0012 -0.0009 -0.0008 53. C 0.0007 0.0001 0.0003 0.0001 -0.0004 -0.0013 0.0005 0.0004 -0.0011 54. H 0.0002 0.0000 -0.0002 -0.0002 0.0003 0.0007 -0.0002 -0.0001 -0.0009 55. H 0.0002 0.0002 0.0001 0.0002 -0.0002 -0.0007 0.0001 0.0002 0.0003 56. H 0.0002 -0.0002 0.0002 0.0000 -0.0001 0.0003 0.0001 0.0002 0.0001 57. C 0.0002 -0.0003 0.0000 0.0004 0.0001 0.0012 -0.0003 0.0003 -0.0009 58. H 0.0005 0.0000 0.0001 0.0000 -0.0002 -0.0003 0.0003 0.0001 -0.0002 59. H -0.0001 -0.0002 0.0002 0.0001 -0.0001 -0.0008 0.0001 0.0001 -0.0001 60. H 0.0000 0.0002 -0.0002 0.0000 0.0003 0.0011 -0.0003 -0.0001 -0.0003 61. P -0.0885 0.0022 -0.0096 0.0064 -0.0133 0.0160 -0.0267 0.0106 -0.0167 62. C -0.0260 -0.0493 -0.0173 0.0189 -0.0185 0.0220 -0.0068 -0.0076 -0.0228 63. C 0.0036 -0.0094 -0.0019 0.0084 0.0010 -0.0089 -0.0086 0.0122 -0.0060 64. C 0.0048 0.0230 0.0012 -0.0068 0.0017 -0.0327 -0.0029 0.0125 -0.0056 65. H 0.0009 -0.0024 -0.0006 -0.0011 0.0013 -0.0015 0.0009 -0.0001 -0.0007 66. C -0.0039 0.0072 -0.0039 0.0102 -0.0041 -0.0224 0.0036 0.0021 -0.0051 67. H 0.0179 -0.0040 0.0008 -0.0045 0.0045 0.0014 0.0043 -0.0044 0.0007 68. C 0.1182 -0.0327 0.0081 0.0033 0.0206 0.0978 0.0160 -0.0123 0.0131 69. H 0.0144 0.0092 0.0031 0.0026 0.0069 0.0276 -0.0024 -0.0005 0.0064 70. C 0.0770 -0.0420 -0.0404 0.0689 0.0021 -0.0058 -0.0039 0.0723 -0.0283 71. C 0.0082 0.0023 0.0007 0.0060 -0.0069 -0.0062 -0.0018 0.0049 0.0025 72. H 0.0075 -0.0015 0.0014 -0.0016 0.0023 -0.0047 0.0028 -0.0013 0.0015 73. C 0.0002 0.0008 0.0004 -0.0021 0.0017 0.0016 -0.0002 -0.0017 0.0003 74. H 0.0004 -0.0014 0.0000 0.0017 -0.0014 0.0025 0.0002 -0.0004 0.0006 75. H -0.0004 0.0028 0.0011 -0.0021 0.0016 0.0003 -0.0007 0.0002 0.0001 76. H 0.0002 0.0000 0.0001 -0.0003 -0.0002 -0.0016 -0.0005 0.0010 -0.0006 77. C 0.0033 -0.0025 -0.0004 -0.0020 0.0031 -0.0013 -0.0004 0.0014 -0.0011 78. H -0.0006 0.0005 0.0001 -0.0001 0.0005 -0.0011 -0.0007 0.0007 -0.0003 79. H -0.0006 -0.0009 0.0000 0.0002 -0.0001 0.0025 0.0014 -0.0018 0.0005 80. H 0.0011 0.0026 0.0006 -0.0001 -0.0005 -0.0032 -0.0003 0.0015 0.0002 81. C 1.7878 0.3042 0.0120 -0.0165 -0.0118 0.1028 -0.0183 -0.0164 -0.0051 82. H 0.0000 0.0175 -0.0192 -0.0267 0.0756 0.0253 0.0767 -0.0278 -0.0249 83. C 0.0175 0.0000 1.1591 0.7159 -0.9361 0.1895 0.0022 -0.0242 0.0673 84. H -0.0192 1.1591 0.0000 0.0352 0.0131 0.0948 0.0123 0.0201 -0.0225 85. H -0.0267 0.7159 0.0352 0.0000 0.0106 -0.0274 0.0002 -0.0090 0.0196 86. H 0.0756 -0.9361 0.0131 0.0106 0.0000 -0.0174 -0.0045 -0.0023 0.0138 87. C 0.0253 0.1895 0.0948 -0.0274 -0.0174 0.0000 -0.9207 0.6371 0.9827 88. H 0.0767 0.0022 0.0123 0.0002 -0.0045 -0.9207 0.0000 0.0088 0.0132 89. H -0.0278 -0.0242 0.0201 -0.0090 -0.0023 0.6371 0.0088 0.0000 0.0287 90. H -0.0249 0.0673 -0.0225 0.0196 0.0138 0.9827 0.0132 0.0287 0.0000 91. C 0.0021 -0.0041 -0.0002 0.0041 -0.0016 0.0193 -0.0008 -0.0021 -0.0007 92. C -0.0056 -0.0091 0.0004 -0.0017 0.0055 0.0061 0.0000 -0.0021 -0.0020 93. C 0.0030 -0.0040 -0.0009 0.0004 0.0009 -0.0048 0.0020 -0.0001 -0.0002 94. H 0.0012 -0.0005 -0.0002 0.0004 -0.0003 0.0012 0.0003 -0.0003 0.0003 95. C -0.0008 0.0089 0.0023 0.0008 -0.0027 -0.0073 -0.0029 0.0043 0.0023 96. H -0.0012 -0.0009 0.0008 0.0001 0.0009 0.0017 -0.0009 0.0002 0.0004 97. C 0.0016 0.0026 -0.0046 -0.0005 -0.0001 -0.0006 0.0008 -0.0002 -0.0009 98. H 0.0002 -0.0036 -0.0001 0.0005 0.0010 0.0008 -0.0005 -0.0002 0.0001 99. C -0.0013 -0.0062 0.0116 0.0007 0.0078 0.0197 0.0002 -0.0038 -0.0003 100. C -0.0013 -0.0023 -0.0019 -0.0002 0.0004 -0.0056 0.0005 -0.0007 -0.0033 101. H 0.0032 -0.0031 0.0004 -0.0010 0.0017 -0.0074 0.0027 -0.0032 0.0035 102. C -0.0014 -0.0017 -0.0002 -0.0001 0.0007 0.0032 0.0000 -0.0012 0.0003 103. H 0.0009 -0.0004 -0.0002 0.0002 0.0004 -0.0004 0.0002 0.0003 -0.0003 104. H 0.0004 0.0006 -0.0001 0.0000 -0.0001 -0.0004 -0.0003 0.0002 -0.0003 105. H 0.0002 -0.0006 0.0002 -0.0001 0.0003 0.0004 0.0003 -0.0001 0.0005 106. C -0.0008 -0.0017 0.0003 0.0001 0.0004 0.0030 -0.0004 -0.0001 -0.0012 107. H 0.0002 -0.0011 -0.0003 0.0001 0.0004 0.0015 -0.0001 -0.0005 0.0002 108. H -0.0005 -0.0006 0.0001 0.0002 -0.0001 0.0004 0.0002 0.0004 -0.0012 109. H 0.0005 0.0012 0.0007 -0.0001 -0.0006 -0.0011 0.0001 0.0004 0.0006 110. C -0.0063 -0.0191 -0.0325 0.0004 -0.0068 -0.0071 -0.0015 -0.0011 -0.0054 111. H 0.0046 -0.0300 0.0116 -0.0109 0.0087 0.0075 0.0057 0.0027 -0.0018 112. C -0.0017 0.0450 0.0054 -0.0109 0.0112 0.0055 0.0031 -0.0001 -0.0015 113. H -0.0030 0.0127 0.0027 -0.0023 0.0021 0.0112 -0.0012 0.0004 -0.0005 114. H 0.0025 -0.0278 0.0055 0.0023 -0.0051 -0.0080 0.0002 -0.0015 0.0016 115. H 0.0015 0.0099 0.0034 -0.0009 0.0010 -0.0032 0.0010 0.0000 -0.0007 116. C -0.0025 0.0071 -0.0060 0.0090 -0.0042 0.0017 0.0009 0.0015 -0.0008 117. H -0.0004 -0.0049 0.0006 -0.0004 0.0001 0.0013 0.0002 -0.0002 -0.0003 118. H 0.0010 -0.0110 0.0010 -0.0027 0.0019 -0.0033 0.0000 -0.0010 0.0015 119. H -0.0020 0.0056 0.0003 0.0010 -0.0006 0.0036 -0.0015 0.0012 0.0000 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0030 0.0415 -0.0005 -0.0039 -0.0361 0.0020 -0.0034 0.0059 0.0601 2. P 0.0006 -0.0114 -0.0037 -0.0043 0.0323 -0.0022 -0.0003 -0.0068 -0.0552 3. C -0.0056 0.0069 0.0036 -0.0001 -0.0040 0.0007 0.0011 -0.0016 0.0007 4. C 0.0026 0.0111 0.0002 -0.0005 -0.0108 0.0004 -0.0018 -0.0002 0.0129 5. C 0.0027 -0.0004 0.0016 0.0013 0.0017 -0.0004 0.0005 0.0006 0.0008 6. H 0.0000 -0.0004 -0.0006 0.0000 -0.0001 -0.0001 0.0006 0.0000 0.0001 7. C -0.0023 -0.0149 0.0022 0.0015 0.0149 -0.0001 0.0011 0.0002 -0.0157 8. H 0.0000 -0.0005 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0001 0.0003 9. C -0.0028 -0.0004 -0.0024 -0.0008 -0.0019 0.0006 -0.0017 -0.0008 0.0015 10. H 0.0005 -0.0002 -0.0006 -0.0001 0.0007 -0.0001 0.0004 0.0001 -0.0008 11. C 0.0002 0.0105 -0.0024 -0.0016 -0.0081 -0.0003 0.0010 -0.0003 0.0074 12. C -0.0005 -0.0052 -0.0056 -0.0010 -0.0010 -0.0002 0.0013 0.0006 0.0001 13. H -0.0007 0.0012 -0.0018 0.0001 -0.0019 0.0002 0.0017 0.0004 0.0020 14. C 0.0083 0.0093 -0.0057 -0.0032 -0.0147 0.0026 -0.0067 0.0009 0.0161 15. H -0.0015 0.0015 -0.0003 0.0008 -0.0028 0.0009 0.0001 0.0002 0.0023 16. H 0.0046 -0.0019 -0.0002 -0.0008 0.0002 0.0003 -0.0020 0.0001 -0.0006 17. H 0.0081 0.0032 0.0014 0.0001 0.0005 -0.0009 -0.0007 0.0005 0.0014 18. C -0.0002 0.0023 -0.0031 -0.0001 -0.0061 0.0008 0.0001 0.0002 0.0077 19. H -0.0007 -0.0001 -0.0001 -0.0002 -0.0011 0.0002 0.0000 -0.0001 0.0016 20. H 0.0000 -0.0012 -0.0020 0.0006 0.0000 0.0003 0.0012 -0.0001 -0.0002 21. H 0.0002 0.0004 0.0006 -0.0004 -0.0008 -0.0003 -0.0005 0.0003 0.0003 22. C 0.0016 -0.0010 -0.0005 -0.0001 0.0020 -0.0003 0.0010 0.0006 -0.0026 23. H -0.0033 0.0071 -0.0019 -0.0009 -0.0037 0.0010 -0.0033 -0.0003 0.0046 24. C -0.0004 -0.0004 0.0005 0.0003 -0.0003 -0.0002 0.0003 0.0005 0.0014 25. H 0.0025 0.0000 -0.0001 0.0001 0.0007 -0.0002 0.0002 0.0005 0.0004 26. H -0.0004 0.0006 -0.0001 -0.0001 -0.0006 0.0000 0.0001 -0.0001 0.0005 27. H -0.0015 0.0000 0.0000 0.0000 -0.0004 0.0001 0.0000 -0.0002 0.0001 28. C -0.0073 0.0017 0.0002 -0.0003 -0.0036 0.0002 0.0004 -0.0008 0.0033 29. H 0.0059 0.0015 -0.0014 0.0003 0.0002 -0.0001 -0.0001 0.0003 0.0020 30. H -0.0016 -0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0003 31. H -0.0035 0.0010 -0.0004 -0.0004 -0.0009 0.0004 -0.0007 -0.0006 0.0001 32. C -0.0022 -0.0040 -0.0001 0.0001 0.0011 -0.0003 0.0009 -0.0002 -0.0005 33. C -0.0056 0.0023 0.0007 -0.0003 -0.0023 0.0002 -0.0011 0.0006 0.0040 34. C 0.0015 -0.0006 -0.0004 0.0001 0.0005 -0.0004 -0.0001 -0.0003 -0.0014 35. H -0.0009 -0.0008 0.0001 0.0000 0.0014 -0.0001 0.0001 0.0000 -0.0017 36. C 0.0001 0.0022 -0.0007 -0.0007 0.0010 -0.0001 -0.0004 -0.0003 -0.0021 37. H 0.0004 0.0029 0.0000 -0.0002 -0.0025 0.0001 -0.0004 0.0003 0.0033 38. C 0.0015 -0.0018 -0.0003 0.0002 0.0018 0.0001 0.0003 0.0002 -0.0011 39. H 0.0003 -0.0017 0.0001 0.0002 0.0014 -0.0001 0.0004 0.0000 -0.0016 40. C -0.0028 0.0040 0.0002 -0.0001 -0.0050 0.0006 -0.0012 0.0004 0.0053 41. C 0.0004 -0.0035 -0.0004 0.0003 0.0055 -0.0002 0.0014 0.0001 -0.0039 42. H -0.0032 0.0003 0.0019 0.0005 -0.0028 -0.0002 0.0012 0.0009 0.0053 43. C -0.0435 -0.0154 0.0124 0.0000 0.0173 0.0018 -0.0094 0.0007 -0.0280 44. H 0.0044 0.0056 -0.0012 -0.0004 -0.0033 0.0005 -0.0020 -0.0003 0.0037 45. H -0.0029 -0.0010 0.0039 0.0005 0.0023 -0.0004 -0.0022 -0.0003 0.0001 46. H -0.0038 -0.0124 0.0005 0.0004 0.0025 -0.0001 -0.0074 0.0005 -0.0044 47. C -0.0154 -0.0127 0.0053 0.0010 0.0111 0.0000 -0.0007 0.0001 -0.0165 48. H 0.0015 0.0001 -0.0007 0.0001 -0.0005 -0.0002 0.0016 0.0001 0.0017 49. H 0.0000 -0.0043 0.0004 0.0005 0.0034 0.0000 0.0005 -0.0005 -0.0044 50. H -0.0017 0.0046 0.0005 -0.0004 -0.0033 0.0001 -0.0012 0.0002 0.0035 51. C -0.0045 0.0005 -0.0009 -0.0007 0.0002 0.0002 -0.0002 -0.0005 -0.0009 52. H -0.0026 0.0038 0.0010 0.0000 -0.0021 -0.0001 -0.0007 -0.0001 0.0008 53. C -0.0005 0.0007 -0.0004 -0.0002 -0.0009 0.0000 0.0003 -0.0002 0.0015 54. H 0.0004 0.0008 -0.0001 0.0001 -0.0013 0.0000 0.0001 0.0002 0.0019 55. H -0.0008 -0.0007 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0002 -0.0010 56. H 0.0004 -0.0005 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 57. C 0.0003 -0.0022 -0.0006 0.0003 -0.0001 0.0000 0.0012 0.0004 0.0020 58. H -0.0010 -0.0001 -0.0014 -0.0001 -0.0006 0.0001 0.0009 0.0001 -0.0010 59. H -0.0007 -0.0013 -0.0003 0.0001 0.0002 0.0000 0.0004 -0.0001 0.0002 60. H 0.0011 0.0003 0.0008 0.0001 -0.0003 -0.0001 -0.0003 0.0001 0.0008 61. P -0.0171 0.0876 -0.0147 -0.0129 -0.0854 0.0401 -0.0733 -0.0315 0.2899 62. C -0.1068 0.0882 -0.0070 0.0192 -0.0937 -0.0065 0.0222 0.0042 0.0551 63. C -0.0037 0.0122 -0.0072 0.0020 -0.0058 -0.0013 0.0047 0.0024 -0.0137 64. C 0.0108 0.0140 0.0037 0.0019 -0.0256 -0.0011 -0.0025 0.0011 0.0332 65. H -0.0003 -0.0030 -0.0006 -0.0005 0.0046 0.0003 0.0004 -0.0001 -0.0032 66. C -0.0102 -0.0017 -0.0031 -0.0014 0.0120 0.0019 -0.0024 -0.0020 -0.0127 67. H -0.0024 0.0026 0.0015 0.0004 -0.0037 -0.0002 -0.0011 0.0002 0.0030 68. C 0.0081 0.0113 0.0010 0.0047 -0.0185 -0.0022 -0.0003 0.0022 0.0214 69. H -0.0023 -0.0027 -0.0001 -0.0009 0.0038 0.0004 0.0007 -0.0003 -0.0002 70. C 0.0429 -0.0186 0.0083 -0.0003 -0.0036 0.0003 0.0004 -0.0007 0.0236 71. C 0.0180 -0.0474 0.0196 0.0016 -0.0158 -0.0024 -0.0251 0.0027 0.0290 72. H -0.0250 -0.0087 0.0090 0.0013 -0.0058 0.0006 -0.0035 0.0001 0.0289 73. C 0.0023 -0.0404 -0.0235 0.0003 -0.0091 0.0084 0.0173 -0.0002 0.0064 74. H -0.0049 -0.0037 -0.0010 0.0007 0.0064 -0.0018 0.0031 0.0007 0.0019 75. H 0.0078 -0.0007 -0.0039 -0.0005 0.0073 0.0014 0.0028 0.0009 -0.0008 76. H -0.0008 0.0119 0.0075 0.0015 -0.0154 0.0038 -0.0383 -0.0001 -0.0560 77. C 0.0066 0.0023 -0.0065 0.0006 0.0047 0.0004 0.0081 -0.0009 -0.0114 78. H -0.0009 -0.0007 0.0002 0.0002 0.0016 -0.0006 0.0005 0.0010 -0.0016 79. H -0.0063 -0.0017 -0.0017 -0.0005 0.0039 0.0003 0.0023 -0.0003 -0.0027 80. H 0.0038 0.0020 0.0035 0.0003 -0.0064 -0.0002 -0.0023 0.0004 0.0092 81. C 0.0127 0.0324 0.0075 -0.0023 -0.0358 -0.0036 0.0029 0.0011 0.0451 82. H 0.0021 -0.0056 0.0030 0.0012 -0.0008 -0.0012 0.0016 0.0002 -0.0013 83. C -0.0041 -0.0091 -0.0040 -0.0005 0.0089 -0.0009 0.0026 -0.0036 -0.0062 84. H -0.0002 0.0004 -0.0009 -0.0002 0.0023 0.0008 -0.0046 -0.0001 0.0116 85. H 0.0041 -0.0017 0.0004 0.0004 0.0008 0.0001 -0.0005 0.0005 0.0007 86. H -0.0016 0.0055 0.0009 -0.0003 -0.0027 0.0009 -0.0001 0.0010 0.0078 87. C 0.0193 0.0061 -0.0048 0.0012 -0.0073 0.0017 -0.0006 0.0008 0.0197 88. H -0.0008 0.0000 0.0020 0.0003 -0.0029 -0.0009 0.0008 -0.0005 0.0002 89. H -0.0021 -0.0021 -0.0001 -0.0003 0.0043 0.0002 -0.0002 -0.0002 -0.0038 90. H -0.0007 -0.0020 -0.0002 0.0003 0.0023 0.0004 -0.0009 0.0001 -0.0003 91. C 0.0000 -0.4148 -0.0080 0.1255 -0.2225 0.0181 -0.0411 -0.0018 1.1337 92. C -0.4148 0.0000 0.6804 0.0740 0.2247 0.1156 -0.2055 0.0014 -0.1337 93. C -0.0080 0.6804 0.0000 1.5885 1.1904 0.0218 0.0051 0.0252 -0.2880 94. H 0.1255 0.0740 1.5885 0.0000 0.0337 -0.0578 0.1205 -0.0107 0.0228 95. C -0.2225 0.2247 1.1904 0.0337 0.0000 1.2506 -0.3597 -0.0811 -0.0797 96. H 0.0181 0.1156 0.0218 -0.0578 1.2506 0.0000 -0.0093 -0.0643 0.1197 97. C -0.0411 -0.2055 0.0051 0.1205 -0.3597 -0.0093 0.0000 0.1573 0.5971 98. H -0.0018 0.0014 0.0252 -0.0107 -0.0811 -0.0643 0.1573 0.0000 0.0262 99. C 1.1337 -0.1337 -0.2880 0.0228 -0.0797 0.1197 0.5971 0.0262 0.0000 100. C 0.0121 0.5562 0.0160 0.0220 -0.0180 0.0142 0.0120 0.0026 0.0063 101. H -0.0661 0.0031 -0.0458 0.0048 -0.0053 0.0225 0.0024 0.0021 0.0191 102. C 0.0466 0.0993 -0.0397 -0.0205 0.0324 -0.0034 -0.0225 0.0049 -0.0115 103. H 0.0235 0.0256 0.0144 0.0063 -0.0065 0.0014 -0.0045 -0.0013 -0.0048 104. H -0.0405 0.0730 -0.0008 0.0015 -0.0054 -0.0048 0.0248 0.0002 0.0115 105. H 0.0198 -0.0074 -0.0215 -0.0004 0.0149 0.0021 -0.0035 0.0014 -0.0108 106. C -0.0268 -0.1273 0.0021 -0.0339 0.0116 0.0026 -0.0809 0.0061 0.0281 107. H 0.0123 0.0267 0.0414 0.0011 0.0220 -0.0038 -0.0144 -0.0013 -0.0003 108. H -0.0030 0.0123 0.0022 0.0039 -0.0016 0.0009 0.0057 -0.0008 0.0034 109. H -0.0002 -0.0166 -0.0060 0.0043 -0.0084 0.0023 -0.0010 0.0024 0.0103 110. C -0.0263 -0.0860 -0.0126 0.0169 -0.1162 -0.0448 -0.0510 -0.0578 -0.6938 111. H 0.0191 -0.0207 0.0060 0.0024 0.0208 0.0241 -0.0384 0.0040 -0.0003 112. C 0.2155 -0.0178 -0.0953 0.0037 0.0074 0.0014 0.1230 0.0102 -0.1104 113. H 0.0071 -0.0118 -0.0039 0.0014 0.0145 0.0025 -0.0128 -0.0015 0.0243 114. H -0.0347 0.0050 0.0202 0.0001 -0.0094 -0.0047 -0.0273 -0.0004 -0.0277 115. H 0.0195 0.0005 -0.0070 -0.0011 -0.0014 0.0015 0.0089 0.0071 0.0154 116. C -0.0207 0.0034 0.0070 0.0050 -0.0120 0.0052 0.0122 0.0076 0.0544 117. H -0.0046 0.0089 0.0035 -0.0001 0.0030 0.0013 -0.0096 0.0023 0.0145 118. H 0.0138 -0.0143 -0.0195 -0.0021 0.0101 -0.0046 0.0256 0.0041 -0.0465 119. H -0.0096 0.0053 0.0024 0.0029 -0.0102 0.0033 -0.0064 0.0054 0.0023 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0160 -0.0295 0.0109 0.0011 0.0022 0.0011 0.0318 0.0085 -0.0132 2. P -0.0154 0.0233 0.0106 -0.0017 0.0008 -0.0121 -0.0834 -0.0269 0.0988 3. C -0.0121 0.0152 0.0128 -0.0003 0.0051 0.0008 0.0053 0.0058 0.0080 4. C 0.0015 -0.0004 -0.0001 0.0009 -0.0024 0.0021 0.0128 -0.0023 -0.0017 5. C -0.0001 -0.0082 0.0095 0.0002 0.0042 -0.0015 0.0083 0.0021 0.0026 6. H 0.0009 -0.0011 0.0012 0.0001 0.0006 -0.0003 0.0001 -0.0009 0.0002 7. C -0.0047 0.0039 -0.0021 -0.0007 0.0001 0.0003 -0.0044 -0.0022 -0.0004 8. H 0.0013 0.0003 0.0003 0.0000 0.0004 -0.0001 -0.0023 0.0000 -0.0013 9. C 0.0018 0.0004 -0.0078 -0.0005 -0.0044 0.0014 -0.0045 -0.0038 -0.0029 10. H 0.0002 0.0003 -0.0002 0.0002 -0.0001 -0.0004 -0.0014 0.0000 0.0009 11. C 0.0031 -0.0053 -0.0019 0.0011 -0.0003 -0.0014 0.0028 0.0013 0.0052 12. C 0.0063 0.0145 -0.0104 0.0002 0.0020 0.0016 -0.0135 0.0009 -0.0113 13. H 0.0046 -0.0020 0.0027 -0.0001 0.0024 0.0000 0.0112 0.0377 0.0099 14. C -0.0103 -0.0162 -0.0144 0.0061 -0.0258 0.0089 0.0011 -0.0006 0.0011 15. H -0.0076 -0.0050 0.0083 0.0002 0.0018 0.0001 0.0046 0.0037 -0.0048 16. H 0.0095 0.0007 -0.0143 0.0014 0.0006 0.0012 -0.0199 -0.0047 0.0015 17. H 0.0073 0.0097 -0.0065 0.0012 -0.0014 -0.0005 0.0012 0.0014 0.0015 18. C 0.0012 -0.0104 0.0017 0.0019 -0.0032 -0.0001 -0.0115 -0.0179 0.0039 19. H -0.0010 -0.0029 0.0022 0.0002 0.0004 -0.0004 0.0010 0.0025 0.0006 20. H 0.0008 0.0002 -0.0030 0.0007 -0.0024 0.0003 -0.0074 -0.0136 0.0041 21. H -0.0003 0.0012 -0.0001 -0.0003 0.0008 -0.0001 -0.0039 0.0021 -0.0035 22. C 0.0031 0.0015 0.0004 0.0007 0.0015 -0.0014 0.0003 0.0012 0.0019 23. H -0.0032 0.0027 0.0016 0.0003 -0.0008 0.0013 -0.0019 -0.0003 0.0034 24. C 0.0013 -0.0030 -0.0007 0.0003 0.0002 -0.0002 0.0012 0.0005 -0.0010 25. H -0.0002 0.0011 -0.0001 0.0002 0.0003 -0.0004 -0.0019 0.0000 0.0001 26. H -0.0006 -0.0006 0.0004 0.0000 0.0000 0.0001 0.0006 0.0003 0.0003 27. H 0.0002 -0.0012 0.0000 -0.0001 -0.0001 0.0001 0.0007 0.0001 0.0001 28. C -0.0018 -0.0055 -0.0005 -0.0003 -0.0007 0.0002 0.0008 -0.0002 0.0006 29. H -0.0022 0.0035 0.0005 -0.0003 -0.0003 0.0006 0.0000 0.0000 0.0012 30. H -0.0009 -0.0030 0.0007 0.0000 0.0002 0.0001 0.0004 -0.0002 0.0002 31. H 0.0001 0.0022 -0.0003 -0.0001 -0.0003 0.0002 -0.0007 -0.0004 -0.0003 32. C -0.0019 -0.0063 0.0003 0.0001 -0.0006 -0.0003 0.0001 -0.0015 -0.0075 33. C 0.0040 -0.0062 -0.0009 0.0012 0.0008 -0.0007 -0.0008 0.0002 0.0008 34. C 0.0005 0.0003 -0.0002 -0.0001 0.0000 -0.0003 -0.0012 -0.0002 0.0011 35. H -0.0001 -0.0004 0.0001 0.0001 0.0002 -0.0004 -0.0010 -0.0002 0.0003 36. C 0.0006 0.0037 -0.0005 0.0005 -0.0001 -0.0010 -0.0068 -0.0012 0.0017 37. H 0.0003 0.0005 -0.0001 0.0002 -0.0003 0.0001 0.0003 0.0003 -0.0002 38. C 0.0022 0.0038 -0.0001 0.0004 0.0002 0.0002 0.0007 -0.0009 -0.0026 39. H 0.0011 -0.0013 0.0000 0.0001 0.0002 -0.0004 0.0004 -0.0003 -0.0003 40. C -0.0011 0.0004 0.0011 -0.0009 -0.0007 0.0021 0.0050 0.0025 -0.0010 41. C -0.0013 -0.0019 0.0032 -0.0018 0.0002 -0.0006 0.0012 0.0011 -0.0001 42. H 0.0009 0.0002 -0.0002 0.0005 -0.0001 0.0006 -0.0005 0.0016 0.0009 43. C 0.0046 0.0004 0.0005 0.0000 0.0008 0.0004 -0.0084 -0.0006 -0.0033 44. H 0.0025 0.0027 -0.0016 0.0000 -0.0005 0.0000 0.0005 -0.0004 0.0002 45. H -0.0030 0.0001 0.0008 0.0001 0.0002 0.0003 0.0015 0.0002 0.0006 46. H -0.0017 -0.0020 -0.0011 0.0002 0.0002 -0.0005 -0.0022 0.0002 -0.0025 47. C 0.0015 -0.0025 -0.0001 -0.0004 0.0007 0.0006 -0.0002 -0.0008 -0.0019 48. H -0.0015 -0.0008 0.0006 -0.0003 -0.0001 0.0001 0.0012 -0.0003 0.0007 49. H -0.0008 -0.0007 -0.0008 -0.0002 0.0002 -0.0001 0.0005 -0.0003 -0.0001 50. H 0.0000 0.0021 0.0008 0.0000 -0.0004 0.0003 -0.0009 0.0004 0.0001 51. C -0.0051 0.0036 0.0005 -0.0004 0.0001 -0.0004 -0.0090 0.0015 0.0044 52. H 0.0035 -0.0085 0.0041 -0.0019 0.0019 -0.0008 0.0061 0.0009 0.0032 53. C 0.0026 0.0016 -0.0003 0.0003 -0.0001 -0.0004 0.0033 -0.0003 -0.0019 54. H 0.0017 -0.0011 0.0000 0.0001 0.0001 0.0002 0.0045 -0.0001 -0.0016 55. H -0.0004 0.0011 0.0000 0.0000 -0.0001 -0.0003 -0.0014 0.0000 0.0010 56. H -0.0011 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0026 0.0001 0.0019 57. C 0.0067 -0.0010 -0.0040 0.0016 0.0002 0.0000 0.0014 -0.0011 -0.0061 58. H 0.0068 0.0022 -0.0018 0.0012 -0.0007 -0.0001 0.0070 0.0019 -0.0100 59. H 0.0023 -0.0003 -0.0009 0.0002 0.0000 -0.0001 -0.0027 -0.0009 0.0016 60. H -0.0027 -0.0014 0.0002 -0.0002 0.0003 0.0001 -0.0015 0.0000 0.0010 61. P -0.0604 0.0369 0.0228 0.0116 -0.0090 0.0141 0.0320 0.0005 0.0155 62. C -0.0283 0.0709 -0.0048 0.0001 -0.0087 0.0105 0.0206 0.0079 -0.0097 63. C 0.0120 0.0021 -0.0091 -0.0126 0.0011 -0.0030 0.0034 0.0013 -0.0012 64. C 0.0018 0.0048 0.0158 0.0036 0.0009 0.0053 -0.0055 0.0008 -0.0006 65. H 0.0006 -0.0015 0.0043 -0.0010 0.0009 0.0004 -0.0001 -0.0004 0.0006 66. C -0.0061 0.0011 -0.0121 0.0013 -0.0023 -0.0014 0.0028 -0.0010 -0.0017 67. H 0.0009 0.0017 0.0026 0.0003 0.0003 0.0011 -0.0011 0.0001 -0.0003 68. C -0.0044 0.0057 -0.0048 0.0006 -0.0012 0.0009 0.0024 0.0014 -0.0022 69. H 0.0010 -0.0006 -0.0002 0.0004 0.0003 -0.0005 -0.0012 -0.0002 0.0005 70. C -0.0133 -0.0096 0.0073 0.0003 0.0006 -0.0016 0.0004 0.0016 0.0051 71. C 0.0144 -0.0012 0.0500 0.0232 0.0059 0.0155 -0.0169 -0.0031 0.0025 72. H 0.0198 -0.0002 -0.0460 0.0303 -0.0069 -0.0035 -0.0133 0.0005 -0.0045 73. C 0.0113 -0.0035 -0.0031 0.0085 0.0026 -0.0042 0.0064 -0.0020 0.0012 74. H 0.0014 0.0007 -0.0056 0.0009 -0.0007 0.0016 -0.0078 -0.0007 -0.0002 75. H 0.0023 -0.0027 0.0043 -0.0015 0.0001 -0.0007 0.0059 -0.0010 0.0019 76. H 0.0004 0.0003 -0.0012 0.0045 0.0002 0.0001 0.0021 0.0013 -0.0011 77. C -0.0003 0.0040 0.0106 0.0253 -0.0033 -0.0086 0.0065 -0.0001 0.0008 78. H 0.0032 -0.0036 0.0013 0.0018 0.0003 0.0010 0.0018 0.0002 0.0006 79. H -0.0065 0.0028 0.0170 -0.0007 -0.0004 -0.0010 0.0051 0.0000 0.0020 80. H 0.0019 0.0000 -0.0112 0.0011 0.0005 -0.0005 -0.0062 0.0003 -0.0014 81. C 0.0017 -0.0070 0.0062 0.0030 0.0005 -0.0011 0.0001 0.0038 0.0020 82. H -0.0013 0.0032 -0.0014 0.0009 0.0004 0.0002 -0.0008 0.0002 -0.0005 83. C -0.0023 -0.0031 -0.0017 -0.0004 0.0006 -0.0006 -0.0017 -0.0011 -0.0006 84. H -0.0019 0.0004 -0.0002 -0.0002 -0.0001 0.0002 0.0003 -0.0003 0.0001 85. H -0.0002 -0.0010 -0.0001 0.0002 0.0000 -0.0001 0.0001 0.0001 0.0002 86. H 0.0004 0.0017 0.0007 0.0004 -0.0001 0.0003 0.0004 0.0004 -0.0001 87. C -0.0056 -0.0074 0.0032 -0.0004 -0.0004 0.0004 0.0030 0.0015 0.0004 88. H 0.0005 0.0027 0.0000 0.0002 -0.0003 0.0003 -0.0004 -0.0001 0.0002 89. H -0.0007 -0.0032 -0.0012 0.0003 0.0002 -0.0001 -0.0001 -0.0005 0.0004 90. H -0.0033 0.0035 0.0003 -0.0003 -0.0003 0.0005 -0.0012 0.0002 -0.0012 91. C 0.0121 -0.0661 0.0466 0.0235 -0.0405 0.0198 -0.0268 0.0123 -0.0030 92. C 0.5562 0.0031 0.0993 0.0256 0.0730 -0.0074 -0.1273 0.0267 0.0123 93. C 0.0160 -0.0458 -0.0397 0.0144 -0.0008 -0.0215 0.0021 0.0414 0.0022 94. H 0.0220 0.0048 -0.0205 0.0063 0.0015 -0.0004 -0.0339 0.0011 0.0039 95. C -0.0180 -0.0053 0.0324 -0.0065 -0.0054 0.0149 0.0116 0.0220 -0.0016 96. H 0.0142 0.0225 -0.0034 0.0014 -0.0048 0.0021 0.0026 -0.0038 0.0009 97. C 0.0120 0.0024 -0.0225 -0.0045 0.0248 -0.0035 -0.0809 -0.0144 0.0057 98. H 0.0026 0.0021 0.0049 -0.0013 0.0002 0.0014 0.0061 -0.0013 -0.0008 99. C 0.0063 0.0191 -0.0115 -0.0048 0.0115 -0.0108 0.0281 -0.0003 0.0034 100. C 0.0000 -0.4001 0.5333 -0.0316 0.0127 0.0239 -1.4768 0.0457 0.0007 101. H -0.4001 0.0000 0.0697 -0.0390 -0.0459 0.1042 0.0438 -0.0419 -0.0429 102. C 0.5333 0.0697 0.0000 -0.8115 0.9546 1.3733 0.0264 -0.0032 0.0536 103. H -0.0316 -0.0390 -0.8115 0.0000 0.0198 0.0184 -0.0644 0.0149 -0.0195 104. H 0.0127 -0.0459 0.9546 0.0198 0.0000 0.0324 0.0085 -0.0035 0.0156 105. H 0.0239 0.1042 1.3733 0.0184 0.0324 0.0000 0.0136 -0.0007 0.0123 106. C -1.4768 0.0438 0.0264 -0.0644 0.0085 0.0136 0.0000 0.9405 0.4518 107. H 0.0457 -0.0419 -0.0032 0.0149 -0.0035 -0.0007 0.9405 0.0000 0.0392 108. H 0.0007 -0.0429 0.0536 -0.0195 0.0156 0.0123 0.4518 0.0392 0.0000 109. H 0.0182 0.1034 -0.0116 0.0093 -0.0020 0.0056 1.3813 0.0404 0.0331 110. C 0.0161 -0.0125 0.0048 0.0024 -0.0053 0.0028 -0.0306 -0.0093 0.0040 111. H -0.0021 0.0023 0.0036 0.0008 -0.0023 0.0025 -0.0014 -0.0008 0.0005 112. C -0.0073 0.0047 -0.0111 -0.0023 0.0056 -0.0056 0.0113 0.0001 0.0004 113. H 0.0006 0.0014 -0.0002 -0.0005 0.0014 -0.0005 -0.0022 -0.0001 0.0002 114. H 0.0000 -0.0013 0.0024 0.0007 -0.0019 0.0015 -0.0012 0.0003 -0.0002 115. H -0.0009 0.0006 0.0003 -0.0009 0.0007 -0.0001 0.0016 0.0000 -0.0001 116. C 0.0077 0.0046 -0.0008 0.0003 0.0013 -0.0001 0.0007 0.0014 -0.0025 117. H 0.0005 0.0019 -0.0002 0.0000 0.0000 0.0004 0.0028 0.0006 -0.0010 118. H 0.0000 -0.0013 -0.0002 -0.0002 0.0002 -0.0002 -0.0032 -0.0026 0.0008 119. H -0.0004 0.0008 0.0011 0.0002 -0.0004 0.0001 0.0011 0.0012 0.0000 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0126 -0.0027 0.0188 0.0118 0.0135 -0.0041 -0.0035 0.0077 -0.0010 2. P 0.0249 -0.0052 -0.0037 -0.0006 0.0003 0.0026 -0.0016 0.0007 0.0033 3. C -0.0032 -0.0039 -0.0005 0.0000 0.0013 -0.0006 -0.0012 0.0011 0.0003 4. C -0.0009 -0.0023 0.0021 0.0015 0.0012 -0.0012 -0.0006 -0.0009 -0.0009 5. C -0.0023 0.0013 0.0012 -0.0003 -0.0001 0.0003 0.0001 0.0006 0.0002 6. H 0.0008 0.0001 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 7. C 0.0020 0.0030 -0.0009 -0.0029 -0.0014 0.0016 0.0006 0.0009 0.0007 8. H 0.0010 0.0002 0.0004 0.0002 0.0000 0.0000 0.0000 0.0002 0.0001 9. C 0.0014 -0.0009 -0.0002 0.0002 -0.0001 0.0000 0.0006 0.0000 0.0001 10. H 0.0008 -0.0001 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 11. C 0.0013 -0.0036 0.0009 0.0004 0.0016 -0.0009 -0.0004 0.0011 -0.0003 12. C 0.0040 0.0014 0.0011 0.0005 -0.0003 0.0003 0.0001 0.0017 0.0009 13. H -0.0004 0.0008 0.0002 0.0011 0.0003 0.0000 0.0000 0.0008 0.0005 14. C 0.0001 -0.0026 0.0030 0.0028 0.0025 -0.0015 -0.0013 0.0001 -0.0011 15. H 0.0005 0.0007 0.0001 0.0006 0.0003 -0.0002 0.0000 0.0003 0.0001 16. H -0.0004 0.0000 0.0003 -0.0006 0.0001 0.0001 -0.0003 0.0001 -0.0002 17. H -0.0020 -0.0005 0.0024 0.0007 0.0002 0.0001 0.0000 0.0001 0.0003 18. C 0.0030 0.0011 -0.0003 0.0009 0.0009 -0.0005 -0.0002 0.0014 0.0002 19. H 0.0004 -0.0003 -0.0003 0.0001 0.0002 -0.0002 -0.0001 0.0001 -0.0001 20. H -0.0003 0.0008 -0.0001 -0.0003 0.0001 0.0001 0.0000 0.0003 0.0001 21. H 0.0016 0.0001 0.0000 0.0002 -0.0001 0.0000 0.0000 -0.0002 -0.0001 22. C 0.0018 -0.0009 0.0024 -0.0002 0.0003 0.0002 -0.0005 0.0031 0.0012 23. H -0.0004 -0.0051 0.0010 0.0006 0.0013 -0.0008 -0.0001 0.0048 0.0008 24. C 0.0000 0.0011 -0.0015 -0.0001 0.0001 0.0003 0.0002 0.0010 0.0004 25. H 0.0003 0.0001 0.0011 0.0001 0.0002 0.0001 -0.0001 0.0015 0.0002 26. H -0.0002 -0.0001 0.0003 0.0002 0.0000 -0.0001 0.0000 -0.0003 0.0002 27. H -0.0002 0.0003 -0.0008 -0.0001 0.0000 0.0000 0.0002 -0.0004 -0.0001 28. C -0.0016 0.0004 -0.0067 -0.0007 0.0003 -0.0002 0.0008 0.0003 0.0001 29. H -0.0001 0.0003 0.0034 0.0021 -0.0004 0.0000 0.0000 -0.0003 0.0000 30. H 0.0000 0.0003 -0.0009 0.0000 -0.0001 -0.0001 0.0003 -0.0004 0.0001 31. H 0.0008 -0.0013 -0.0007 0.0001 0.0001 -0.0001 0.0001 0.0004 -0.0001 32. C 0.0015 0.0000 0.0024 0.0018 -0.0011 0.0006 0.0009 -0.0097 -0.0012 33. C 0.0001 -0.0016 -0.0013 -0.0016 0.0013 -0.0015 -0.0006 0.0050 -0.0020 34. C 0.0002 0.0007 0.0048 0.0007 -0.0011 0.0006 0.0008 -0.0111 -0.0029 35. H 0.0006 0.0000 -0.0006 -0.0003 0.0000 0.0000 -0.0002 0.0020 0.0003 36. C 0.0022 0.0001 -0.0028 -0.0002 0.0001 0.0000 -0.0003 0.0040 0.0005 37. H -0.0002 -0.0001 -0.0001 0.0006 0.0006 -0.0004 -0.0002 0.0011 0.0001 38. C -0.0002 0.0006 -0.0024 -0.0012 0.0005 -0.0001 -0.0004 0.0050 0.0016 39. H -0.0001 0.0005 -0.0001 -0.0006 -0.0003 0.0002 0.0001 -0.0004 0.0001 40. C -0.0023 -0.0002 -0.0012 0.0003 0.0010 -0.0009 -0.0003 0.0021 -0.0003 41. C -0.0002 -0.0060 0.0129 0.0050 0.0011 0.0010 0.0001 0.0124 0.0077 42. H -0.0011 0.0025 -0.0058 0.0002 0.0005 -0.0007 0.0008 -0.0027 0.0009 43. C -0.0004 0.0096 -0.0164 -0.0259 0.0041 -0.0062 0.0008 -0.0208 0.0072 44. H 0.0006 0.0046 -0.0054 -0.0145 0.0006 -0.0023 0.0019 -0.0269 -0.0041 45. H -0.0005 0.0108 0.0130 -0.0009 -0.0001 0.0004 0.0040 -0.0147 0.0079 46. H 0.0003 0.0203 -0.0069 -0.0017 -0.0006 0.0006 0.0025 -0.0188 0.0049 47. C -0.0006 0.0008 0.0125 0.0028 -0.0015 0.0008 0.0002 -0.0063 0.0056 48. H -0.0001 0.0016 -0.0002 -0.0008 0.0001 0.0005 -0.0002 0.0075 0.0020 49. H 0.0004 0.0000 -0.0061 -0.0013 -0.0001 0.0001 0.0003 -0.0012 -0.0014 50. H 0.0000 -0.0012 0.0024 0.0010 0.0002 -0.0004 0.0003 -0.0025 -0.0018 51. C 0.0032 -0.0019 0.0002 0.0003 0.0002 -0.0002 0.0002 -0.0007 -0.0002 52. H -0.0015 -0.0011 0.0002 -0.0004 -0.0002 -0.0003 0.0001 0.0013 0.0003 53. C -0.0003 -0.0002 -0.0003 -0.0001 0.0004 -0.0001 -0.0001 0.0013 0.0002 54. H -0.0001 0.0002 0.0002 0.0002 0.0002 -0.0001 -0.0001 0.0007 0.0002 55. H 0.0003 -0.0002 -0.0002 -0.0002 -0.0001 0.0001 0.0001 -0.0002 -0.0001 56. H 0.0006 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 0.0003 0.0002 57. C 0.0017 0.0017 -0.0006 -0.0005 0.0001 0.0000 -0.0001 0.0004 0.0001 58. H -0.0013 -0.0005 0.0003 0.0005 0.0000 0.0000 0.0000 -0.0007 -0.0003 59. H -0.0006 0.0005 -0.0007 -0.0006 0.0001 0.0000 0.0000 0.0006 0.0001 60. H 0.0004 0.0002 0.0004 0.0001 -0.0001 0.0000 0.0000 -0.0005 -0.0001 61. P 0.0028 -0.0084 -0.0064 0.0458 0.0070 -0.0188 -0.0090 0.0055 0.0024 62. C 0.0081 0.0341 -0.0484 0.0238 -0.0012 -0.0035 -0.0042 -0.0020 0.0078 63. C 0.0007 0.0022 -0.0120 -0.0109 0.0016 0.0019 0.0058 -0.0026 0.0022 64. C -0.0027 -0.0041 0.0014 0.0023 -0.0029 0.0008 0.0116 -0.0006 0.0028 65. H -0.0001 -0.0022 0.0009 -0.0021 0.0011 0.0018 0.0002 0.0018 0.0006 66. C 0.0031 -0.0045 0.0003 0.0166 -0.0051 -0.0008 0.0246 0.0038 0.0006 67. H -0.0003 0.0010 0.0018 -0.0031 -0.0007 0.0008 0.0026 -0.0006 -0.0003 68. C 0.0018 0.0082 -0.0032 0.0444 -0.0026 0.0083 0.0158 -0.0008 0.0012 69. H -0.0006 -0.0043 0.0017 0.0032 0.0022 -0.0029 0.0009 0.0011 0.0001 70. C -0.0043 -0.0656 -0.0355 0.0241 -0.0004 0.0003 0.0019 -0.0046 0.0029 71. C -0.0038 -0.0054 -0.0040 0.0173 -0.0020 -0.0016 -0.0065 -0.0018 0.0020 72. H 0.0026 0.0005 0.0037 0.0067 0.0007 -0.0005 0.0019 -0.0024 0.0000 73. C 0.0014 0.0054 -0.0036 0.0087 0.0011 0.0097 -0.0281 0.0026 0.0021 74. H -0.0008 -0.0031 0.0011 0.0024 -0.0003 0.0006 0.0019 0.0004 0.0013 75. H 0.0008 -0.0004 -0.0010 -0.0096 -0.0004 -0.0019 -0.0005 -0.0022 -0.0002 76. H -0.0002 0.0125 0.0042 0.0006 0.0022 0.0000 0.0095 -0.0009 -0.0008 77. C 0.0005 0.0017 -0.0021 0.0019 0.0005 0.0046 -0.0054 0.0032 0.0005 78. H -0.0003 -0.0012 0.0023 -0.0014 0.0011 -0.0002 0.0001 0.0000 0.0002 79. H 0.0001 -0.0002 0.0005 -0.0001 -0.0001 0.0003 -0.0013 0.0011 -0.0003 80. H -0.0004 0.0010 0.0004 0.0030 -0.0002 0.0001 0.0016 -0.0009 0.0002 81. C -0.0063 -0.0165 -0.0115 0.0254 -0.0058 -0.0083 0.0022 0.0021 0.0000 82. H 0.0005 -0.0063 0.0046 -0.0017 -0.0030 0.0025 0.0015 -0.0025 -0.0004 83. C 0.0012 -0.0191 -0.0300 0.0450 0.0127 -0.0278 0.0099 0.0071 -0.0049 84. H 0.0007 -0.0325 0.0116 0.0054 0.0027 0.0055 0.0034 -0.0060 0.0006 85. H -0.0001 0.0004 -0.0109 -0.0109 -0.0023 0.0023 -0.0009 0.0090 -0.0004 86. H -0.0006 -0.0068 0.0087 0.0112 0.0021 -0.0051 0.0010 -0.0042 0.0001 87. C -0.0011 -0.0071 0.0075 0.0055 0.0112 -0.0080 -0.0032 0.0017 0.0013 88. H 0.0001 -0.0015 0.0057 0.0031 -0.0012 0.0002 0.0010 0.0009 0.0002 89. H 0.0004 -0.0011 0.0027 -0.0001 0.0004 -0.0015 0.0000 0.0015 -0.0002 90. H 0.0006 -0.0054 -0.0018 -0.0015 -0.0005 0.0016 -0.0007 -0.0008 -0.0003 91. C -0.0002 -0.0263 0.0191 0.2155 0.0071 -0.0347 0.0195 -0.0207 -0.0046 92. C -0.0166 -0.0860 -0.0207 -0.0178 -0.0118 0.0050 0.0005 0.0034 0.0089 93. C -0.0060 -0.0126 0.0060 -0.0953 -0.0039 0.0202 -0.0070 0.0070 0.0035 94. H 0.0043 0.0169 0.0024 0.0037 0.0014 0.0001 -0.0011 0.0050 -0.0001 95. C -0.0084 -0.1162 0.0208 0.0074 0.0145 -0.0094 -0.0014 -0.0120 0.0030 96. H 0.0023 -0.0448 0.0241 0.0014 0.0025 -0.0047 0.0015 0.0052 0.0013 97. C -0.0010 -0.0510 -0.0384 0.1230 -0.0128 -0.0273 0.0089 0.0122 -0.0096 98. H 0.0024 -0.0578 0.0040 0.0102 -0.0015 -0.0004 0.0071 0.0076 0.0023 99. C 0.0103 -0.6938 -0.0003 -0.1104 0.0243 -0.0277 0.0154 0.0544 0.0145 100. C 0.0182 0.0161 -0.0021 -0.0073 0.0006 0.0000 -0.0009 0.0077 0.0005 101. H 0.1034 -0.0125 0.0023 0.0047 0.0014 -0.0013 0.0006 0.0046 0.0019 102. C -0.0116 0.0048 0.0036 -0.0111 -0.0002 0.0024 0.0003 -0.0008 -0.0002 103. H 0.0093 0.0024 0.0008 -0.0023 -0.0005 0.0007 -0.0009 0.0003 0.0000 104. H -0.0020 -0.0053 -0.0023 0.0056 0.0014 -0.0019 0.0007 0.0013 0.0000 105. H 0.0056 0.0028 0.0025 -0.0056 -0.0005 0.0015 -0.0001 -0.0001 0.0004 106. C 1.3813 -0.0306 -0.0014 0.0113 -0.0022 -0.0012 0.0016 0.0007 0.0028 107. H 0.0404 -0.0093 -0.0008 0.0001 -0.0001 0.0003 0.0000 0.0014 0.0006 108. H 0.0331 0.0040 0.0005 0.0004 0.0002 -0.0002 -0.0001 -0.0025 -0.0010 109. H 0.0000 0.0030 0.0006 0.0025 -0.0004 -0.0002 0.0005 -0.0016 -0.0001 110. C 0.0030 0.0000 -0.0988 -0.6889 0.0182 -0.0698 -0.0207 0.3018 0.0431 111. H 0.0006 -0.0988 0.0000 0.0651 0.1065 -0.0510 -0.0394 0.0368 -0.0346 112. C 0.0025 -0.6889 0.0651 0.0000 0.9888 -0.7026 0.0953 0.1733 0.1348 113. H -0.0004 0.0182 0.1065 0.9888 0.0000 0.0158 0.0265 -0.0086 0.0163 114. H -0.0002 -0.0698 -0.0510 -0.7026 0.0158 0.0000 0.0136 0.0051 0.0175 115. H 0.0005 -0.0207 -0.0394 0.0953 0.0265 0.0136 0.0000 -0.0012 -0.0204 116. C -0.0016 0.3018 0.0368 0.1733 -0.0086 0.0051 -0.0012 0.0000 1.6037 117. H -0.0001 0.0431 -0.0346 0.1348 0.0163 0.0175 -0.0204 1.6037 0.0000 118. H 0.0015 -0.0230 -0.0554 -0.0109 -0.0006 -0.0073 0.0146 -0.6933 0.0218 119. H -0.0007 0.0012 0.1026 -0.0531 -0.0046 -0.0024 0.0163 0.8693 0.0346 Atom 118 119 ---- ------ ------ 1. Sn 0.0005 0.0083 2. P -0.0030 -0.0054 3. C -0.0004 0.0005 4. C 0.0002 0.0015 5. C 0.0000 -0.0001 6. H 0.0001 -0.0001 7. C -0.0003 -0.0018 8. H 0.0001 -0.0001 9. C 0.0001 -0.0001 10. H 0.0000 0.0000 11. C -0.0002 0.0013 12. C 0.0002 -0.0002 13. H 0.0001 -0.0001 14. C 0.0002 0.0022 15. H 0.0001 0.0002 16. H -0.0002 0.0001 17. H 0.0001 0.0003 18. C 0.0002 0.0006 19. H 0.0000 0.0001 20. H 0.0002 -0.0001 21. H 0.0000 0.0000 22. C -0.0003 -0.0007 23. H -0.0003 0.0004 24. C -0.0002 0.0000 25. H 0.0001 -0.0001 26. H 0.0000 0.0001 27. H 0.0000 -0.0001 28. C 0.0002 -0.0002 29. H 0.0002 0.0001 30. H 0.0001 -0.0001 31. H -0.0001 -0.0001 32. C -0.0016 0.0025 33. C 0.0001 -0.0028 34. C -0.0015 0.0025 35. H 0.0005 -0.0008 36. C 0.0009 -0.0012 37. H 0.0002 0.0000 38. C 0.0011 -0.0018 39. H 0.0000 -0.0002 40. C 0.0008 -0.0002 41. C -0.0013 -0.0013 42. H -0.0009 -0.0002 43. C 0.0141 -0.0098 44. H -0.0012 0.0025 45. H 0.0006 0.0063 46. H 0.0043 -0.0010 47. C 0.0028 -0.0009 48. H 0.0006 -0.0017 49. H -0.0010 0.0008 50. H -0.0013 0.0018 51. C -0.0003 0.0003 52. H 0.0000 0.0002 53. C 0.0002 -0.0003 54. H 0.0001 0.0001 55. H 0.0000 -0.0001 56. H -0.0001 0.0000 57. C 0.0003 -0.0001 58. H -0.0001 0.0000 59. H 0.0001 -0.0003 60. H 0.0000 0.0002 61. P -0.0035 -0.0029 62. C 0.0134 -0.0074 63. C 0.0005 -0.0037 64. C 0.0001 -0.0011 65. H -0.0004 0.0005 66. C -0.0023 0.0019 67. H 0.0004 0.0000 68. C 0.0036 -0.0043 69. H -0.0006 0.0001 70. C 0.0006 -0.0003 71. C 0.0016 -0.0019 72. H 0.0007 0.0005 73. C 0.0007 -0.0013 74. H 0.0000 -0.0004 75. H 0.0004 -0.0003 76. H -0.0002 -0.0017 77. C -0.0008 -0.0006 78. H -0.0003 0.0000 79. H -0.0003 0.0004 80. H 0.0005 0.0000 81. C 0.0000 -0.0045 82. H 0.0010 -0.0020 83. C -0.0110 0.0056 84. H 0.0010 0.0003 85. H -0.0027 0.0010 86. H 0.0019 -0.0006 87. C -0.0033 0.0036 88. H 0.0000 -0.0015 89. H -0.0010 0.0012 90. H 0.0015 0.0000 91. C 0.0138 -0.0096 92. C -0.0143 0.0053 93. C -0.0195 0.0024 94. H -0.0021 0.0029 95. C 0.0101 -0.0102 96. H -0.0046 0.0033 97. C 0.0256 -0.0064 98. H 0.0041 0.0054 99. C -0.0465 0.0023 100. C 0.0000 -0.0004 101. H -0.0013 0.0008 102. C -0.0002 0.0011 103. H -0.0002 0.0002 104. H 0.0002 -0.0004 105. H -0.0002 0.0001 106. C -0.0032 0.0011 107. H -0.0026 0.0012 108. H 0.0008 0.0000 109. H 0.0015 -0.0007 110. C -0.0230 0.0012 111. H -0.0554 0.1026 112. C -0.0109 -0.0531 113. H -0.0006 -0.0046 114. H -0.0073 -0.0024 115. H 0.0146 0.0163 116. C -0.6933 0.8693 117. H 0.0218 0.0346 118. H 0.0000 0.0152 119. H 0.0152 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Sn -0.6814 2. P -0.9553 3. C 2.7315 4. C 3.4072 5. C 4.2609 6. H 1.4800 7. C 2.4773 8. H 0.7430 9. C 2.4766 10. H -0.1451 11. C 2.9236 12. C -0.6512 13. H 1.0924 14. C 0.7551 15. H 0.3136 16. H 1.1286 17. H -0.6231 18. C 1.1986 19. H 1.5795 20. H 1.1940 21. H 0.3474 22. C -1.3219 23. H 0.3439 24. C 2.4574 25. H 0.7997 26. H -0.4008 27. H 2.0560 28. C -0.8696 29. H -0.1535 30. H -0.5097 31. H 0.7654 32. C -0.6440 33. C -0.4503 34. C -0.6717 35. H -0.5136 36. C 0.1865 37. H 1.0023 38. C 2.9003 39. H 2.2458 40. C -0.4628 41. C -1.3276 42. H 0.1585 43. C 2.2514 44. H 1.1307 45. H -0.7827 46. H 1.5116 47. C 0.0331 48. H 0.6051 49. H -0.9269 50. H 0.8673 51. C -1.3796 52. H 0.1329 53. C 2.5046 54. H 1.3338 55. H 1.5029 56. H -0.5606 57. C 1.3747 58. H 0.3227 59. H 1.4530 60. H 1.3436 61. P -1.4412 62. C -1.0327 63. C -0.5896 64. C -1.4367 65. H 0.4259 66. C -1.0572 67. H -0.9968 68. C -1.2904 69. H -0.6525 70. C -0.6921 71. C 1.3891 72. H 1.3795 73. C 2.3314 74. H -0.5548 75. H 1.7627 76. H 0.8895 77. C 2.0081 78. H 0.0385 79. H 1.8293 80. H -0.4546 81. C 2.8061 82. H 2.0044 83. C 1.3462 84. H 1.2774 85. H 0.8218 86. H -0.8772 87. C 1.0082 88. H -0.7923 89. H 0.6816 90. H 0.9325 91. C 0.6222 92. C 1.0131 93. C 3.0645 94. H 1.9197 95. C 1.6030 96. H 1.4595 97. C 0.0935 98. H 0.0300 99. C 1.1725 100. C -0.7090 101. H -0.2381 102. C 2.3140 103. H -0.7337 104. H 1.0172 105. H 1.6040 106. C 1.0441 107. H 1.1129 108. H 0.6643 109. H 1.5958 110. C -1.7376 111. H -0.0386 112. C 0.3737 113. H 1.2241 114. H -0.9131 115. H 0.1708 116. C 2.3220 117. H 1.8939 118. H -0.7607 119. H 0.9600 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) 1.90 420.29365 15.70635 58 123 0 14 15 16 0.44 2(2) 1.90 420.29365 15.70635 58 123 0 14 15 16 0.44 3(1) 1.80 420.90718 15.09282 58 123 0 14 12 14 0.44 4(2) 1.80 420.90718 15.09282 58 123 0 14 12 14 0.44 5(1) 1.70 420.90718 15.09282 58 123 0 14 12 14 0.44 6(2) 1.70 420.90718 15.09282 58 123 0 14 12 14 0.44 7(1) 1.60 428.05381 7.94619 58 134 0 3 0 15 0.43 8(2) 1.60 427.40891 8.59109 58 133 0 4 1 15 0.43 9(3) 1.60 428.05381 7.94619 58 134 0 3 0 15 0.43 10(4) 1.60 428.05660 7.94340 58 134 0 3 0 15 0.43 11(5) 1.60 428.05381 7.94619 58 134 0 3 0 15 0.43 12(6) 1.60 428.05660 7.94340 58 134 0 3 0 15 0.43 13(1) 1.50 427.71881 8.28119 58 133 0 4 0 15 1.13 14(2) 1.50 427.71881 8.28119 58 133 0 4 0 15 1.13 15(1) 1.60 428.05660 7.94340 58 134 0 3 0 15 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 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 9 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 38 1 low occupancy (<1.9990e) core orbital found on C 40 1 low occupancy (<1.9990e) core orbital found on P 61 1 low occupancy (<1.9990e) core orbital found on C 62 1 low occupancy (<1.9990e) core orbital found on C 63 1 low occupancy (<1.9990e) core orbital found on C 64 1 low occupancy (<1.9990e) core orbital found on C 68 1 low occupancy (<1.9990e) core orbital found on C 70 1 low occupancy (<1.9990e) core orbital found on C 91 1 low occupancy (<1.9990e) core orbital found on C 92 1 low occupancy (<1.9990e) core orbital found on C 93 1 low occupancy (<1.9990e) core orbital found on C 97 1 low occupancy (<1.9990e) core orbital found on C 99 -------------------------------------------------------- Effective Core 46.00000 Core 115.95070 ( 99.957% of 116) Valence Lewis 266.10590 ( 97.119% of 274) ================== ============================ Total Lewis 428.05660 ( 98.178% of 436) ----------------------------------------------------- Valence non-Lewis 7.11453 ( 1.632% of 436) Rydberg non-Lewis 0.82887 ( 0.190% of 436) ================== ============================ Total non-Lewis 7.94340 ( 1.822% of 436) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.88564) BD ( 1)Sn 1 - P 2 ( 28.18%) 0.5309*Sn 1 s( 8.02%)p11.47( 91.98%) -0.2820 -0.0263 -0.6027 -0.0087 -0.2866 -0.0039 -0.6888 -0.0019 ( 71.82%) 0.8475* P 2 s( 11.43%)p 7.72( 88.21%)d 0.03( 0.36%) 0.0000 -0.0001 -0.3371 0.0263 0.0003 0.0000 0.0000 0.6154 0.0001 -0.0066 0.0004 0.0002 0.5078 0.0461 -0.0017 0.0001 0.0001 0.4930 0.0099 -0.0133 0.0005 -0.0288 0.0051 -0.0356 0.0059 -0.0366 0.0061 0.0040 -0.0029 -0.0059 0.0052 2. (1.85399) BD ( 1)Sn 1 - P 61 ( 19.49%) 0.4415*Sn 1 s( 0.72%)p99.99( 99.28%) -0.0846 -0.0076 0.2717 -0.0079 0.7958 0.0165 -0.5338 -0.0195 ( 80.51%) 0.8973* P 61 s( 1.02%)p96.88( 98.92%)d 0.06( 0.06%) 0.0000 0.0000 -0.1009 0.0053 0.0001 0.0000 0.0000 -0.1831 -0.0010 0.0023 -0.0001 0.0002 0.8796 -0.0429 0.0022 0.0000 -0.0001 -0.4244 -0.0044 -0.0026 -0.0001 0.0158 -0.0019 0.0027 -0.0010 -0.0068 0.0034 0.0059 -0.0010 0.0141 -0.0038 3. (1.95249) BD ( 1) P 2 - C 3 ( 36.28%) 0.6023* P 2 s( 16.13%)p 5.15( 83.13%)d 0.05( 0.74%) 0.0000 -0.0001 0.4002 0.0339 -0.0011 0.0000 0.0002 0.6697 -0.0188 0.0087 -0.0006 0.0000 0.0427 -0.0082 0.0063 -0.0002 -0.0001 -0.6143 0.0538 -0.0158 0.0004 -0.0113 0.0083 -0.0713 -0.0109 0.0042 0.0031 0.0374 0.0037 0.0229 -0.0004 ( 63.72%) 0.7983* C 3 s( 27.63%)p 2.61( 72.21%)d 0.01( 0.16%) -0.0001 0.5249 -0.0281 -0.0013 -0.6234 0.0407 0.0012 -0.0687 0.0105 0.0004 0.5709 -0.0335 -0.0012 -0.0008 0.0009 -0.0365 0.0047 -0.0014 0.0002 0.0140 0.0030 0.0048 0.0028 4. (1.95610) BD ( 1) P 2 - C 32 ( 37.31%) 0.6108* P 2 s( 18.70%)p 4.31( 80.64%)d 0.04( 0.67%) 0.0000 0.0001 0.4303 0.0422 0.0001 0.0000 0.0001 0.3031 0.0094 0.0014 -0.0006 -0.0002 -0.6311 0.0153 -0.0122 0.0004 0.0001 0.5588 -0.0571 0.0126 -0.0002 -0.0434 0.0000 0.0252 0.0120 -0.0565 -0.0072 -0.0259 -0.0052 -0.0056 0.0057 ( 62.69%) 0.7917* C 32 s( 27.15%)p 2.68( 72.67%)d 0.01( 0.18%) -0.0001 0.5206 -0.0223 -0.0013 -0.3868 0.0095 0.0012 0.4865 -0.0244 -0.0024 -0.5812 0.0452 0.0007 -0.0107 -0.0047 0.0220 -0.0034 -0.0324 0.0027 -0.0069 0.0006 0.0047 0.0026 5. (1.96753) BD ( 1) C 3 - C 4 ( 49.66%) 0.7047* C 3 s( 35.67%)p 1.80( 64.24%)d 0.00( 0.09%) -0.0001 0.5969 0.0192 0.0005 0.2216 0.0003 0.0012 0.7383 0.0176 0.0013 -0.2187 -0.0057 -0.0013 0.0095 0.0060 -0.0196 0.0038 -0.0103 -0.0060 -0.0095 -0.0076 -0.0077 -0.0038 ( 50.34%) 0.7095* C 4 s( 35.16%)p 1.84( 64.77%)d 0.00( 0.07%) 0.0000 0.5929 0.0099 -0.0006 -0.2543 -0.0086 0.0001 -0.7184 0.0047 -0.0023 0.2586 0.0049 0.0001 0.0062 0.0068 -0.0092 0.0060 -0.0067 -0.0060 -0.0157 -0.0011 -0.0117 0.0019 6. (1.97039) BD ( 1) C 3 - C 11 ( 49.56%) 0.7040* C 3 s( 36.54%)p 1.73( 63.38%)d 0.00( 0.08%) 0.0000 0.6041 0.0195 0.0008 0.3291 0.0030 0.0009 -0.6696 -0.0199 -0.0002 -0.2769 -0.0030 -0.0007 -0.0102 -0.0082 -0.0204 0.0016 0.0093 0.0074 -0.0049 -0.0050 -0.0047 -0.0031 ( 50.44%) 0.7102* C 11 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5971 0.0130 -0.0006 -0.3647 -0.0101 -0.0005 0.6331 -0.0091 0.0019 0.3295 0.0080 0.0004 -0.0092 -0.0076 -0.0102 0.0029 0.0088 0.0066 -0.0127 0.0016 -0.0092 0.0021 7. (1.65326) BD ( 2) C 3 - C 11 ( 53.47%) 0.7312* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0002 -0.0039 -0.0016 0.0001 0.6718 0.0129 0.0013 0.0208 -0.0048 -0.0009 0.7399 0.0208 0.0014 -0.0013 -0.0033 -0.0020 0.0013 -0.0037 -0.0039 0.0016 0.0043 -0.0029 -0.0076 ( 46.53%) 0.6821* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0019 -0.0016 -0.0001 0.6583 0.0113 -0.0002 -0.0105 -0.0033 -0.0004 0.7522 0.0157 0.0000 0.0095 0.0036 -0.0007 0.0003 0.0112 0.0039 0.0012 -0.0027 0.0010 0.0029 8. (1.96791) BD ( 1) C 4 - C 5 ( 50.40%) 0.7100* C 4 s( 33.45%)p 1.99( 66.48%)d 0.00( 0.07%) -0.0001 0.5783 0.0051 0.0013 0.6028 0.0049 0.0006 0.0681 0.0137 0.0006 -0.5445 -0.0051 -0.0011 -0.0020 0.0043 -0.0239 -0.0011 0.0012 -0.0025 0.0047 0.0096 0.0005 0.0053 ( 49.60%) 0.7042* C 5 s( 36.76%)p 1.72( 63.16%)d 0.00( 0.08%) 0.0001 0.6063 0.0060 -0.0006 -0.6001 -0.0018 0.0003 -0.0409 0.0203 -0.0011 0.5190 -0.0004 -0.0008 0.0040 0.0010 -0.0257 -0.0017 -0.0050 0.0002 0.0028 0.0079 -0.0019 0.0045 9. (1.65567) BD ( 2) C 4 - C 5 ( 48.76%) 0.6983* C 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0096 -0.0014 0.0001 0.6618 0.0014 -0.0005 0.0430 0.0022 -0.0001 0.7482 0.0042 0.0005 -0.0033 0.0007 0.0023 0.0007 -0.0051 0.0007 0.0054 0.0040 -0.0123 -0.0050 ( 51.24%) 0.7158* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0009 -0.0004 0.0002 0.6525 -0.0003 0.0059 0.0398 0.0016 -0.0004 0.7566 0.0009 0.0049 -0.0054 -0.0012 -0.0013 -0.0006 -0.0053 -0.0014 -0.0071 -0.0007 0.0129 0.0018 10. (1.96661) BD ( 1) C 4 - C 12 ( 50.33%) 0.7094* C 4 s( 31.31%)p 2.19( 68.65%)d 0.00( 0.04%) 0.0000 0.5594 -0.0109 -0.0006 -0.3651 0.0189 0.0005 0.6901 -0.0188 -0.0004 0.2761 -0.0073 0.0005 -0.0070 -0.0063 -0.0078 0.0046 0.0016 0.0067 -0.0094 -0.0006 -0.0090 0.0010 ( 49.67%) 0.7048* C 12 s( 27.74%)p 2.60( 72.20%)d 0.00( 0.07%) 0.0003 0.5267 0.0021 0.0008 0.4019 0.0045 0.0004 -0.6966 0.0067 0.0004 -0.2739 0.0061 -0.0002 -0.0168 -0.0002 -0.0056 0.0008 0.0124 0.0026 -0.0101 0.0016 -0.0091 -0.0019 11. (1.97689) BD ( 1) C 5 - H 6 ( 60.23%) 0.7761* C 5 s( 27.37%)p 2.65( 72.57%)d 0.00( 0.05%) -0.0004 0.5227 -0.0218 -0.0005 0.2518 0.0047 -0.0023 0.7716 -0.0136 -0.0053 -0.2583 -0.0033 0.0023 0.0081 0.0048 -0.0068 0.0038 -0.0087 -0.0041 -0.0140 -0.0033 -0.0090 -0.0009 ( 39.77%) 0.6307* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0013 -0.0045 -0.0140 0.0043 12. (1.97689) BD ( 1) C 5 - C 7 ( 50.25%) 0.7089* C 5 s( 35.73%)p 1.80( 64.19%)d 0.00( 0.08%) 0.0001 0.5974 0.0190 0.0011 0.3872 0.0308 0.0001 -0.6317 0.0172 -0.0010 -0.3013 -0.0282 0.0004 -0.0107 -0.0067 -0.0132 0.0034 0.0067 0.0060 -0.0165 0.0013 -0.0119 0.0005 ( 49.75%) 0.7053* C 7 s( 36.07%)p 1.77( 63.85%)d 0.00( 0.08%) 0.0001 0.6004 0.0115 0.0004 -0.3439 -0.0216 -0.0014 0.6692 -0.0318 -0.0010 0.2656 0.0201 0.0011 -0.0141 -0.0050 -0.0176 0.0053 0.0103 0.0045 -0.0073 -0.0020 -0.0083 -0.0002 13. (1.97957) BD ( 1) C 7 - H 8 ( 60.11%) 0.7753* C 7 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.05%) -0.0004 0.5251 -0.0210 -0.0005 0.6445 0.0108 -0.0051 0.0787 0.0012 -0.0007 -0.5491 -0.0097 0.0046 0.0023 0.0011 -0.0204 -0.0016 -0.0023 -0.0005 0.0087 0.0057 0.0014 0.0030 ( 39.89%) 0.6316* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0003 0.0012 -0.0120 -0.0014 0.0102 14. (1.97723) BD ( 1) C 7 - C 9 ( 49.75%) 0.7053* C 7 s( 36.18%)p 1.76( 63.74%)d 0.00( 0.08%) 0.0001 0.6014 0.0126 0.0003 -0.2149 -0.0265 -0.0014 -0.7366 0.0265 0.0008 0.2163 0.0222 0.0012 0.0115 0.0037 -0.0146 0.0063 -0.0111 -0.0031 -0.0130 -0.0037 -0.0097 -0.0009 ( 50.25%) 0.7089* C 9 s( 35.93%)p 1.78( 63.99%)d 0.00( 0.08%) 0.0001 0.5990 0.0200 0.0011 0.2761 0.0330 -0.0004 0.7094 -0.0096 0.0015 -0.2416 -0.0295 0.0001 0.0052 0.0065 -0.0111 0.0046 -0.0055 -0.0056 -0.0196 -0.0019 -0.0130 -0.0001 15. (1.66801) BD ( 2) C 7 - C 9 ( 49.15%) 0.7011* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0027 -0.0019 -0.0001 0.6470 0.0020 0.0053 0.0326 -0.0009 0.0003 0.7616 0.0032 0.0058 -0.0059 -0.0030 -0.0017 -0.0002 -0.0066 -0.0031 -0.0056 -0.0014 0.0104 0.0030 ( 50.85%) 0.7131* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0018 -0.0018 -0.0002 0.6425 -0.0004 0.0038 0.0124 -0.0009 -0.0004 0.7660 -0.0009 0.0043 0.0085 0.0038 -0.0007 0.0005 0.0102 0.0040 -0.0017 0.0013 0.0030 -0.0026 16. (1.97703) BD ( 1) C 9 - H 10 ( 60.16%) 0.7756* C 9 s( 27.26%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0004 -0.5217 0.0212 0.0004 -0.3839 -0.0039 0.0030 0.6952 -0.0150 -0.0041 0.3095 0.0024 -0.0027 0.0115 0.0060 0.0093 -0.0026 -0.0094 -0.0051 0.0101 0.0011 0.0078 0.0003 ( 39.84%) 0.6312* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 -0.0014 0.0065 -0.0125 -0.0051 17. (1.96640) BD ( 1) C 9 - C 11 ( 49.62%) 0.7044* C 9 s( 36.67%)p 1.72( 63.25%)d 0.00( 0.08%) 0.0001 0.6056 0.0040 -0.0007 -0.6023 0.0023 -0.0002 -0.1047 -0.0180 0.0012 0.5083 -0.0023 0.0003 -0.0006 0.0019 -0.0263 -0.0014 0.0005 -0.0015 0.0045 0.0077 -0.0026 0.0042 ( 50.38%) 0.7098* C 11 s( 32.74%)p 2.05( 67.18%)d 0.00( 0.08%) -0.0002 0.5722 0.0054 0.0012 0.6142 0.0058 0.0014 0.0921 -0.0089 -0.0004 -0.5347 -0.0072 -0.0009 0.0065 -0.0007 -0.0237 -0.0015 -0.0052 0.0002 0.0044 0.0106 -0.0023 0.0059 18. (1.96659) BD ( 1) C 11 - C 22 ( 50.45%) 0.7103* C 11 s( 31.53%)p 2.17( 68.44%)d 0.00( 0.04%) 0.0000 0.5614 -0.0113 -0.0005 -0.2359 0.0047 -0.0006 -0.7675 0.0266 0.0006 0.1973 -0.0038 0.0002 0.0016 0.0060 -0.0064 0.0056 -0.0008 -0.0050 -0.0118 -0.0033 -0.0080 -0.0011 ( 49.55%) 0.7039* C 22 s( 27.40%)p 2.65( 72.53%)d 0.00( 0.07%) 0.0003 0.5234 0.0021 0.0008 0.2366 -0.0033 0.0002 0.7976 -0.0009 -0.0002 -0.1820 0.0015 -0.0005 0.0114 0.0026 -0.0021 0.0017 -0.0092 -0.0026 -0.0187 -0.0020 -0.0110 0.0004 19. (1.95430) BD ( 1) C 12 - H 13 ( 61.73%) 0.7857* C 12 s( 21.15%)p 3.72( 78.76%)d 0.00( 0.09%) -0.0002 0.4595 -0.0188 -0.0006 -0.3159 0.0068 0.0009 -0.1555 0.0138 -0.0004 0.8144 -0.0091 -0.0002 0.0050 0.0017 -0.0162 -0.0021 -0.0107 -0.0018 0.0011 -0.0010 0.0221 0.0024 ( 38.27%) 0.6187* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0013 0.0051 0.0040 -0.0122 20. (1.96627) BD ( 1) C 12 - C 14 ( 50.71%) 0.7121* C 12 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.04%) 0.0001 0.5000 0.0070 0.0000 -0.6754 -0.0140 -0.0010 0.1877 0.0077 0.0006 -0.5078 0.0040 -0.0029 -0.0039 0.0009 0.0174 0.0002 -0.0040 0.0008 0.0085 -0.0047 0.0011 -0.0011 ( 49.29%) 0.7021* C 14 s( 30.42%)p 2.29( 69.52%)d 0.00( 0.06%) 0.0006 0.5515 0.0049 0.0016 0.6531 -0.0004 -0.0033 -0.1734 -0.0077 -0.0014 0.4883 -0.0027 0.0020 -0.0080 0.0003 0.0202 -0.0004 -0.0046 -0.0005 0.0115 0.0007 -0.0011 0.0007 21. (1.97657) BD ( 1) C 12 - C 18 ( 50.71%) 0.7121* C 12 s( 26.12%)p 2.83( 73.85%)d 0.00( 0.03%) 0.0002 0.5109 0.0131 -0.0002 0.5306 -0.0014 0.0013 0.6740 0.0059 0.0012 0.0469 0.0201 -0.0004 0.0147 -0.0047 0.0001 0.0001 0.0007 -0.0009 -0.0024 0.0003 -0.0088 -0.0003 ( 49.29%) 0.7021* C 18 s( 30.89%)p 2.23( 69.03%)d 0.00( 0.08%) 0.0005 0.5558 0.0058 0.0016 -0.4893 0.0068 0.0014 -0.6670 -0.0051 0.0016 -0.0761 -0.0099 0.0020 0.0223 -0.0013 0.0030 -0.0002 0.0048 -0.0010 -0.0067 0.0004 -0.0137 0.0007 22. (1.98845) BD ( 1) C 14 - H 15 ( 59.90%) 0.7739* C 14 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0000 -0.4799 0.0039 0.0006 -0.2521 -0.0155 -0.0001 -0.1442 0.0018 -0.0013 0.8272 -0.0032 0.0042 -0.0034 0.0004 0.0197 -0.0027 0.0059 0.0015 -0.0026 0.0012 -0.0206 -0.0042 ( 40.10%) 0.6333* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0005 0.0044 0.0022 -0.0157 23. (1.98451) BD ( 1) C 14 - H 16 ( 59.72%) 0.7728* C 14 s( 22.95%)p 3.35( 76.96%)d 0.00( 0.09%) 0.0001 -0.4790 -0.0014 0.0005 0.4190 -0.0077 0.0013 -0.7197 -0.0040 -0.0025 -0.2757 -0.0090 0.0019 0.0158 0.0031 0.0114 -0.0006 -0.0171 0.0011 0.0121 0.0010 0.0056 0.0033 ( 40.28%) 0.6347* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0004 -0.0092 0.0134 0.0037 24. (1.97789) BD ( 1) C 14 - H 17 ( 59.71%) 0.7727* C 14 s( 23.56%)p 3.24( 76.35%)d 0.00( 0.09%) 0.0000 -0.4854 0.0007 0.0004 0.5772 -0.0094 -0.0038 0.6557 0.0103 -0.0032 0.0087 -0.0109 -0.0017 -0.0242 -0.0029 0.0003 0.0010 0.0021 -0.0017 0.0063 -0.0011 0.0149 0.0008 ( 40.29%) 0.6347* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0004 -0.0090 -0.0084 -0.0007 25. (1.98709) BD ( 1) C 18 - H 19 ( 60.04%) 0.7749* C 18 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.09%) -0.0001 0.4820 -0.0017 -0.0005 0.7185 -0.0014 0.0007 -0.1794 -0.0143 0.0011 0.4671 0.0009 0.0013 -0.0146 0.0019 0.0198 0.0028 -0.0093 0.0021 0.0123 0.0035 0.0004 -0.0017 ( 39.96%) 0.6321* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0002 -0.0120 0.0033 -0.0088 26. (1.98558) BD ( 1) C 18 - H 20 ( 59.88%) 0.7738* C 18 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) -0.0001 0.4770 -0.0010 -0.0004 -0.4186 -0.0149 0.0009 0.6577 -0.0051 0.0008 0.4044 0.0009 0.0006 -0.0215 0.0003 -0.0138 0.0009 0.0152 0.0024 -0.0014 -0.0043 -0.0053 0.0003 ( 40.12%) 0.6334* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0003 0.0072 -0.0106 -0.0066 27. (1.98849) BD ( 1) C 18 - H 21 ( 59.60%) 0.7720* C 18 s( 23.08%)p 3.33( 76.83%)d 0.00( 0.09%) 0.0000 0.4804 -0.0022 -0.0007 0.2604 -0.0096 -0.0003 0.2980 -0.0130 0.0022 -0.7819 -0.0057 -0.0003 0.0010 0.0019 -0.0118 -0.0021 -0.0117 -0.0038 0.0005 -0.0008 0.0242 0.0000 ( 40.40%) 0.6356* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0005 -0.0050 -0.0060 0.0140 28. (1.95962) BD ( 1) C 22 - H 23 ( 61.09%) 0.7816* C 22 s( 21.88%)p 3.57( 78.04%)d 0.00( 0.08%) 0.0002 -0.4675 0.0149 0.0008 0.7246 -0.0128 -0.0006 -0.0237 0.0138 -0.0011 -0.5044 0.0057 0.0012 0.0030 0.0008 0.0224 0.0022 -0.0029 -0.0018 -0.0159 -0.0018 0.0011 0.0010 ( 38.91%) 0.6238* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0017 -0.0009 -0.0102 0.0020 0.0091 29. (1.96872) BD ( 1) C 22 - C 24 ( 51.19%) 0.7155* C 22 s( 25.49%)p 2.92( 74.46%)d 0.00( 0.04%) 0.0002 0.5049 0.0079 0.0000 0.6170 -0.0072 0.0025 -0.4140 -0.0079 -0.0012 0.4385 0.0121 0.0012 -0.0122 -0.0002 0.0127 -0.0002 -0.0069 0.0028 0.0071 -0.0007 -0.0019 -0.0015 ( 48.81%) 0.6987* C 24 s( 30.17%)p 2.31( 69.77%)d 0.00( 0.06%) 0.0006 0.5492 0.0063 0.0014 -0.5895 0.0044 -0.0005 0.3971 0.0071 0.0007 -0.4386 0.0033 0.0041 -0.0139 -0.0003 0.0155 0.0007 -0.0122 0.0007 0.0046 0.0006 -0.0019 -0.0002 30. (1.97154) BD ( 1) C 22 - C 28 ( 50.74%) 0.7123* C 22 s( 25.22%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0002 0.5021 0.0085 0.0000 -0.1922 -0.0158 -0.0004 -0.4369 -0.0122 -0.0006 -0.7206 0.0024 -0.0022 0.0044 -0.0006 0.0044 -0.0018 0.0127 -0.0026 -0.0023 -0.0013 0.0116 -0.0006 ( 49.26%) 0.7019* C 28 s( 30.57%)p 2.27( 69.36%)d 0.00( 0.07%) 0.0006 0.5529 0.0040 0.0016 0.2083 0.0020 -0.0024 0.4292 0.0084 -0.0011 0.6825 -0.0026 -0.0012 0.0071 -0.0009 0.0106 -0.0009 0.0193 -0.0010 -0.0052 0.0006 0.0130 -0.0004 31. (1.98743) BD ( 1) C 24 - H 25 ( 59.54%) 0.7716* C 24 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0000 0.4788 -0.0027 -0.0006 0.7428 -0.0071 0.0041 -0.0682 0.0069 -0.0013 -0.4616 -0.0138 -0.0009 0.0005 -0.0021 -0.0261 -0.0001 0.0008 0.0010 0.0141 0.0035 0.0021 -0.0028 ( 40.46%) 0.6361* H 25 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0006 -0.0136 0.0008 0.0078 32. (1.98519) BD ( 1) C 24 - H 26 ( 59.64%) 0.7723* C 24 s( 22.66%)p 3.41( 77.26%)d 0.00( 0.09%) 0.0001 -0.4760 -0.0010 0.0005 0.2567 0.0118 -0.0004 0.8160 0.0009 0.0029 -0.2013 0.0079 -0.0008 -0.0196 0.0021 0.0049 -0.0001 0.0065 0.0024 0.0153 0.0040 0.0134 0.0000 ( 40.36%) 0.6353* H 26 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 -0.0004 -0.0040 -0.0148 0.0042 33. (1.98671) BD ( 1) C 24 - H 27 ( 60.78%) 0.7796* C 24 s( 24.21%)p 3.13( 75.70%)d 0.00( 0.09%) -0.0001 0.4920 -0.0031 -0.0003 0.1828 -0.0109 -0.0021 0.4128 0.0145 -0.0013 0.7435 -0.0025 -0.0047 0.0034 0.0021 0.0074 0.0002 0.0229 0.0004 -0.0066 0.0005 0.0158 0.0020 ( 39.22%) 0.6263* H 27 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0008 0.0003 -0.0021 -0.0052 -0.0108 34. (1.98355) BD ( 1) C 28 - H 29 ( 59.97%) 0.7744* C 28 s( 23.48%)p 3.26( 76.43%)d 0.00( 0.09%) 0.0001 -0.4846 0.0009 0.0005 0.6271 0.0002 -0.0009 -0.4046 -0.0127 0.0007 0.4551 -0.0077 0.0021 0.0200 -0.0002 -0.0136 -0.0040 0.0138 0.0005 -0.0074 -0.0001 0.0080 -0.0023 ( 40.03%) 0.6327* H 29 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0001 -0.0109 0.0071 -0.0077 35. (1.98561) BD ( 1) C 28 - H 30 ( 59.69%) 0.7726* C 28 s( 22.67%)p 3.41( 77.24%)d 0.00( 0.09%) 0.0001 -0.4761 0.0007 0.0004 0.2995 -0.0012 0.0006 0.7993 -0.0013 0.0010 -0.2089 -0.0146 0.0006 -0.0138 -0.0019 0.0066 -0.0010 0.0174 -0.0022 0.0164 0.0019 0.0091 0.0030 ( 40.31%) 0.6349* H 30 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0004 -0.0052 -0.0140 0.0037 36. (1.98826) BD ( 1) C 28 - H 31 ( 59.70%) 0.7727* C 28 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.09%) 0.0000 0.4820 -0.0014 -0.0006 0.6875 0.0086 0.0002 -0.1092 0.0078 -0.0014 -0.5310 0.0122 -0.0014 -0.0032 -0.0014 -0.0231 -0.0028 -0.0001 0.0021 0.0173 0.0002 -0.0037 0.0028 ( 40.30%) 0.6348* H 31 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0006 -0.0122 0.0020 0.0104 37. (1.96930) BD ( 1) C 32 - C 33 ( 49.66%) 0.7047* C 32 s( 36.80%)p 1.72( 63.12%)d 0.00( 0.08%) 0.0000 0.6064 0.0170 0.0005 -0.3250 -0.0128 0.0001 -0.7045 -0.0062 -0.0018 0.1706 0.0024 0.0011 0.0073 0.0069 0.0069 -0.0062 -0.0179 -0.0016 -0.0124 -0.0065 -0.0073 -0.0045 ( 50.34%) 0.7095* C 33 s( 35.48%)p 1.82( 64.47%)d 0.00( 0.06%) 0.0000 0.5955 0.0094 -0.0006 0.2787 -0.0128 0.0011 0.7168 0.0041 0.0015 -0.2303 -0.0029 0.0000 0.0137 0.0005 0.0029 -0.0083 -0.0089 -0.0016 -0.0086 -0.0073 -0.0100 -0.0003 38. (1.65311) BD ( 2) C 32 - C 33 ( 52.42%) 0.7240* C 32 s( 0.01%)p99.99( 99.97%)d 1.37( 0.02%) -0.0001 -0.0008 0.0105 -0.0001 -0.5464 -0.0184 -0.0014 0.4263 0.0110 0.0008 0.7201 0.0199 0.0016 0.0038 0.0038 -0.0023 -0.0030 -0.0028 -0.0043 0.0049 0.0034 0.0018 0.0066 ( 47.58%) 0.6898* C 33 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 0.0008 0.0071 0.0001 -0.5311 -0.0039 0.0001 0.4384 0.0128 0.0005 0.7247 0.0089 0.0004 -0.0015 -0.0010 0.0085 0.0009 0.0074 0.0040 -0.0096 -0.0032 0.0006 -0.0007 39. (1.96816) BD ( 1) C 32 - C 40 ( 49.95%) 0.7068* C 32 s( 35.81%)p 1.79( 64.09%)d 0.00( 0.10%) 0.0000 0.5982 0.0147 0.0007 0.6669 0.0090 0.0015 0.2890 0.0049 -0.0002 0.3353 0.0095 0.0007 0.0073 0.0057 0.0247 0.0038 -0.0100 0.0081 0.0059 0.0076 -0.0047 -0.0018 ( 50.05%) 0.7075* C 40 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 0.0118 -0.0005 -0.6687 -0.0017 -0.0018 -0.2345 0.0156 -0.0011 -0.3785 -0.0036 -0.0007 0.0137 -0.0005 0.0148 0.0027 0.0005 0.0068 0.0051 0.0084 -0.0070 0.0018 40. (1.96396) BD ( 1) C 33 - C 34 ( 50.56%) 0.7111* C 33 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) -0.0002 0.5755 0.0060 0.0012 0.3906 -0.0027 0.0001 -0.4509 -0.0117 -0.0010 0.5585 0.0055 0.0012 -0.0036 -0.0100 0.0194 -0.0023 -0.0151 -0.0033 0.0011 -0.0024 0.0014 0.0054 ( 49.44%) 0.7031* C 34 s( 36.61%)p 1.73( 63.32%)d 0.00( 0.08%) 0.0002 0.6050 0.0048 -0.0006 -0.3921 -0.0135 0.0009 0.4313 -0.0129 0.0009 -0.5414 0.0001 0.0006 -0.0021 -0.0080 0.0159 0.0007 -0.0201 -0.0018 -0.0051 0.0002 -0.0007 0.0046 41. (1.96610) BD ( 1) C 33 - C 41 ( 50.05%) 0.7074* C 33 s( 31.33%)p 2.19( 68.63%)d 0.00( 0.04%) 0.0001 0.5596 -0.0105 -0.0005 -0.6976 0.0230 0.0009 -0.2997 0.0071 0.0003 -0.3306 0.0085 -0.0007 0.0118 0.0006 0.0081 0.0012 -0.0024 0.0080 0.0041 0.0061 -0.0078 0.0009 ( 49.95%) 0.7068* C 41 s( 28.09%)p 2.56( 71.85%)d 0.00( 0.06%) 0.0003 0.5300 0.0006 0.0009 0.7292 -0.0040 0.0001 0.2962 -0.0033 -0.0006 0.3145 -0.0036 0.0007 0.0143 0.0006 0.0132 0.0016 0.0054 0.0016 0.0123 0.0015 -0.0072 -0.0012 42. (1.97691) BD ( 1) C 34 - H 35 ( 60.11%) 0.7753* C 34 s( 27.30%)p 2.66( 72.65%)d 0.00( 0.05%) 0.0005 -0.5221 0.0215 0.0005 0.3264 -0.0131 -0.0017 0.7568 -0.0068 -0.0054 -0.2165 -0.0054 0.0021 -0.0135 -0.0027 -0.0005 0.0059 0.0094 0.0005 0.0102 0.0050 0.0095 0.0016 ( 39.89%) 0.6316* H 35 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 -0.0013 -0.0058 -0.0135 0.0037 43. (1.97664) BD ( 1) C 34 - C 36 ( 50.29%) 0.7091* C 34 s( 35.96%)p 1.78( 63.96%)d 0.00( 0.08%) 0.0001 0.5993 0.0195 0.0012 0.6793 0.0101 0.0009 0.2222 -0.0336 0.0008 0.3561 0.0282 -0.0003 0.0177 -0.0006 0.0164 0.0019 -0.0021 0.0066 0.0066 0.0070 -0.0102 0.0010 ( 49.71%) 0.7051* C 36 s( 36.03%)p 1.77( 63.88%)d 0.00( 0.08%) 0.0001 0.6002 0.0120 0.0003 -0.6759 0.0061 -0.0002 -0.2796 0.0387 0.0017 -0.3191 -0.0189 -0.0010 0.0093 0.0022 0.0221 -0.0006 -0.0030 0.0069 0.0112 0.0050 -0.0059 -0.0001 44. (1.66790) BD ( 2) C 34 - C 36 ( 50.75%) 0.7124* C 34 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 0.0010 0.0007 0.0001 -0.5262 0.0025 -0.0040 0.4364 0.0001 0.0033 0.7297 -0.0004 0.0041 -0.0020 0.0016 0.0066 0.0023 0.0067 0.0028 -0.0088 -0.0039 -0.0002 0.0035 ( 49.25%) 0.7018* C 36 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 0.0000 0.0003 -0.5247 -0.0021 -0.0045 0.4310 0.0011 0.0033 0.7339 0.0029 0.0060 -0.0053 -0.0022 -0.0033 -0.0017 -0.0023 -0.0020 0.0051 0.0028 -0.0117 -0.0038 45. (1.97923) BD ( 1) C 36 - H 37 ( 60.14%) 0.7755* C 36 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) -0.0004 0.5259 -0.0211 -0.0004 0.3983 0.0065 -0.0032 -0.4874 -0.0083 0.0040 0.5710 0.0099 -0.0048 -0.0082 -0.0057 0.0134 0.0004 -0.0156 -0.0020 -0.0023 -0.0002 0.0024 0.0030 ( 39.86%) 0.6314* H 37 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0003 0.0013 -0.0075 0.0091 -0.0105 46. (1.97697) BD ( 1) C 36 - C 38 ( 49.78%) 0.7055* C 36 s( 36.12%)p 1.77( 63.80%)d 0.00( 0.08%) 0.0001 0.6009 0.0123 0.0002 0.3276 -0.0358 -0.0014 0.7046 -0.0025 0.0002 -0.1797 -0.0252 -0.0012 0.0120 0.0031 0.0044 -0.0069 -0.0167 0.0020 -0.0140 -0.0038 -0.0096 -0.0017 ( 50.22%) 0.7087* C 38 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) 0.0001 0.5989 0.0195 0.0012 -0.2639 0.0296 -0.0013 -0.7234 -0.0143 -0.0009 0.2123 0.0316 -0.0002 0.0190 0.0012 0.0061 -0.0074 -0.0095 -0.0012 -0.0089 -0.0063 -0.0128 -0.0010 47. (1.97639) BD ( 1) C 38 - H 39 ( 60.20%) 0.7759* C 38 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) -0.0005 0.5217 -0.0210 -0.0004 0.7174 -0.0068 -0.0047 0.2778 -0.0140 -0.0011 0.3669 0.0017 -0.0030 0.0115 0.0017 0.0146 0.0017 0.0018 0.0056 0.0091 0.0057 -0.0065 0.0000 ( 39.80%) 0.6308* H 39 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 0.0014 -0.0126 -0.0053 -0.0058 48. (1.96640) BD ( 1) C 38 - C 40 ( 49.66%) 0.7047* C 38 s( 36.68%)p 1.72( 63.24%)d 0.00( 0.08%) 0.0001 0.6056 0.0044 -0.0007 -0.3586 0.0123 -0.0010 0.4797 0.0126 -0.0009 -0.5228 0.0036 -0.0003 -0.0036 -0.0078 0.0204 -0.0003 -0.0166 -0.0029 -0.0003 -0.0007 -0.0008 0.0039 ( 50.34%) 0.7095* C 40 s( 33.09%)p 2.02( 66.84%)d 0.00( 0.08%) -0.0001 0.5752 0.0049 0.0010 0.3739 0.0094 0.0012 -0.4832 0.0032 -0.0005 0.5430 0.0080 0.0009 -0.0042 -0.0104 0.0142 0.0014 -0.0190 -0.0027 -0.0070 0.0019 -0.0021 0.0062 49. (1.65220) BD ( 2) C 38 - C 40 ( 51.38%) 0.7168* C 38 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0028 0.0026 0.0004 -0.5345 -0.0018 -0.0035 0.4095 -0.0002 0.0019 0.7391 -0.0011 0.0042 -0.0072 -0.0011 -0.0026 -0.0006 -0.0021 -0.0001 0.0045 0.0013 -0.0146 -0.0019 ( 48.62%) 0.6973* C 40 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0049 0.0044 0.0004 -0.5505 -0.0069 -0.0002 0.4018 0.0000 -0.0008 0.7315 0.0043 -0.0001 0.0096 0.0024 -0.0026 -0.0002 -0.0072 -0.0007 0.0055 -0.0004 0.0095 0.0058 50. (1.96624) BD ( 1) C 40 - C 51 ( 50.56%) 0.7111* C 40 s( 31.47%)p 2.18( 68.49%)d 0.00( 0.04%) 0.0000 0.5608 -0.0120 -0.0005 0.3304 -0.0155 -0.0007 0.7407 -0.0229 -0.0004 -0.1621 0.0048 -0.0002 0.0122 0.0027 0.0062 -0.0080 -0.0049 0.0006 -0.0035 -0.0060 -0.0072 -0.0025 ( 49.44%) 0.7031* C 51 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) 0.0003 0.5226 0.0026 0.0006 -0.3537 -0.0032 0.0005 -0.7619 0.0051 0.0000 0.1436 0.0004 0.0007 0.0170 0.0014 -0.0033 -0.0026 -0.0064 -0.0004 -0.0135 -0.0022 -0.0114 0.0004 51. (1.93769) BD ( 1) C 41 - H 42 ( 59.77%) 0.7731* C 41 s( 20.27%)p 3.93( 79.67%)d 0.00( 0.07%) 0.0000 -0.4501 0.0101 0.0012 0.1561 0.0056 -0.0015 -0.4067 0.0135 0.0002 0.7789 -0.0050 -0.0008 0.0023 -0.0011 -0.0046 0.0007 0.0182 0.0006 0.0057 0.0014 -0.0160 0.0000 ( 40.23%) 0.6343* H 42 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0054 -0.0031 -0.0011 0.0058 -0.0121 52. (1.96735) BD ( 1) C 41 - C 43 ( 51.11%) 0.7149* C 41 s( 25.75%)p 2.88( 74.21%)d 0.00( 0.04%) 0.0001 0.5074 0.0056 0.0003 -0.6644 -0.0111 -0.0009 0.1774 0.0030 0.0007 0.5188 -0.0033 0.0030 -0.0064 0.0019 -0.0159 0.0003 0.0047 0.0013 0.0089 -0.0003 0.0024 0.0006 ( 48.89%) 0.6992* C 43 s( 30.28%)p 2.30( 69.66%)d 0.00( 0.06%) 0.0006 0.5502 0.0089 0.0017 0.6420 -0.0017 -0.0015 -0.1796 -0.0033 0.0011 -0.5021 -0.0013 -0.0030 -0.0084 0.0005 -0.0189 -0.0011 0.0061 -0.0001 0.0122 -0.0002 0.0003 0.0006 53. (1.97540) BD ( 1) C 41 - C 47 ( 50.85%) 0.7131* C 41 s( 25.88%)p 2.86( 74.09%)d 0.00( 0.03%) 0.0002 0.5086 0.0082 0.0001 0.0410 -0.0043 0.0006 -0.8454 -0.0027 -0.0021 -0.1559 -0.0142 0.0000 -0.0033 -0.0002 0.0006 0.0004 0.0050 -0.0011 -0.0151 0.0025 -0.0064 0.0007 ( 49.15%) 0.7011* C 47 s( 30.65%)p 2.26( 69.27%)d 0.00( 0.08%) 0.0005 0.5536 0.0039 0.0017 -0.0121 0.0061 -0.0004 0.8104 -0.0007 -0.0024 0.1891 0.0059 -0.0026 -0.0015 0.0004 0.0007 -0.0008 0.0119 -0.0010 -0.0220 0.0005 -0.0113 0.0001 54. (1.98465) BD ( 1) C 43 - H 44 ( 60.08%) 0.7751* C 43 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.08%) -0.0001 0.4770 -0.0019 -0.0006 0.1196 -0.0116 0.0006 -0.3457 0.0070 -0.0018 0.7985 0.0036 0.0055 -0.0053 0.0019 0.0106 -0.0019 -0.0197 -0.0002 -0.0036 -0.0007 0.0163 0.0047 ( 39.92%) 0.6318* H 44 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0005 -0.0030 0.0056 -0.0150 55. (1.98328) BD ( 1) C 43 - H 45 ( 59.95%) 0.7743* C 43 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.10%) 0.0001 -0.4832 0.0017 0.0005 0.7501 0.0047 -0.0025 0.3214 -0.0029 -0.0021 0.3153 -0.0122 0.0002 -0.0172 -0.0005 -0.0178 -0.0012 -0.0095 0.0017 -0.0144 -0.0003 0.0054 0.0027 ( 40.05%) 0.6328* H 45 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0012 -0.0005 -0.0111 -0.0030 -0.0023 56. (1.98442) BD ( 1) C 43 - H 46 ( 60.73%) 0.7793* C 43 s( 23.60%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 0.4858 -0.0032 -0.0004 -0.0980 -0.0069 -0.0004 0.8624 -0.0041 -0.0027 0.0979 0.0097 -0.0015 -0.0034 -0.0015 -0.0016 0.0019 0.0029 0.0011 -0.0261 -0.0010 -0.0141 -0.0008 ( 39.27%) 0.6266* H 46 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0005 0.0003 0.0029 -0.0117 -0.0024 57. (1.98689) BD ( 1) C 47 - H 48 ( 60.10%) 0.7753* C 47 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.09%) -0.0001 0.4832 -0.0014 -0.0005 0.6899 0.0059 -0.0001 -0.2031 0.0121 -0.0020 -0.4982 -0.0004 -0.0009 -0.0042 -0.0031 -0.0224 -0.0021 0.0010 0.0036 0.0189 -0.0004 0.0020 -0.0015 ( 39.90%) 0.6316* H 48 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0002 -0.0117 0.0029 0.0091 58. (1.98468) BD ( 1) C 47 - H 49 ( 59.84%) 0.7736* C 47 s( 22.88%)p 3.37( 77.02%)d 0.00( 0.10%) -0.0001 0.4784 -0.0010 -0.0005 -0.7220 -0.0076 0.0002 -0.2343 0.0115 -0.0018 -0.4402 -0.0006 -0.0015 0.0064 0.0029 0.0210 0.0016 0.0019 0.0030 0.0219 -0.0018 -0.0033 -0.0002 ( 40.16%) 0.6337* H 49 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 0.0002 0.0114 0.0034 0.0065 59. (1.98697) BD ( 1) C 47 - H 50 ( 59.78%) 0.7732* C 47 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 0.4803 -0.0004 -0.0006 0.0389 -0.0009 -0.0009 -0.4956 0.0145 -0.0017 0.7218 0.0080 0.0000 -0.0007 -0.0001 0.0020 0.0001 -0.0215 -0.0039 -0.0035 -0.0025 0.0198 -0.0007 ( 40.22%) 0.6342* H 50 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0005 -0.0008 0.0096 -0.0126 60. (1.95712) BD ( 1) C 51 - H 52 ( 61.02%) 0.7812* C 51 s( 21.53%)p 3.64( 78.39%)d 0.00( 0.08%) -0.0002 0.4637 -0.0166 -0.0007 -0.5331 0.0162 -0.0001 0.4648 0.0020 -0.0007 -0.5321 0.0136 0.0004 -0.0148 -0.0015 0.0194 0.0041 -0.0136 -0.0010 0.0048 0.0015 0.0009 0.0003 ( 38.98%) 0.6243* H 52 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0007 0.0014 0.0089 -0.0061 0.0081 61. (1.96962) BD ( 1) C 51 - C 53 ( 50.98%) 0.7140* C 51 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.04%) 0.0002 0.5063 0.0080 0.0000 0.7622 0.0032 0.0026 -0.0810 0.0122 -0.0008 -0.3940 -0.0153 -0.0006 -0.0052 0.0007 -0.0128 0.0023 0.0028 0.0023 0.0133 -0.0006 -0.0036 -0.0016 ( 49.02%) 0.7002* C 53 s( 30.20%)p 2.31( 69.73%)d 0.00( 0.06%) 0.0006 0.5496 0.0050 0.0015 -0.7319 -0.0015 -0.0004 0.0768 -0.0096 -0.0001 0.3944 -0.0021 -0.0040 -0.0021 -0.0007 -0.0187 0.0001 0.0007 0.0008 0.0161 0.0001 -0.0042 0.0000 62. (1.97135) BD ( 1) C 51 - C 57 ( 50.77%) 0.7125* C 51 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0002 0.5050 0.0091 0.0001 0.0911 -0.0092 -0.0001 0.4426 0.0213 0.0007 0.7347 -0.0024 0.0020 0.0010 0.0020 0.0029 -0.0010 0.0121 -0.0031 -0.0048 0.0001 0.0126 -0.0006 ( 49.23%) 0.7017* C 57 s( 30.79%)p 2.25( 69.13%)d 0.00( 0.07%) 0.0006 0.5549 0.0056 0.0016 -0.0744 0.0008 -0.0009 -0.4487 -0.0105 0.0030 -0.6959 0.0037 0.0013 0.0022 -0.0001 0.0020 0.0004 0.0212 -0.0013 -0.0080 0.0015 0.0142 -0.0007 63. (1.98759) BD ( 1) C 53 - H 54 ( 59.48%) 0.7712* C 53 s( 22.94%)p 3.35( 76.97%)d 0.00( 0.09%) 0.0000 0.4790 -0.0025 -0.0006 0.5777 -0.0110 0.0040 -0.4406 -0.0005 -0.0018 0.4914 0.0124 0.0010 -0.0135 -0.0031 0.0199 0.0011 -0.0174 0.0005 0.0000 0.0026 0.0037 -0.0026 ( 40.52%) 0.6366* H 54 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 -0.0103 0.0082 -0.0083 64. (1.98519) BD ( 1) C 53 - H 55 ( 59.66%) 0.7724* C 53 s( 22.63%)p 3.41( 77.28%)d 0.00( 0.09%) -0.0001 0.4757 0.0016 -0.0005 0.3494 -0.0084 0.0021 0.7890 0.0082 0.0022 -0.1670 0.0071 -0.0007 0.0131 0.0042 -0.0004 -0.0012 -0.0064 -0.0017 -0.0217 0.0014 -0.0138 -0.0001 ( 40.34%) 0.6352* H 55 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0004 -0.0066 -0.0140 0.0032 65. (1.98653) BD ( 1) C 53 - H 56 ( 60.69%) 0.7790* C 53 s( 24.18%)p 3.13( 75.73%)d 0.00( 0.09%) 0.0001 -0.4917 0.0028 0.0003 0.0834 0.0175 0.0011 0.4197 0.0041 -0.0023 0.7575 -0.0015 -0.0048 -0.0045 0.0008 -0.0073 0.0003 -0.0223 -0.0004 0.0046 0.0019 -0.0174 -0.0021 ( 39.31%) 0.6270* H 56 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0007 -0.0003 -0.0010 -0.0052 -0.0110 66. (1.98739) BD ( 1) C 57 - H 58 ( 59.99%) 0.7745* C 57 s( 23.24%)p 3.30( 76.67%)d 0.00( 0.09%) 0.0001 -0.4821 0.0015 0.0005 0.7717 0.0083 0.0007 -0.1018 0.0084 -0.0008 -0.4008 0.0079 -0.0011 0.0026 0.0016 0.0164 0.0040 0.0012 -0.0018 -0.0222 0.0006 0.0098 -0.0017 ( 40.01%) 0.6325* H 58 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0002 -0.0136 0.0015 0.0064 67. (1.98572) BD ( 1) C 57 - H 59 ( 59.68%) 0.7725* C 57 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) -0.0001 0.4769 -0.0003 -0.0004 0.3148 0.0034 0.0000 0.8019 -0.0019 0.0005 -0.1709 -0.0139 0.0009 0.0161 0.0011 -0.0062 0.0010 -0.0153 0.0023 -0.0154 -0.0020 -0.0103 -0.0030 ( 40.32%) 0.6350* H 59 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0003 -0.0058 -0.0143 0.0034 68. (1.98804) BD ( 1) C 57 - H 60 ( 59.52%) 0.7715* C 57 s( 23.18%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 0.4814 -0.0027 -0.0006 0.5465 0.0020 0.0010 -0.3795 -0.0114 0.0010 0.5696 -0.0131 0.0014 -0.0162 0.0004 0.0178 0.0032 -0.0165 -0.0004 0.0040 0.0012 -0.0019 0.0033 ( 40.48%) 0.6363* H 60 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0005 -0.0095 0.0067 -0.0108 69. (1.95609) BD ( 1) P 61 - C 62 ( 37.69%) 0.6139* P 61 s( 19.33%)p 4.13( 79.81%)d 0.04( 0.85%) 0.0000 0.0003 0.4386 0.0307 0.0003 0.0000 -0.0002 -0.7798 -0.0270 -0.0054 0.0005 -0.0002 -0.2753 -0.0130 -0.0023 0.0000 -0.0001 -0.3348 -0.0341 -0.0044 -0.0001 0.0438 0.0028 0.0596 0.0061 0.0115 -0.0021 0.0480 0.0001 -0.0238 -0.0033 ( 62.31%) 0.7894* C 62 s( 27.64%)p 2.61( 72.20%)d 0.01( 0.15%) 0.0000 0.5253 -0.0221 -0.0014 0.7195 -0.0389 -0.0010 0.2357 -0.0115 0.0005 0.3830 -0.0231 -0.0007 0.0139 0.0017 0.0273 -0.0022 0.0107 -0.0004 0.0181 0.0022 -0.0103 0.0044 70. (1.95545) BD ( 1) P 61 - C 91 ( 39.24%) 0.6265* P 61 s( 20.87%)p 3.76( 78.47%)d 0.03( 0.67%) 0.0000 0.0004 0.4555 0.0337 -0.0004 0.0000 0.0000 -0.2151 0.0216 0.0013 0.0008 0.0000 0.3790 0.0049 0.0006 -0.0002 0.0002 0.7692 0.0509 0.0061 -0.0002 -0.0186 -0.0015 -0.0300 -0.0035 0.0472 0.0031 -0.0187 -0.0042 0.0530 0.0034 ( 60.76%) 0.7795* C 91 s( 26.66%)p 2.74( 73.19%)d 0.01( 0.15%) 0.0001 0.5161 -0.0166 -0.0015 0.2517 -0.0090 -0.0008 -0.4117 0.0213 0.0007 -0.7050 0.0382 0.0008 -0.0024 -0.0045 -0.0167 0.0033 0.0255 0.0006 -0.0055 0.0017 0.0214 0.0014 71. (1.96812) BD ( 1) C 62 - C 63 ( 50.07%) 0.7076* C 62 s( 36.05%)p 1.77( 63.85%)d 0.00( 0.09%) 0.0000 0.6003 0.0149 0.0008 -0.5192 -0.0037 -0.0015 0.5727 0.0113 -0.0001 -0.2019 -0.0091 -0.0002 -0.0090 -0.0118 0.0197 0.0001 0.0000 -0.0055 0.0047 -0.0009 -0.0167 -0.0021 ( 49.93%) 0.7066* C 63 s( 35.08%)p 1.85( 64.86%)d 0.00( 0.06%) 0.0000 0.5922 0.0113 -0.0006 0.5533 0.0118 0.0013 -0.5388 0.0125 -0.0019 0.2277 -0.0013 0.0003 -0.0125 -0.0093 0.0095 -0.0010 -0.0042 -0.0049 -0.0056 0.0043 -0.0122 0.0021 72. (1.96829) BD ( 1) C 62 - C 70 ( 50.01%) 0.7072* C 62 s( 36.08%)p 1.77( 63.83%)d 0.00( 0.09%) -0.0001 0.6005 0.0157 0.0005 -0.1199 0.0034 -0.0015 -0.7808 -0.0118 -0.0007 -0.1188 -0.0047 -0.0009 0.0097 0.0035 0.0138 -0.0031 0.0071 0.0032 -0.0076 -0.0112 -0.0172 -0.0030 ( 49.99%) 0.7070* C 70 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 0.5948 0.0110 -0.0005 0.1838 0.0149 0.0001 0.7677 -0.0046 0.0022 0.1485 -0.0007 0.0001 0.0014 0.0074 0.0050 -0.0043 0.0038 0.0035 -0.0147 -0.0064 -0.0134 0.0014 73. (1.65662) BD ( 2) C 62 - C 70 ( 54.19%) 0.7361* C 62 s( 0.02%)p99.99( 99.97%)d 0.96( 0.02%) 0.0001 -0.0100 -0.0086 0.0000 -0.4430 -0.0073 -0.0011 -0.0758 -0.0009 -0.0002 0.8928 0.0214 0.0011 0.0036 0.0036 0.0019 -0.0036 -0.0057 -0.0065 -0.0013 0.0021 0.0034 -0.0058 ( 45.81%) 0.6768* C 70 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 -0.0042 -0.0002 -0.4417 -0.0072 0.0003 -0.0664 -0.0070 -0.0005 0.8944 0.0152 0.0003 -0.0056 -0.0029 -0.0044 0.0008 0.0132 0.0058 0.0025 0.0002 0.0001 0.0003 74. (1.96677) BD ( 1) C 63 - C 64 ( 50.39%) 0.7099* C 63 s( 33.10%)p 2.02( 66.82%)d 0.00( 0.08%) -0.0002 0.5753 0.0047 0.0011 -0.7055 -0.0086 -0.0015 -0.2350 0.0094 0.0003 -0.3393 -0.0074 -0.0004 0.0111 0.0039 0.0159 0.0024 0.0061 0.0007 0.0060 0.0106 -0.0128 0.0046 ( 49.61%) 0.7043* C 64 s( 36.71%)p 1.72( 63.22%)d 0.00( 0.08%) 0.0001 0.6058 0.0047 -0.0008 0.6796 -0.0059 0.0005 0.2473 0.0183 -0.0012 0.3297 -0.0028 0.0002 0.0038 0.0052 0.0199 0.0010 0.0033 0.0014 0.0104 0.0066 -0.0136 0.0033 75. (1.64697) BD ( 2) C 63 - C 64 ( 48.25%) 0.6946* C 63 s( 0.01%)p99.99( 99.96%)d 2.68( 0.03%) -0.0001 -0.0097 -0.0052 -0.0004 -0.4220 -0.0030 0.0002 -0.0622 0.0032 0.0005 0.9042 0.0044 -0.0005 0.0071 0.0003 -0.0078 -0.0036 -0.0105 -0.0009 0.0045 0.0017 -0.0064 -0.0049 ( 51.75%) 0.7194* C 64 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0020 -0.0025 -0.0004 -0.4152 -0.0018 -0.0025 -0.0724 0.0000 0.0004 0.9066 -0.0007 0.0057 -0.0003 0.0003 0.0110 0.0016 -0.0032 -0.0006 -0.0065 -0.0011 0.0115 0.0012 76. (1.96625) BD ( 1) C 63 - C 71 ( 50.60%) 0.7113* C 63 s( 31.74%)p 2.15( 68.22%)d 0.00( 0.04%) 0.0001 0.5633 -0.0106 -0.0004 0.1316 -0.0001 0.0004 0.8056 -0.0269 -0.0003 0.1230 -0.0063 0.0002 -0.0025 0.0049 0.0062 -0.0055 0.0027 0.0019 -0.0092 -0.0075 -0.0102 0.0008 ( 49.40%) 0.7029* C 71 s( 27.49%)p 2.64( 72.44%)d 0.00( 0.07%) 0.0003 0.5243 0.0028 0.0007 -0.1312 0.0054 -0.0005 -0.8315 0.0045 0.0002 -0.1251 -0.0032 -0.0007 0.0065 0.0020 0.0013 -0.0002 0.0063 0.0010 -0.0218 -0.0032 -0.0121 0.0010 77. (1.97692) BD ( 1) C 64 - H 65 ( 60.28%) 0.7764* C 64 s( 27.39%)p 2.65( 72.56%)d 0.00( 0.05%) 0.0004 -0.5229 0.0211 0.0004 0.5749 0.0009 -0.0044 -0.5895 0.0150 0.0035 0.2174 0.0009 -0.0019 0.0153 0.0072 -0.0084 0.0013 0.0048 0.0036 0.0020 -0.0011 0.0116 -0.0009 ( 39.72%) 0.6302* H 65 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0014 -0.0098 0.0108 -0.0035 78. (1.97707) BD ( 1) C 64 - C 66 ( 50.23%) 0.7087* C 64 s( 35.77%)p 1.79( 64.15%)d 0.00( 0.08%) 0.0001 0.5977 0.0195 0.0011 -0.1845 -0.0410 0.0007 -0.7641 0.0016 -0.0012 -0.1469 -0.0198 0.0000 -0.0003 0.0058 0.0077 -0.0042 0.0043 0.0030 -0.0182 -0.0059 -0.0180 0.0017 ( 49.77%) 0.7055* C 66 s( 36.11%)p 1.77( 63.81%)d 0.00( 0.08%) 0.0001 0.6008 0.0121 0.0003 0.1177 0.0362 0.0019 0.7784 -0.0190 -0.0004 0.1281 0.0155 0.0009 0.0097 0.0019 0.0098 -0.0053 0.0089 0.0009 -0.0142 -0.0066 -0.0160 0.0016 79. (1.97952) BD ( 1) C 66 - H 67 ( 60.19%) 0.7758* C 66 s( 27.63%)p 2.62( 72.32%)d 0.00( 0.06%) 0.0004 -0.5252 0.0211 0.0005 0.7329 0.0127 -0.0057 0.2343 0.0043 -0.0018 0.3619 0.0064 -0.0030 -0.0083 -0.0034 -0.0152 -0.0011 -0.0046 -0.0008 -0.0114 -0.0052 0.0074 -0.0024 ( 39.81%) 0.6310* H 67 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0003 -0.0012 -0.0137 -0.0044 -0.0067 80. (1.97719) BD ( 1) C 66 - C 68 ( 49.73%) 0.7052* C 66 s( 36.13%)p 1.77( 63.79%)d 0.00( 0.08%) 0.0001 0.6009 0.0121 0.0003 0.5221 0.0194 0.0014 -0.5738 0.0366 0.0014 0.1849 0.0129 0.0007 -0.0156 -0.0070 0.0150 -0.0033 -0.0045 -0.0037 0.0031 -0.0005 -0.0151 0.0020 ( 50.27%) 0.7090* C 68 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) 0.0001 0.5989 0.0197 0.0012 -0.5585 -0.0328 -0.0003 0.5283 -0.0251 0.0013 -0.2170 -0.0180 0.0003 -0.0155 -0.0077 0.0111 -0.0016 -0.0030 -0.0045 -0.0080 0.0034 -0.0173 0.0022 81. (1.66174) BD ( 2) C 66 - C 68 ( 48.93%) 0.6995* C 66 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0016 -0.0002 -0.0001 -0.4176 -0.0010 -0.0034 -0.0869 0.0001 -0.0007 0.9043 0.0027 0.0072 0.0007 0.0007 0.0096 0.0030 -0.0039 -0.0029 -0.0055 -0.0024 0.0093 0.0027 ( 51.07%) 0.7146* C 68 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 0.0007 -0.0008 -0.0001 -0.4260 0.0006 -0.0031 -0.0812 -0.0007 -0.0008 0.9009 -0.0006 0.0053 -0.0057 -0.0013 -0.0020 -0.0032 0.0120 0.0038 0.0015 0.0024 0.0012 -0.0025 82. (1.97682) BD ( 1) C 68 - H 69 ( 60.18%) 0.7757* C 68 s( 27.25%)p 2.67( 72.69%)d 0.00( 0.05%) 0.0005 -0.5216 0.0219 0.0004 0.1611 0.0090 -0.0019 0.8234 -0.0129 -0.0053 0.1507 0.0035 -0.0015 -0.0048 -0.0038 -0.0044 0.0036 -0.0054 -0.0022 0.0156 0.0062 0.0125 -0.0005 ( 39.82%) 0.6311* H 69 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0014 -0.0024 -0.0145 -0.0025 83. (1.96639) BD ( 1) C 68 - C 70 ( 49.59%) 0.7042* C 68 s( 36.70%)p 1.72( 63.22%)d 0.00( 0.08%) 0.0002 0.6058 0.0052 -0.0007 0.6924 0.0046 -0.0005 0.1851 -0.0177 0.0013 0.3437 -0.0013 -0.0004 0.0090 0.0038 0.0198 0.0011 0.0069 0.0005 0.0063 0.0074 -0.0132 0.0038 ( 50.41%) 0.7100* C 70 s( 32.88%)p 2.04( 67.04%)d 0.00( 0.08%) -0.0002 0.5734 0.0058 0.0010 -0.7046 -0.0040 -0.0010 -0.2057 -0.0111 -0.0010 -0.3626 -0.0051 -0.0007 0.0021 0.0079 0.0197 0.0009 0.0024 0.0026 0.0108 0.0081 -0.0112 0.0049 84. (1.96674) BD ( 1) C 70 - C 81 ( 50.46%) 0.7104* C 70 s( 31.66%)p 2.16( 68.30%)d 0.00( 0.04%) 0.0001 0.5626 -0.0111 -0.0004 0.5232 -0.0150 -0.0001 -0.6022 0.0213 0.0007 0.2143 -0.0050 0.0005 -0.0074 -0.0084 0.0066 -0.0023 -0.0014 -0.0046 -0.0068 0.0015 -0.0106 0.0019 ( 49.54%) 0.7038* C 81 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.07%) 0.0003 0.5244 0.0019 0.0007 -0.5310 0.0034 -0.0001 0.6316 0.0000 -0.0005 -0.2082 0.0014 0.0000 -0.0213 -0.0026 0.0063 -0.0009 -0.0085 -0.0020 -0.0043 0.0009 -0.0099 0.0010 85. (1.95718) BD ( 1) C 71 - H 72 ( 61.21%) 0.7824* C 71 s( 21.38%)p 3.67( 78.54%)d 0.00( 0.08%) -0.0002 0.4620 -0.0170 -0.0008 0.8403 -0.0154 -0.0004 0.1200 0.0088 -0.0002 0.2539 -0.0094 -0.0003 0.0022 -0.0011 0.0131 0.0023 0.0002 -0.0010 0.0225 0.0028 -0.0108 -0.0018 ( 38.79%) 0.6228* H 72 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0010 -0.0130 -0.0005 -0.0035 86. (1.96817) BD ( 1) C 71 - C 73 ( 51.01%) 0.7142* C 71 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0002 0.5048 0.0078 0.0000 -0.5097 0.0065 -0.0026 0.3043 0.0105 0.0004 0.6261 0.0134 0.0014 -0.0067 -0.0009 -0.0157 -0.0004 0.0068 -0.0029 0.0058 -0.0012 0.0060 -0.0018 ( 48.99%) 0.6999* C 73 s( 30.16%)p 2.31( 69.78%)d 0.00( 0.06%) 0.0006 0.5492 0.0054 0.0015 0.4846 -0.0027 0.0017 -0.2912 -0.0087 -0.0004 -0.6149 0.0034 0.0038 -0.0085 -0.0003 -0.0181 -0.0006 0.0123 -0.0005 0.0032 0.0007 0.0077 0.0001 87. (1.97177) BD ( 1) C 71 - C 77 ( 50.83%) 0.7129* C 71 s( 25.65%)p 2.90( 74.31%)d 0.00( 0.04%) 0.0002 0.5064 0.0100 0.0001 -0.1225 0.0178 -0.0003 0.4479 0.0106 0.0005 -0.7260 -0.0053 -0.0019 -0.0012 -0.0002 0.0054 0.0005 -0.0126 0.0036 -0.0031 -0.0012 0.0116 -0.0008 ( 49.17%) 0.7012* C 77 s( 30.75%)p 2.25( 69.18%)d 0.00( 0.07%) 0.0006 0.5545 0.0058 0.0016 0.0967 -0.0066 0.0015 -0.4454 -0.0077 0.0021 0.6956 -0.0017 -0.0020 -0.0011 -0.0011 0.0035 0.0001 -0.0208 0.0012 -0.0075 0.0010 0.0152 -0.0009 88. (1.98753) BD ( 1) C 73 - H 74 ( 59.54%) 0.7716* C 73 s( 22.92%)p 3.36( 76.99%)d 0.00( 0.09%) 0.0000 -0.4787 0.0025 0.0006 0.8494 -0.0039 0.0045 0.0892 0.0060 -0.0005 0.2003 0.0145 -0.0006 -0.0081 0.0011 -0.0175 0.0022 -0.0025 0.0009 -0.0200 -0.0039 0.0107 0.0021 ( 40.46%) 0.6361* H 74 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0005 -0.0154 -0.0018 -0.0031 89. (1.98505) BD ( 1) C 73 - H 75 ( 59.80%) 0.7733* C 73 s( 22.69%)p 3.40( 77.22%)d 0.00( 0.09%) -0.0001 0.4763 0.0006 -0.0004 0.1468 0.0083 -0.0003 0.8557 0.0031 0.0029 0.1353 -0.0114 0.0010 0.0137 -0.0024 0.0012 0.0010 0.0019 0.0031 -0.0209 -0.0031 -0.0152 -0.0001 ( 40.20%) 0.6340* H 75 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0004 -0.0024 -0.0154 -0.0031 90. (1.98653) BD ( 1) C 73 - H 76 ( 60.63%) 0.7786* C 73 s( 24.19%)p 3.13( 75.72%)d 0.00( 0.09%) -0.0001 0.4918 -0.0022 -0.0003 0.1441 0.0115 0.0002 -0.4169 -0.0126 0.0015 0.7499 -0.0064 -0.0051 -0.0069 0.0019 0.0086 0.0010 -0.0226 -0.0010 -0.0059 -0.0001 0.0154 0.0020 ( 39.37%) 0.6275* H 76 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0007 0.0003 -0.0022 0.0050 -0.0110 91. (1.98788) BD ( 1) C 77 - H 78 ( 60.04%) 0.7749* C 77 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0001 -0.4822 0.0011 0.0005 -0.5131 -0.0058 -0.0008 0.2959 0.0118 -0.0006 0.6447 -0.0062 0.0012 0.0136 -0.0019 0.0200 0.0029 -0.0153 0.0000 -0.0056 -0.0004 -0.0027 -0.0039 ( 39.96%) 0.6321* H 78 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0002 0.0096 -0.0060 -0.0111 92. (1.98509) BD ( 1) C 77 - H 79 ( 59.78%) 0.7732* C 77 s( 22.81%)p 3.38( 77.10%)d 0.00( 0.09%) -0.0001 0.4776 -0.0010 -0.0004 0.2036 0.0014 0.0000 0.8438 -0.0007 0.0003 0.1318 0.0153 -0.0010 0.0121 0.0002 0.0038 -0.0015 0.0149 -0.0031 -0.0194 -0.0027 -0.0111 -0.0028 ( 40.22%) 0.6342* H 79 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0003 -0.0036 -0.0147 -0.0021 93. (1.98773) BD ( 1) C 77 - H 80 ( 59.55%) 0.7717* C 77 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 -0.4811 0.0025 0.0006 0.8276 0.0028 0.0010 0.0281 0.0093 -0.0015 0.2858 -0.0144 0.0012 -0.0051 0.0019 -0.0105 -0.0042 -0.0029 0.0007 -0.0234 -0.0016 0.0138 -0.0009 ( 40.45%) 0.6360* H 80 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 -0.0146 -0.0003 -0.0057 94. (1.96172) BD ( 1) C 81 - H 82 ( 61.59%) 0.7848* C 81 s( 21.65%)p 3.61( 78.26%)d 0.00( 0.08%) -0.0002 0.4651 -0.0156 -0.0007 0.6588 -0.0059 -0.0015 0.3297 -0.0174 0.0008 0.4894 -0.0042 -0.0005 0.0153 0.0022 0.0199 0.0021 0.0116 0.0014 0.0081 -0.0001 -0.0014 -0.0003 ( 38.41%) 0.6197* H 82 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0014 -0.0092 -0.0075 -0.0077 95. (1.97213) BD ( 1) C 81 - C 83 ( 50.82%) 0.7129* C 81 s( 25.50%)p 2.92( 74.46%)d 0.00( 0.04%) 0.0002 0.5049 0.0094 -0.0001 -0.4021 0.0123 -0.0016 -0.6027 -0.0044 -0.0019 0.4683 0.0140 0.0014 0.0117 -0.0020 -0.0094 -0.0007 -0.0112 0.0027 -0.0031 -0.0001 -0.0012 -0.0015 ( 49.18%) 0.7013* C 83 s( 30.42%)p 2.28( 69.51%)d 0.00( 0.07%) 0.0006 0.5515 0.0055 0.0016 0.3618 -0.0081 -0.0001 0.5882 0.0043 -0.0010 -0.4670 -0.0005 0.0029 0.0128 0.0003 -0.0113 0.0004 -0.0188 0.0010 -0.0070 0.0001 -0.0004 -0.0002 96. (1.96899) BD ( 1) C 81 - C 87 ( 51.02%) 0.7143* C 81 s( 25.34%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0002 0.5033 0.0083 0.0000 0.3478 0.0187 0.0002 -0.3577 -0.0043 -0.0005 -0.7049 0.0016 -0.0030 -0.0046 0.0001 -0.0089 0.0027 0.0105 -0.0025 -0.0002 -0.0023 0.0108 -0.0008 ( 48.98%) 0.6999* C 87 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0006 0.5510 0.0055 0.0016 -0.3410 -0.0021 0.0029 0.3438 0.0057 0.0000 0.6790 -0.0041 -0.0011 -0.0093 0.0011 -0.0166 0.0012 0.0151 -0.0004 -0.0001 0.0003 0.0128 -0.0004 97. (1.98648) BD ( 1) C 83 - H 84 ( 60.04%) 0.7749* C 83 s( 23.82%)p 3.20( 76.09%)d 0.00( 0.09%) -0.0001 0.4880 -0.0017 -0.0005 -0.3701 0.0015 -0.0022 0.3376 0.0139 -0.0020 0.7140 -0.0013 0.0016 -0.0111 0.0004 -0.0120 -0.0043 0.0220 -0.0015 -0.0001 -0.0001 0.0129 0.0017 ( 39.96%) 0.6321* H 84 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 0.0001 0.0065 -0.0060 -0.0124 98. (1.98511) BD ( 1) C 83 - H 85 ( 59.84%) 0.7735* C 83 s( 22.63%)p 3.42( 77.28%)d 0.00( 0.09%) -0.0001 0.4757 -0.0005 -0.0004 0.5878 0.0110 -0.0009 -0.5985 0.0051 -0.0010 0.2626 -0.0075 0.0000 -0.0236 -0.0019 0.0103 0.0010 -0.0063 -0.0024 0.0056 -0.0027 -0.0120 -0.0001 ( 40.16%) 0.6337* H 85 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0003 -0.0096 0.0113 -0.0048 99. (1.98825) BD ( 1) C 83 - H 86 ( 59.75%) 0.7730* C 83 s( 23.09%)p 3.33( 76.82%)d 0.00( 0.09%) 0.0000 -0.4805 0.0019 0.0006 0.6208 -0.0042 0.0006 0.4249 -0.0096 0.0015 0.4494 0.0130 -0.0006 -0.0126 -0.0040 -0.0212 -0.0004 -0.0139 -0.0006 -0.0077 -0.0003 -0.0004 0.0022 ( 40.25%) 0.6344* H 86 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0006 -0.0118 -0.0083 -0.0075 100. (1.98747) BD ( 1) C 87 - H 88 ( 59.85%) 0.7736* C 87 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 -0.4810 0.0030 0.0006 0.6101 0.0112 -0.0002 0.3679 -0.0038 0.0013 0.5098 -0.0119 0.0018 -0.0149 -0.0013 -0.0209 -0.0018 -0.0083 -0.0029 -0.0112 0.0011 0.0055 -0.0031 ( 40.15%) 0.6336* H 88 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0005 -0.0110 -0.0062 -0.0100 101. (1.98497) BD ( 1) C 87 - H 89 ( 59.74%) 0.7729* C 87 s( 22.68%)p 3.40( 77.23%)d 0.00( 0.09%) -0.0001 0.4763 -0.0001 -0.0005 0.5715 -0.0013 0.0006 -0.6300 0.0012 -0.0009 0.2202 0.0144 -0.0009 -0.0205 -0.0031 0.0132 -0.0016 -0.0145 0.0018 -0.0016 -0.0006 -0.0087 -0.0030 ( 40.26%) 0.6345* H 89 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0003 -0.0103 0.0112 -0.0033 102. (1.98089) BD ( 1) C 87 - H 90 ( 60.19%) 0.7758* C 87 s( 23.77%)p 3.20( 76.14%)d 0.00( 0.09%) 0.0000 0.4876 -0.0006 -0.0005 0.4287 -0.0041 -0.0013 0.5902 0.0137 -0.0010 -0.4786 0.0071 -0.0024 0.0193 -0.0001 -0.0085 -0.0032 -0.0183 -0.0021 -0.0075 -0.0001 -0.0066 0.0021 ( 39.81%) 0.6310* H 90 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0004 0.0000 -0.0082 -0.0107 0.0092 103. (1.96873) BD ( 1) C 91 - C 92 ( 50.15%) 0.7082* C 91 s( 36.65%)p 1.73( 63.26%)d 0.00( 0.09%) -0.0001 0.6052 0.0130 0.0007 0.2843 0.0100 -0.0002 0.7334 0.0085 0.0009 0.1172 0.0041 0.0012 0.0094 0.0060 -0.0105 0.0050 0.0150 0.0015 -0.0168 -0.0069 0.0006 -0.0081 ( 49.85%) 0.7060* C 92 s( 35.31%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 0.5941 0.0118 -0.0005 -0.2366 0.0151 -0.0007 -0.7476 0.0002 -0.0017 -0.1765 -0.0092 -0.0001 0.0138 -0.0002 -0.0049 0.0082 0.0046 0.0033 -0.0122 -0.0055 -0.0074 -0.0048 104. (1.65405) BD ( 2) C 91 - C 92 ( 54.84%) 0.7405* C 91 s( 0.02%)p99.99( 99.96%)d 0.97( 0.02%) 0.0001 0.0106 0.0084 -0.0001 0.7678 0.0170 0.0014 -0.3882 -0.0036 -0.0001 0.5088 0.0137 0.0009 0.0042 0.0055 -0.0035 0.0049 0.0038 0.0028 0.0041 0.0034 -0.0035 0.0056 ( 45.16%) 0.6720* C 92 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0017 0.0021 0.0001 0.7519 0.0154 0.0001 -0.3680 -0.0111 -0.0003 0.5463 0.0097 0.0001 -0.0053 -0.0045 -0.0028 -0.0011 -0.0072 -0.0029 -0.0120 -0.0037 0.0043 -0.0007 105. (1.96884) BD ( 1) C 91 - C 99 ( 50.16%) 0.7082* C 91 s( 36.43%)p 1.74( 63.48%)d 0.00( 0.09%) 0.0000 -0.6034 -0.0130 -0.0006 0.5152 0.0016 0.0010 0.3753 0.0092 -0.0004 -0.4779 -0.0102 -0.0013 -0.0113 -0.0050 0.0221 0.0063 -0.0058 0.0099 0.0010 -0.0042 -0.0088 0.0007 ( 49.84%) 0.7060* C 99 s( 35.13%)p 1.85( 64.82%)d 0.00( 0.06%) 0.0000 -0.5926 -0.0103 0.0004 -0.5097 -0.0030 -0.0011 -0.3275 0.0160 -0.0013 0.5300 0.0042 0.0009 -0.0131 -0.0002 0.0151 0.0037 0.0058 0.0077 0.0024 -0.0073 -0.0001 -0.0028 106. (1.96547) BD ( 1) C 92 - C 93 ( 50.39%) 0.7099* C 92 s( 32.85%)p 2.04( 67.07%)d 0.00( 0.08%) -0.0002 0.5731 0.0053 0.0010 -0.2870 0.0020 -0.0004 0.3908 0.0105 0.0015 0.6599 0.0043 0.0011 -0.0004 -0.0092 -0.0199 0.0032 0.0129 0.0063 -0.0025 0.0010 0.0097 0.0048 ( 49.61%) 0.7043* C 93 s( 36.61%)p 1.73( 63.31%)d 0.00( 0.08%) 0.0002 0.6051 0.0043 -0.0007 0.3068 0.0094 -0.0007 -0.3811 0.0141 -0.0011 -0.6273 -0.0029 0.0004 0.0008 -0.0069 -0.0159 0.0004 0.0183 0.0037 -0.0090 0.0024 0.0064 0.0045 107. (1.96631) BD ( 1) C 92 - C 100 ( 50.76%) 0.7125* C 92 s( 31.78%)p 2.15( 68.18%)d 0.00( 0.04%) 0.0001 0.5636 -0.0122 -0.0004 0.5434 -0.0158 -0.0005 0.3897 -0.0184 -0.0009 -0.4837 0.0132 -0.0002 0.0117 0.0010 -0.0097 -0.0018 -0.0018 -0.0080 -0.0038 0.0062 -0.0028 0.0007 ( 49.24%) 0.7017* C 100 s( 27.32%)p 2.66( 72.61%)d 0.00( 0.07%) 0.0003 0.5227 0.0025 0.0007 -0.5731 0.0047 0.0002 -0.4221 -0.0044 0.0008 0.4684 -0.0050 0.0007 0.0149 0.0002 -0.0171 -0.0010 -0.0131 -0.0027 0.0047 0.0022 -0.0016 -0.0002 108. (1.97634) BD ( 1) C 93 - H 94 ( 60.22%) 0.7760* C 93 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) -0.0005 0.5218 -0.0214 -0.0005 0.2643 -0.0107 -0.0013 0.7965 -0.0087 -0.0052 0.1485 0.0084 -0.0019 0.0123 0.0016 -0.0024 0.0058 0.0063 0.0008 -0.0144 -0.0040 -0.0084 -0.0044 ( 39.78%) 0.6307* H 94 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0014 -0.0050 -0.0137 -0.0021 109. (1.97724) BD ( 1) C 93 - C 95 ( 50.22%) 0.7086* C 93 s( 35.98%)p 1.78( 63.94%)d 0.00( 0.08%) 0.0001 0.5995 0.0200 0.0012 -0.5392 -0.0068 -0.0008 -0.3073 0.0325 -0.0013 0.5022 0.0302 0.0001 0.0180 -0.0001 -0.0192 -0.0025 -0.0048 -0.0070 -0.0027 0.0065 -0.0027 0.0020 ( 49.78%) 0.7056* C 95 s( 36.10%)p 1.77( 63.82%)d 0.00( 0.08%) 0.0001 0.6007 0.0122 0.0003 0.5299 -0.0052 0.0001 0.3665 -0.0392 -0.0017 -0.4703 -0.0180 -0.0012 0.0113 0.0018 -0.0239 0.0003 -0.0029 -0.0073 0.0023 0.0046 0.0044 -0.0005 110. (1.65915) BD ( 2) C 93 - C 95 ( 51.03%) 0.7143* C 93 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 -0.0006 -0.0014 0.0000 -0.7377 0.0002 -0.0040 0.3525 0.0005 0.0022 -0.5756 0.0000 -0.0035 0.0065 0.0000 0.0034 -0.0007 0.0072 0.0026 0.0095 0.0039 -0.0011 -0.0037 ( 48.97%) 0.6998* C 95 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0015 -0.0013 -0.0001 -0.7444 -0.0021 -0.0061 0.3470 0.0010 0.0030 -0.5703 -0.0019 -0.0045 0.0037 0.0003 0.0038 0.0009 -0.0037 -0.0023 -0.0064 -0.0031 0.0121 0.0037 111. (1.97942) BD ( 1) C 95 - H 96 ( 60.20%) 0.7759* C 95 s( 27.68%)p 2.61( 72.26%)d 0.00( 0.06%) -0.0004 0.5257 -0.0213 -0.0004 -0.3067 -0.0052 0.0023 0.4341 0.0076 -0.0034 0.6632 0.0118 -0.0053 -0.0049 -0.0049 -0.0126 0.0005 0.0154 0.0032 -0.0036 0.0013 0.0086 0.0030 ( 39.80%) 0.6309* H 96 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0003 0.0013 0.0057 -0.0081 -0.0123 112. (1.97710) BD ( 1) C 95 - C 97 ( 49.76%) 0.7054* C 95 s( 36.08%)p 1.77( 63.84%)d 0.00( 0.08%) 0.0001 0.6005 0.0123 0.0002 -0.2642 0.0276 0.0012 -0.7448 0.0066 -0.0001 -0.1099 -0.0331 -0.0017 0.0113 0.0017 -0.0059 0.0066 0.0132 -0.0017 -0.0185 -0.0027 -0.0072 -0.0046 ( 50.24%) 0.7088* C 97 s( 35.88%)p 1.78( 64.04%)d 0.00( 0.08%) 0.0001 0.5987 0.0196 0.0012 0.2124 -0.0223 0.0009 0.7536 0.0104 0.0010 0.1588 0.0382 -0.0004 0.0173 0.0002 -0.0088 0.0074 0.0039 0.0022 -0.0158 -0.0045 -0.0092 -0.0043 113. (1.97628) BD ( 1) C 97 - H 98 ( 60.26%) 0.7763* C 97 s( 27.35%)p 2.65( 72.59%)d 0.00( 0.05%) 0.0005 -0.5226 0.0210 0.0004 0.5537 -0.0053 -0.0036 0.3708 -0.0147 -0.0018 -0.5306 -0.0007 0.0041 -0.0121 -0.0016 0.0164 0.0022 0.0070 0.0064 -0.0014 -0.0047 -0.0006 -0.0008 ( 39.74%) 0.6304* H 98 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0014 -0.0099 -0.0069 0.0089 114. (1.96522) BD ( 1) C 97 - C 99 ( 49.58%) 0.7041* C 97 s( 36.63%)p 1.73( 63.29%)d 0.00( 0.08%) 0.0002 0.6052 0.0045 -0.0008 0.2725 -0.0092 0.0008 -0.4295 -0.0141 0.0011 -0.6115 0.0063 -0.0005 0.0001 -0.0067 -0.0201 0.0013 0.0143 0.0048 -0.0049 0.0015 0.0089 0.0037 ( 50.42%) 0.7101* C 99 s( 32.95%)p 2.03( 66.97%)d 0.00( 0.08%) -0.0002 0.5740 0.0049 0.0011 -0.2761 -0.0061 -0.0010 0.4274 -0.0041 0.0004 0.6408 0.0108 0.0011 -0.0011 -0.0086 -0.0138 0.0000 0.0180 0.0049 -0.0100 0.0042 0.0047 0.0065 115. (1.65210) BD ( 2) C 97 - C 99 ( 51.52%) 0.7178* C 97 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0042 0.0026 0.0003 0.7570 0.0012 0.0048 -0.3290 -0.0005 -0.0013 0.5643 -0.0012 0.0034 -0.0047 -0.0007 -0.0059 -0.0006 0.0038 0.0004 0.0059 0.0013 -0.0139 -0.0018 ( 48.48%) 0.6963* C 99 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0058 0.0034 0.0004 0.7710 0.0059 -0.0003 -0.3277 0.0005 0.0006 0.5456 0.0016 -0.0003 0.0122 0.0023 0.0047 0.0029 0.0042 0.0002 0.0039 -0.0006 0.0082 0.0052 116. (1.96635) BD ( 1) C 99 - C 110 ( 50.54%) 0.7109* C 99 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.03%) 0.0001 0.5643 -0.0102 -0.0006 -0.2624 0.0137 0.0006 -0.7755 0.0228 -0.0001 -0.1011 0.0015 -0.0003 0.0111 0.0012 -0.0068 0.0071 0.0011 0.0005 -0.0073 -0.0048 -0.0036 -0.0059 ( 49.46%) 0.7033* C 110 s( 27.35%)p 2.65( 72.58%)d 0.00( 0.08%) 0.0003 0.5230 0.0026 0.0008 0.2771 0.0046 0.0001 0.8009 -0.0055 -0.0001 0.0866 -0.0011 0.0005 0.0148 0.0007 0.0021 0.0031 0.0039 0.0006 -0.0183 -0.0024 -0.0131 -0.0008 117. (1.96189) BD ( 1) C 100 - H 101 ( 61.47%) 0.7840* C 100 s( 21.88%)p 3.57( 78.05%)d 0.00( 0.08%) 0.0002 -0.4675 0.0150 0.0007 -0.2794 -0.0017 0.0011 0.5256 -0.0165 -0.0003 0.6525 -0.0078 -0.0007 0.0083 0.0000 0.0096 0.0006 -0.0221 -0.0020 0.0087 0.0022 -0.0072 -0.0003 ( 38.53%) 0.6207* H 101 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0004 -0.0009 0.0034 -0.0095 -0.0101 118. (1.97000) BD ( 1) C 100 - C 102 ( 50.65%) 0.7117* C 100 s( 25.30%)p 2.95( 74.66%)d 0.00( 0.04%) 0.0002 0.5030 0.0084 0.0000 -0.3515 0.0032 -0.0017 0.7034 0.0014 0.0022 -0.3574 -0.0239 -0.0006 -0.0128 0.0019 0.0052 -0.0008 -0.0096 0.0010 -0.0070 0.0023 -0.0060 -0.0022 ( 49.35%) 0.7025* C 102 s( 30.34%)p 2.29( 69.59%)d 0.00( 0.07%) 0.0006 0.5508 0.0050 0.0017 0.3258 -0.0067 -0.0011 -0.6848 -0.0005 0.0013 0.3474 0.0075 -0.0036 -0.0143 0.0001 0.0077 -0.0002 -0.0171 0.0009 -0.0109 -0.0004 -0.0053 -0.0003 119. (1.96903) BD ( 1) C 100 - C 106 ( 51.03%) 0.7144* C 100 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) 0.0002 0.5048 0.0078 0.0001 0.6849 0.0177 0.0013 0.2223 -0.0097 0.0002 0.4751 -0.0108 0.0020 0.0067 0.0013 0.0162 -0.0004 0.0060 -0.0012 0.0087 -0.0026 0.0023 0.0020 ( 48.97%) 0.6998* C 106 s( 30.03%)p 2.33( 69.91%)d 0.00( 0.06%) 0.0006 0.5480 0.0051 0.0016 -0.6710 -0.0025 0.0008 -0.2145 -0.0023 -0.0016 -0.4503 0.0050 -0.0023 0.0078 0.0006 0.0179 0.0008 0.0047 0.0009 0.0142 -0.0009 -0.0015 -0.0001 120. (1.98662) BD ( 1) C 102 - H 103 ( 59.87%) 0.7738* C 102 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.10%) 0.0000 -0.4885 0.0013 0.0004 0.6928 0.0031 0.0009 0.1883 0.0122 -0.0025 0.4947 -0.0009 0.0020 -0.0140 0.0012 -0.0191 -0.0041 -0.0112 0.0021 -0.0170 0.0009 0.0001 0.0007 ( 40.13%) 0.6335* H 103 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0002 -0.0114 -0.0038 -0.0081 121. (1.98465) BD ( 1) C 102 - H 104 ( 59.77%) 0.7731* C 102 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) -0.0001 0.4780 0.0005 -0.0005 0.5892 0.0104 -0.0007 0.4065 -0.0071 0.0008 -0.5080 0.0037 -0.0007 0.0158 0.0014 -0.0214 -0.0008 -0.0088 -0.0032 0.0110 -0.0014 -0.0012 0.0006 ( 40.23%) 0.6343* H 104 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0003 -0.0098 -0.0069 0.0086 122. (1.98761) BD ( 1) C 102 - H 105 ( 59.59%) 0.7719* C 102 s( 22.91%)p 3.36( 77.00%)d 0.00( 0.09%) 0.0000 0.4786 -0.0030 -0.0007 -0.2559 0.0060 -0.0007 0.5735 -0.0116 0.0016 0.6126 0.0097 -0.0001 -0.0058 -0.0029 -0.0110 -0.0010 0.0238 0.0024 -0.0063 -0.0017 0.0119 -0.0017 ( 40.41%) 0.6357* H 105 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0005 0.0052 -0.0107 -0.0106 123. (1.98408) BD ( 1) C 106 - H 107 ( 59.67%) 0.7725* C 106 s( 22.92%)p 3.36( 76.98%)d 0.00( 0.09%) -0.0001 0.4788 -0.0005 -0.0004 0.5844 -0.0080 -0.0016 0.4295 -0.0006 -0.0028 -0.4935 -0.0132 0.0008 0.0165 0.0006 -0.0197 -0.0021 -0.0150 -0.0010 0.0038 0.0001 0.0037 -0.0023 ( 40.33%) 0.6350* H 107 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0006 -0.0097 -0.0059 0.0057 124. (1.98542) BD ( 1) C 106 - H 108 ( 60.80%) 0.7798* C 106 s( 23.88%)p 3.18( 76.03%)d 0.00( 0.09%) 0.0000 0.4887 -0.0018 -0.0003 0.3974 -0.0088 -0.0006 -0.6998 -0.0113 0.0019 0.3353 -0.0050 -0.0018 -0.0181 -0.0020 0.0081 -0.0004 -0.0146 -0.0015 -0.0138 0.0000 -0.0090 -0.0002 ( 39.20%) 0.6261* H 108 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0003 -0.0073 0.0100 -0.0049 125. (1.98787) BD ( 1) C 106 - H 109 ( 59.49%) 0.7713* C 106 s( 23.13%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0000 0.4809 -0.0013 -0.0007 -0.2217 -0.0160 0.0001 0.5277 0.0004 0.0036 0.6633 -0.0067 0.0042 -0.0110 0.0013 -0.0150 0.0023 0.0202 0.0033 -0.0078 -0.0005 0.0067 0.0030 ( 40.51%) 0.6364* H 109 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0021 0.0005 0.0035 -0.0099 -0.0134 126. (1.96050) BD ( 1) C 110 - H 111 ( 61.40%) 0.7836* C 110 s( 22.10%)p 3.52( 77.82%)d 0.00( 0.08%) 0.0002 -0.4699 0.0144 0.0008 -0.4596 0.0095 0.0002 0.3962 0.0028 -0.0008 0.6400 -0.0150 -0.0007 0.0108 0.0003 0.0207 0.0029 -0.0130 0.0005 -0.0042 -0.0006 -0.0085 -0.0009 ( 38.60%) 0.6213* H 111 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0010 -0.0011 0.0076 -0.0048 -0.0101 127. (1.96828) BD ( 1) C 110 - C 112 ( 51.09%) 0.7148* C 110 s( 25.26%)p 2.96( 74.69%)d 0.00( 0.04%) 0.0002 0.5026 0.0062 0.0001 -0.8350 -0.0049 -0.0028 -0.0150 -0.0088 0.0004 -0.2218 -0.0125 -0.0001 -0.0020 -0.0002 0.0079 -0.0021 -0.0013 -0.0029 0.0172 -0.0012 -0.0079 -0.0007 ( 48.91%) 0.6994* C 112 s( 30.04%)p 2.33( 69.90%)d 0.00( 0.06%) 0.0006 0.5481 0.0047 0.0015 0.8082 -0.0004 -0.0005 0.0146 0.0079 0.0003 0.2133 -0.0035 -0.0040 0.0021 -0.0006 0.0117 -0.0003 0.0014 -0.0007 0.0190 0.0008 -0.0100 -0.0002 128. (1.97082) BD ( 1) C 110 - C 116 ( 50.90%) 0.7134* C 110 s( 25.29%)p 2.95( 74.68%)d 0.00( 0.04%) 0.0002 0.5028 0.0091 0.0000 0.1169 0.0109 0.0001 -0.4476 -0.0163 -0.0005 0.7296 -0.0043 0.0025 -0.0025 0.0027 0.0035 -0.0007 -0.0118 0.0032 -0.0042 0.0003 0.0125 -0.0008 ( 49.10%) 0.7007* C 116 s( 30.47%)p 2.28( 69.45%)d 0.00( 0.07%) 0.0006 0.5520 0.0035 0.0017 -0.1136 0.0021 0.0020 0.4515 0.0076 -0.0019 -0.6912 0.0018 0.0005 -0.0037 0.0002 0.0067 -0.0009 -0.0210 0.0009 -0.0076 0.0010 0.0132 -0.0001 129. (1.98701) BD ( 1) C 112 - H 113 ( 59.60%) 0.7720* C 112 s( 22.78%)p 3.39( 77.13%)d 0.00( 0.09%) 0.0000 0.4773 -0.0021 -0.0006 -0.4965 0.0131 -0.0036 0.3531 0.0020 0.0012 0.6323 0.0103 0.0020 -0.0088 -0.0026 -0.0188 -0.0030 0.0172 -0.0002 -0.0012 0.0027 0.0129 -0.0018 ( 40.40%) 0.6356* H 113 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0006 0.0093 -0.0066 -0.0109 130. (1.98463) BD ( 1) C 112 - H 114 ( 59.76%) 0.7730* C 112 s( 22.71%)p 3.40( 77.20%)d 0.00( 0.09%) 0.0001 -0.4766 -0.0009 0.0004 0.2771 -0.0122 0.0020 0.8255 0.0067 0.0021 0.1164 -0.0050 0.0002 -0.0079 -0.0051 0.0006 -0.0013 -0.0055 -0.0007 0.0243 -0.0005 0.0134 0.0007 ( 40.24%) 0.6343* H 114 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0004 -0.0060 -0.0146 -0.0027 131. (1.98706) BD ( 1) C 112 - H 115 ( 60.74%) 0.7793* C 112 s( 24.42%)p 3.09( 75.49%)d 0.00( 0.09%) 0.0000 0.4941 -0.0023 -0.0003 -0.1488 0.0178 0.0023 0.4388 0.0060 -0.0021 -0.7348 -0.0031 0.0040 -0.0023 -0.0015 0.0042 0.0015 -0.0235 -0.0002 -0.0060 -0.0014 0.0166 0.0018 ( 39.26%) 0.6266* H 115 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0008 0.0003 0.0024 -0.0053 0.0106 132. (1.98709) BD ( 1) C 116 - H 117 ( 60.25%) 0.7762* C 116 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4873 -0.0003 -0.0006 0.8250 0.0050 -0.0005 0.0427 0.0105 0.0006 0.2810 -0.0079 0.0031 0.0042 -0.0001 0.0088 0.0045 0.0047 -0.0016 0.0239 0.0012 -0.0137 0.0006 ( 39.75%) 0.6305* H 117 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0002 -0.0159 0.0004 -0.0036 133. (1.98491) BD ( 1) C 116 - H 118 ( 59.77%) 0.7731* C 116 s( 22.65%)p 3.41( 77.26%)d 0.00( 0.09%) 0.0001 -0.4760 0.0006 0.0004 0.1888 0.0048 0.0006 0.8464 -0.0019 0.0008 0.1423 0.0146 -0.0010 -0.0117 -0.0001 -0.0034 0.0010 -0.0151 0.0027 0.0195 0.0029 0.0112 0.0029 ( 40.23%) 0.6343* H 118 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0003 -0.0035 -0.0147 -0.0018 134. (1.98784) BD ( 1) C 116 - H 119 ( 59.64%) 0.7723* C 116 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 0.4804 -0.0015 -0.0006 -0.5193 -0.0062 -0.0001 0.2769 0.0110 -0.0012 0.6494 -0.0120 0.0014 -0.0116 0.0005 -0.0215 -0.0024 0.0148 -0.0002 0.0059 0.0009 0.0030 0.0042 ( 40.36%) 0.6353* H 119 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0018 0.0005 0.0094 -0.0044 -0.0127 135. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 136. (1.99879) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 137. (1.99983) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 138. (1.99987) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 139. (1.99985) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 140. (1.99875) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 141. (1.99884) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 142. (1.99896) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 143. (1.99907) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 144. (1.99897) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 145. (1.99882) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 146. (1.99909) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 147. (1.99925) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 148. (1.99928) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 149. (1.99910) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 150. (1.99926) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 151. (1.99928) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 152. (1.99872) CR ( 1) C 32 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 153. (1.99882) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 154. (1.99897) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 155. (1.99906) CR ( 1) C 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 156. (1.99897) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 157. (1.99885) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 158. (1.99910) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 159. (1.99924) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 160. (1.99926) CR ( 1) C 47 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 161. (1.99909) CR ( 1) C 51 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (1.99926) CR ( 1) C 53 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 163. (1.99927) CR ( 1) C 57 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164. (2.00000) CR ( 1) P 61 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 165. (1.99850) CR ( 2) P 61 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166. (1.99981) CR ( 3) P 61 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167. (1.99980) CR ( 4) P 61 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 168. (1.99979) CR ( 5) P 61 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 169. (1.99871) CR ( 1) C 62 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 170. (1.99883) CR ( 1) C 63 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 171. (1.99896) CR ( 1) C 64 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 172. (1.99907) CR ( 1) C 66 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 173. (1.99896) CR ( 1) C 68 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 174. (1.99884) CR ( 1) C 70 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 175. (1.99909) CR ( 1) C 71 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 176. (1.99925) CR ( 1) C 73 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 177. (1.99927) CR ( 1) C 77 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 178. (1.99910) CR ( 1) C 81 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 179. (1.99927) CR ( 1) C 83 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180. (1.99928) CR ( 1) C 87 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 181. (1.99868) CR ( 1) C 91 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 182. (1.99883) CR ( 1) C 92 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 183. (1.99897) CR ( 1) C 93 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 184. (1.99906) CR ( 1) C 95 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 185. (1.99896) CR ( 1) C 97 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 186. (1.99883) CR ( 1) C 99 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 187. (1.99910) CR ( 1) C 100 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 188. (1.99926) CR ( 1) C 102 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 189. (1.99926) CR ( 1) C 106 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0005 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 190. (1.99909) CR ( 1) C 110 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 191. (1.99926) CR ( 1) C 112 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 192. (1.99927) CR ( 1) C 116 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 193. (1.92024) LP ( 1)Sn 1 s( 86.56%)p 0.16( 13.44%) 0.9304 -0.0045 0.0174 -0.0069 -0.1349 0.0096 -0.3398 0.0165 194. (0.40279) LP*( 2)Sn 1 s( 4.82%)p19.74( 95.18%) 0.2176 0.0293 -0.7496 -0.0193 0.5143 0.0117 0.3520 -0.0312 195. (1.88196) LP ( 1) P 2 s( 54.01%)p 0.85( 45.92%)d 0.00( 0.07%) 0.0000 0.0001 0.7349 -0.0084 0.0003 0.0000 -0.0003 -0.2617 0.0013 0.0020 0.0001 0.0001 0.5802 0.0193 0.0013 0.0000 0.0000 0.2316 -0.0102 -0.0030 -0.0003 0.0165 -0.0040 0.0109 -0.0024 -0.0040 0.0048 0.0133 -0.0052 -0.0003 -0.0014 196. (1.60253) LP ( 1) P 61 s( 58.83%)p 0.70( 41.03%)d 0.00( 0.13%) 0.0000 -0.0011 0.7668 -0.0168 0.0000 0.0000 0.0002 0.5510 -0.0028 -0.0079 0.0004 0.0005 0.0476 0.0052 0.0039 -0.0001 0.0001 -0.3230 -0.0046 0.0028 0.0000 -0.0143 0.0026 -0.0272 0.0065 0.0013 -0.0069 0.0123 -0.0060 -0.0097 0.0019 197. (0.00299) RY*( 1)Sn 1 s( 0.03%)p99.99( 99.97%) -0.0020 0.0170 -0.0232 0.8360 0.0211 0.2718 -0.0016 0.4754 198. (0.00225) RY*( 2)Sn 1 s( 1.00%)p99.14( 99.00%) -0.0181 0.0983 -0.0001 -0.5300 -0.0009 0.6119 0.0058 0.5785 199. (0.00090) RY*( 3)Sn 1 s( 4.51%)p21.19( 95.49%) -0.0020 0.2123 0.0134 0.1402 -0.0372 0.7085 -0.0075 -0.6570 200. (0.00036) RY*( 4)Sn 1 s( 94.34%)p 0.06( 5.66%) -0.0082 0.9713 0.0059 0.0086 -0.0098 -0.2218 -0.0339 0.0775 201. (0.00644) RY*( 1) P 2 s( 12.36%)p 1.65( 20.42%)d 5.44( 67.22%) 0.0000 0.0000 -0.0136 0.3513 -0.0065 0.0002 0.0000 -0.0443 0.3706 0.1357 -0.0120 0.0000 0.0137 0.2034 -0.0212 0.0063 0.0000 -0.0259 -0.0151 0.0575 0.0081 -0.0954 0.0330 -0.1131 0.0083 -0.2694 -0.0257 -0.2311 -0.0237 0.7224 0.0048 202. (0.00430) RY*( 2) P 2 s( 0.66%)p97.07( 63.67%)d54.39( 35.67%) 0.0000 0.0000 -0.0018 0.0808 -0.0051 0.0002 0.0000 0.0162 0.0741 0.0472 -0.0113 0.0000 -0.0036 -0.7716 -0.0405 0.0039 0.0000 0.0661 0.0167 -0.1640 0.0064 0.4851 0.0341 -0.1776 -0.0626 0.0337 -0.0224 0.1448 0.0521 0.2413 0.0354 203. (0.00362) RY*( 3) P 2 s( 0.08%)p99.99( 63.83%)d99.99( 36.09%) 0.0000 0.0000 0.0110 0.0248 0.0045 -0.0001 0.0000 -0.0432 0.5246 0.1755 0.0021 0.0000 -0.0338 0.0601 0.0221 -0.0096 0.0000 0.0364 0.5627 -0.0848 0.0006 -0.0340 0.0405 -0.4432 -0.0638 -0.0322 0.0267 0.0186 -0.0232 -0.3933 0.0172 204. (0.00233) RY*( 4) P 2 s( 16.32%)p 2.18( 35.57%)d 2.95( 48.11%) 0.0000 0.0000 -0.0214 0.4032 0.0129 0.0000 0.0000 -0.0114 0.3259 0.1451 -0.0022 0.0000 0.0270 -0.0542 -0.0258 0.0085 0.0000 -0.0545 -0.4690 0.0291 0.0094 -0.0844 0.0198 0.1830 0.0301 -0.2800 0.0290 0.5063 -0.0444 -0.3184 0.0144 205. (0.00203) RY*( 5) P 2 s( 1.99%)p21.90( 43.67%)d27.25( 54.34%) 0.0000 0.0000 -0.0107 0.1407 -0.0035 -0.0003 0.0000 -0.0615 -0.4285 0.0230 -0.0042 0.0000 -0.0495 0.3334 0.2359 0.0007 0.0000 0.0448 0.0945 -0.2616 0.0067 0.0743 0.0145 -0.3884 -0.0904 -0.0410 0.1034 0.5703 0.0135 0.2020 -0.0028 206. (0.00167) RY*( 6) P 2 s( 7.25%)p 7.61( 55.22%)d 5.17( 37.53%) 0.0000 0.0000 -0.0056 0.2692 0.0033 0.0003 0.0000 -0.0513 -0.4142 0.0430 -0.0010 0.0000 0.0186 -0.3704 -0.1899 -0.0033 0.0000 0.0045 0.3943 0.2167 -0.0079 -0.4810 0.0321 0.0264 0.0816 -0.3654 -0.0197 0.0261 0.0070 -0.0303 0.0025 207. (0.00083) RY*( 7) P 2 s( 0.47%)p76.36( 35.82%)d99.99( 63.71%) 0.0000 0.0000 0.0011 0.0683 0.0052 -0.0004 0.0000 0.0353 0.1205 0.2011 0.0205 0.0000 -0.0140 0.0744 0.0964 0.0041 0.0000 0.0348 0.4637 0.2650 0.0087 0.1472 -0.0459 0.5805 0.0496 0.3251 0.0683 0.3547 0.0163 0.1914 -0.0283 208. (0.00060) RY*( 8) P 2 s( 14.17%)p 1.86( 26.32%)d 4.20( 59.51%) 0.0000 0.0000 -0.0018 0.3754 0.0282 0.0004 0.0000 -0.0014 -0.1353 -0.3346 -0.0229 0.0000 -0.0008 0.1784 0.1693 0.0096 0.0000 -0.0205 0.1606 0.2125 0.0203 0.5879 0.0711 0.0959 -0.0202 -0.3359 -0.1335 -0.2186 -0.0802 -0.2232 -0.0147 209. (0.00037) RY*( 9) P 2 s( 3.56%)p17.99( 64.12%)d 9.07( 32.31%) 0.0000 0.0000 -0.0012 0.1887 -0.0065 0.0001 0.0000 -0.0090 -0.0562 -0.0628 -0.0009 0.0000 -0.0064 0.1371 -0.6354 -0.0108 0.0000 0.0121 -0.0938 0.4498 0.0089 0.1637 -0.2017 -0.3406 0.1035 0.3203 0.1253 0.0893 0.0380 -0.0164 0.0307 210. (0.00030) RY*(10) P 2 s( 40.87%)p 0.49( 20.16%)d 0.95( 38.96%) 0.0000 0.0000 0.0016 0.6382 0.0373 0.0011 0.0000 -0.0187 -0.0366 -0.1550 -0.0202 0.0000 0.0082 -0.0461 0.0731 0.0269 0.0000 0.0085 0.0171 -0.4083 -0.0139 -0.1877 -0.0891 0.0821 -0.0439 0.5103 0.0230 -0.2320 0.1119 -0.1023 0.0006 211. (0.00026) RY*(11) P 2 s( 1.35%)p48.62( 65.73%)d24.35( 32.92%) 0.0000 0.0000 -0.0006 0.1056 -0.0486 -0.0006 0.0000 -0.0007 -0.1630 0.5509 0.0357 0.0000 0.0105 -0.0444 0.4421 0.0454 0.0000 0.0041 -0.1666 0.3140 0.0084 0.0612 0.0834 -0.2012 0.3313 0.1368 -0.0181 -0.2036 0.2836 -0.1120 0.1217 212. (0.00020) RY*(12) P 2 s( 0.69%)p99.99( 79.31%)d28.95( 20.00%) 0.0000 0.0000 0.0052 -0.0407 0.0723 0.0001 0.0000 -0.0067 0.2168 -0.6130 -0.0281 0.0000 0.0002 -0.1751 0.4487 0.0390 0.0000 0.0128 -0.0297 0.3674 0.0080 -0.2443 -0.0859 -0.2017 0.1791 0.1273 0.0160 0.1816 0.0187 0.1008 0.0126 213. (0.00012) RY*(13) P 2 s( 0.77%)p 3.10( 2.38%)d99.99( 96.86%) 0.0000 0.0000 0.0007 -0.0498 0.0720 0.0000 0.0000 0.0050 0.0235 -0.0237 0.0053 0.0000 -0.0021 -0.0144 0.0595 -0.0022 0.0000 -0.0160 0.0475 -0.1277 0.0059 0.0859 -0.5701 0.0899 0.1171 -0.2730 0.6591 -0.1043 0.2660 -0.0198 0.1528 214. (0.00004) RY*(14) P 2 s( 0.76%)p18.05( 13.67%)d99.99( 85.57%) 215. (0.00003) RY*(15) P 2 s( 0.39%)p24.50( 9.58%)d99.99( 90.03%) 216. (0.00002) RY*(16) P 2 s( 0.01%)p 1.00( 7.26%)d12.77( 92.73%) 217. (0.00001) RY*(17) P 2 s( 97.87%)p 0.01( 0.95%)d 0.01( 1.17%) 218. (0.00001) RY*(18) P 2 s( 0.00%)p 1.00( 1.31%)d75.39( 98.69%) 219. (0.00000) RY*(19) P 2 s( 0.09%)p99.99( 98.55%)d14.76( 1.36%) 220. (0.00000) RY*(20) P 2 s( 0.04%)p99.99( 99.45%)d11.22( 0.50%) 221. (0.00000) RY*(21) P 2 s( 0.02%)p99.99( 95.11%)d99.99( 4.88%) 222. (0.00000) RY*(22) P 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 223. (0.00745) RY*( 1) C 3 s( 2.17%)p43.73( 94.83%)d 1.38( 3.00%) 0.0000 0.0329 0.1434 -0.0063 -0.0402 -0.6881 0.0054 0.0004 -0.2079 0.0214 0.0296 0.6544 -0.0190 0.0199 -0.0009 0.0784 0.0463 -0.0145 -0.0145 0.0067 -0.1332 -0.0011 -0.0555 224. (0.00315) RY*( 2) C 3 s( 0.58%)p99.99( 93.05%)d11.03( 6.37%) 0.0000 0.0049 0.0758 0.0034 0.0012 -0.1126 0.0031 -0.0290 0.9465 0.0099 0.0029 0.1446 0.0104 0.1441 -0.0313 0.0964 0.0172 -0.1343 0.0090 0.0088 0.0081 -0.1159 -0.0262 225. (0.00249) RY*( 3) C 3 s( 38.84%)p 1.10( 42.89%)d 0.47( 18.28%) 0.0000 0.0010 0.6230 -0.0172 -0.0266 0.5186 0.0276 -0.0018 -0.1060 0.0338 0.0055 0.3805 -0.0366 0.0995 0.0916 0.2039 -0.1234 -0.0173 -0.1107 -0.1152 0.1116 -0.2470 0.0917 226. (0.00180) RY*( 4) C 3 s( 36.27%)p 1.49( 54.20%)d 0.26( 9.53%) 0.0000 -0.0055 0.6016 -0.0266 -0.0078 -0.4509 0.0539 -0.0048 -0.0179 -0.0079 0.0315 -0.5781 0.0059 -0.0032 0.0504 0.0262 -0.1078 -0.0167 -0.0498 -0.2201 0.1642 -0.0263 -0.0400 227. (0.00063) RY*( 5) C 3 s( 15.49%)p 0.17( 2.71%)d 5.28( 81.80%) 0.0000 -0.0249 0.3926 -0.0098 0.0034 0.0813 0.1090 0.0016 0.0084 -0.0330 -0.0060 -0.0335 -0.0791 0.0754 -0.0824 -0.3973 0.2054 -0.0832 0.0568 0.6952 -0.2145 0.1893 -0.1739 228. (0.00055) RY*( 6) C 3 s( 0.04%)p 7.32( 0.26%)d99.99( 99.71%) 0.0000 0.0056 0.0178 -0.0022 0.0040 -0.0125 0.0212 0.0020 0.0306 0.0036 0.0064 -0.0247 -0.0192 0.4975 0.3398 0.1094 -0.0163 0.6584 0.4098 0.0294 -0.0633 0.1246 -0.0031 229. (0.00046) RY*( 7) C 3 s( 3.36%)p 2.12( 7.12%)d26.67( 89.53%) 0.0000 -0.0245 0.1746 -0.0499 -0.0049 0.0765 -0.0819 0.0082 0.1339 0.0270 0.0008 0.1939 0.0477 -0.3064 -0.2051 -0.5924 0.0539 0.2512 0.2662 -0.4511 0.0348 0.2416 0.0921 230. (0.00042) RY*( 8) C 3 s( 0.80%)p 5.61( 4.50%)d99.99( 94.69%) 0.0000 0.0180 0.0835 0.0272 -0.0010 0.0968 0.0588 -0.0017 0.0165 -0.1248 0.0026 0.0318 -0.1238 0.0547 -0.1096 0.3957 -0.0432 -0.2585 0.0763 -0.1377 -0.0509 0.8239 0.0194 231. (0.00029) RY*( 9) C 3 s( 0.53%)p27.20( 14.30%)d99.99( 85.17%) 0.0000 0.0161 0.0688 0.0164 -0.0017 -0.0116 0.0663 0.0141 0.1071 0.3489 0.0038 -0.0149 -0.0693 -0.5878 -0.2033 0.3786 -0.1272 0.4587 -0.0153 0.3012 0.0326 0.0512 -0.0169 232. (0.00019) RY*(10) C 3 s( 0.07%)p99.99( 43.75%)d99.99( 56.17%) 0.0000 0.0072 0.0194 -0.0179 -0.0066 -0.0081 0.0659 0.0116 -0.0553 -0.6528 0.0033 -0.0059 0.0603 -0.0110 -0.5349 0.1751 -0.1115 0.0640 0.3906 0.0767 0.0589 -0.2526 -0.0510 233. (0.00010) RY*(11) C 3 s( 0.77%)p13.04( 9.99%)d99.99( 89.24%) 234. (0.00006) RY*(12) C 3 s( 0.30%)p20.65( 6.16%)d99.99( 93.55%) 235. (0.00005) RY*(13) C 3 s( 0.28%)p56.55( 16.05%)d99.99( 83.67%) 236. (0.00006) RY*(14) C 3 s( 0.40%)p97.66( 38.60%)d99.99( 61.01%) 237. (0.00004) RY*(15) C 3 s( 5.33%)p13.41( 71.41%)d 4.37( 23.26%) 238. (0.00001) RY*(16) C 3 s( 0.01%)p 1.00( 87.93%)d 0.14( 12.06%) 239. (0.00001) RY*(17) C 3 s( 93.91%)p 0.05( 5.15%)d 0.01( 0.94%) 240. (0.00001) RY*(18) C 3 s( 1.03%)p 7.06( 7.29%)d88.80( 91.68%) 241. (0.00767) RY*( 1) C 4 s( 1.80%)p50.78( 91.16%)d 3.92( 7.04%) 0.0000 -0.0082 0.1337 0.0015 0.0128 0.5338 -0.0247 -0.0252 -0.6996 -0.0028 -0.0061 -0.3679 0.0189 -0.0210 -0.1615 -0.0725 0.0985 0.0187 0.1518 -0.0538 -0.0419 -0.0186 -0.0237 242. (0.00474) RY*( 2) C 4 s( 0.01%)p 1.00( 97.25%)d 0.03( 2.74%) 0.0000 0.0063 0.0048 -0.0051 0.0050 -0.8141 -0.0084 0.0049 -0.4452 -0.0160 -0.0026 -0.3319 0.0310 -0.0539 -0.0564 0.0419 -0.0335 -0.0003 0.0066 0.0518 0.1052 -0.0595 -0.0335 243. (0.00411) RY*( 3) C 4 s( 4.86%)p18.47( 89.77%)d 1.11( 5.37%) 0.0000 -0.0051 0.2203 0.0050 -0.0067 0.0502 0.0309 0.0038 0.5002 -0.0022 0.0074 -0.8022 -0.0192 -0.0407 0.0132 0.0196 0.1119 0.0310 -0.1128 -0.0100 -0.0842 -0.0928 -0.0975 244. (0.00153) RY*( 4) C 4 s( 86.20%)p 0.09( 8.09%)d 0.07( 5.71%) 0.0000 -0.0054 0.9284 -0.0078 -0.0045 -0.0659 0.0668 0.0166 -0.0209 -0.1210 0.0029 0.2369 -0.0248 -0.1338 0.0681 -0.0617 -0.0140 0.0081 -0.0453 -0.0688 0.1217 -0.0504 0.0796 245. (0.00054) RY*( 5) C 4 s( 1.22%)p11.16( 13.66%)d69.54( 85.11%) 0.0000 0.0023 0.1106 -0.0012 -0.0038 -0.0327 0.1595 0.0002 0.1493 0.2626 0.0042 -0.0536 -0.1262 0.3175 -0.4873 -0.0535 -0.1982 -0.4524 0.4210 0.0530 0.2234 0.1722 0.0801 246. (0.00047) RY*( 6) C 4 s( 0.44%)p11.37( 5.03%)d99.99( 94.52%) 0.0000 -0.0052 0.0661 -0.0049 -0.0059 -0.0316 -0.1421 0.0034 0.0355 0.0058 -0.0078 0.0905 0.1399 0.3486 0.1645 -0.1640 0.2289 0.0154 0.3898 0.3758 -0.0830 -0.6008 -0.2368 247. (0.00043) RY*( 7) C 4 s( 0.74%)p18.30( 13.52%)d99.99( 85.74%) 0.0000 0.0014 -0.0550 0.0660 -0.0016 0.1057 0.2237 -0.0039 -0.0105 0.0415 -0.0013 -0.0584 -0.2621 0.1810 0.1504 0.2630 -0.3376 0.4695 0.0879 -0.1340 0.5520 -0.2445 -0.0910 248. (0.00028) RY*( 8) C 4 s( 0.29%)p61.46( 17.83%)d99.99( 81.88%) 0.0000 -0.0040 0.0462 -0.0274 0.0098 -0.0853 -0.2686 0.0092 0.0370 -0.2504 -0.0012 0.0487 0.1795 0.5594 -0.3198 -0.0481 0.1487 0.2067 -0.1410 -0.5398 -0.0188 0.0644 -0.1437 249. (0.00022) RY*( 9) C 4 s( 0.64%)p 6.93( 4.45%)d99.99( 94.91%) 0.0000 0.0193 0.0710 0.0315 0.0096 0.0166 -0.1256 -0.0009 0.0183 -0.0872 -0.0145 0.0626 0.1275 -0.1501 -0.1349 0.8512 -0.0547 -0.1465 0.2310 -0.1050 -0.2472 -0.1398 -0.1197 250. (0.00013) RY*(10) C 4 s( 0.34%)p21.42( 7.21%)d99.99( 92.45%) 0.0000 0.0054 0.0578 -0.0006 -0.0047 0.1085 -0.0520 0.0047 -0.1200 0.2004 -0.0047 0.0448 0.0320 0.2063 -0.0596 0.1755 -0.0431 -0.3451 -0.6807 0.2724 0.2092 -0.1033 -0.3669 251. (0.00013) RY*(11) C 4 s( 1.87%)p 2.85( 5.32%)d49.74( 92.81%) 0.0000 0.0145 0.0725 0.1149 -0.0071 0.0135 -0.1047 -0.0093 0.0729 -0.1636 0.0089 0.0454 0.0878 -0.1060 -0.4374 0.0136 -0.0872 0.4918 0.0312 0.5668 0.0057 0.3192 -0.2278 252. (0.00010) RY*(12) C 4 s( 3.13%)p 1.63( 5.12%)d29.29( 91.75%) 0.0000 0.0138 0.1468 -0.0979 0.0036 -0.0329 0.1452 0.0070 -0.1095 0.0781 0.0077 -0.0733 -0.0736 0.4998 0.4795 0.2056 -0.0426 0.0758 0.0692 0.1699 -0.3100 0.5072 -0.0305 253. (0.00006) RY*(13) C 4 s( 1.13%)p12.92( 14.61%)d74.52( 84.26%) 254. (0.00005) RY*(14) C 4 s( 0.40%)p99.99( 51.44%)d99.99( 48.16%) 255. (0.00003) RY*(15) C 4 s( 0.87%)p87.47( 75.94%)d26.71( 23.19%) 256. (0.00001) RY*(16) C 4 s( 0.13%)p99.99( 99.24%)d 4.91( 0.63%) 257. (0.00001) RY*(17) C 4 s( 95.93%)p 0.00( 0.28%)d 0.04( 3.80%) 258. (0.00001) RY*(18) C 4 s( 0.09%)p 2.26( 0.21%)d99.99( 99.70%) 259. (0.00570) RY*( 1) C 5 s( 0.88%)p99.99( 93.36%)d 6.51( 5.76%) 0.0000 -0.0211 0.0903 -0.0156 0.0030 0.1507 0.0107 0.0316 0.9225 -0.0061 -0.0061 -0.2423 -0.0051 -0.0030 -0.1249 0.0454 -0.0929 0.0198 0.1118 0.0061 0.1269 0.0263 0.0393 260. (0.00198) RY*( 2) C 5 s( 5.19%)p16.78( 87.17%)d 1.47( 7.64%) 0.0000 0.0159 0.2274 -0.0006 0.0173 -0.8271 -0.0278 -0.0041 0.2473 0.0602 -0.0146 0.3447 0.0513 -0.0928 0.0340 -0.1046 0.1201 0.1493 -0.0565 0.0168 -0.1057 -0.0587 -0.0293 261. (0.00117) RY*( 3) C 5 s( 0.02%)p99.99( 86.92%)d99.99( 13.06%) 0.0000 -0.0054 0.0120 -0.0061 -0.0017 -0.3936 0.1446 0.0025 -0.1696 -0.0270 0.0073 -0.8147 0.0018 0.2384 -0.1329 0.0096 -0.0107 0.1290 -0.0521 0.0802 0.0387 -0.1689 0.0079 262. (0.00068) RY*( 4) C 5 s( 77.34%)p 0.10( 7.46%)d 0.20( 15.20%) 0.0000 -0.0109 0.8786 -0.0372 -0.0021 0.1223 0.1150 0.0230 -0.1438 -0.1254 -0.0011 0.0160 -0.0964 0.1401 -0.1018 -0.0999 0.0329 -0.1641 0.1543 -0.1998 0.1094 -0.0044 0.0907 263. (0.00046) RY*( 5) C 5 s( 1.12%)p 1.38( 1.55%)d86.60( 97.32%) 0.0000 -0.0012 0.1045 -0.0181 0.0054 0.0619 -0.0951 0.0039 0.0009 0.0227 0.0086 0.0449 -0.0026 -0.2673 -0.0704 0.1596 0.0439 -0.3001 -0.1329 0.3807 0.2015 -0.7255 -0.2232 264. (0.00043) RY*( 6) C 5 s( 3.06%)p 4.27( 13.08%)d27.37( 83.85%) 0.0000 -0.0155 0.1743 -0.0039 -0.0022 0.2241 0.1488 0.0193 0.0254 0.0081 0.0009 -0.2004 -0.1313 -0.4460 0.2914 -0.4732 0.2444 0.3442 -0.2360 0.2201 -0.1987 0.0466 -0.0825 265. (0.00025) RY*( 7) C 5 s( 5.77%)p 2.05( 11.83%)d14.28( 82.40%) 0.0000 0.0096 0.2338 -0.0544 -0.0034 0.0321 -0.2322 0.0066 -0.0496 0.0817 0.0045 -0.0591 0.2251 -0.1444 0.3997 0.4220 -0.3808 0.3598 -0.2913 -0.0951 0.1590 -0.0324 0.2656 266. (0.00017) RY*( 8) C 5 s( 1.75%)p20.22( 35.38%)d35.93( 62.87%) 0.0000 0.0217 0.0906 0.0939 -0.0028 -0.0283 0.3950 -0.0039 0.0585 -0.3184 0.0008 0.0339 -0.3017 0.0223 0.1360 0.5596 -0.0633 -0.0653 -0.1362 0.1677 -0.3778 0.1650 -0.2676 267. (0.00012) RY*( 9) C 5 s( 5.78%)p 3.30( 19.10%)d12.99( 75.11%) 0.0000 -0.0101 0.0165 0.2397 -0.0156 0.1140 -0.2821 0.0058 0.0247 -0.2000 0.0160 -0.0945 0.2200 -0.1043 -0.1344 0.1937 0.3603 0.2049 0.1435 -0.4362 -0.4550 -0.3034 -0.0541 268. (0.00007) RY*(10) C 5 s( 0.01%)p 1.00( 11.66%)d 7.57( 88.33%) 269. (0.00003) RY*(11) C 5 s( 5.82%)p10.04( 58.44%)d 6.14( 35.74%) 270. (0.00003) RY*(12) C 5 s( 4.58%)p 4.73( 21.68%)d16.08( 73.73%) 271. (0.00002) RY*(13) C 5 s( 0.09%)p99.99( 12.92%)d99.99( 86.99%) 272. (0.00000) RY*(14) C 5 s( 2.44%)p 8.32( 20.30%)d31.67( 77.26%) 273. (0.00000) RY*(15) C 5 s( 1.20%)p12.85( 15.38%)d69.69( 83.42%) 274. (0.00000) RY*(16) C 5 s( 84.72%)p 0.13( 11.22%)d 0.05( 4.05%) 275. (0.00000) RY*(17) C 5 s( 0.17%)p 9.41( 1.61%)d99.99( 98.22%) 276. (0.00000) RY*(18) C 5 s( 0.17%)p99.99( 91.02%)d52.59( 8.81%) 277. (0.00272) RY*( 1) H 6 s( 99.20%)p 0.01( 0.80%) -0.0027 0.9960 -0.0011 0.0149 -0.0869 0.0136 278. (0.00028) RY*( 2) H 6 s( 88.76%)p 0.13( 11.24%) 0.0029 0.0214 0.9419 0.0411 0.1984 -0.2670 279. (0.00024) RY*( 3) H 6 s( 2.56%)p38.00( 97.44%) 0.0010 -0.0108 0.1598 0.6482 0.1008 0.7376 280. (0.00007) RY*( 4) H 6 s( 2.40%)p40.74( 97.60%) 281. (0.00004) RY*( 5) H 6 s( 7.10%)p13.09( 92.90%) 282. (0.00543) RY*( 1) C 7 s( 0.47%)p99.99( 89.65%)d20.90( 9.87%) 0.0000 -0.0266 0.0518 -0.0365 0.0277 -0.7211 -0.0128 0.0037 -0.0746 -0.0027 -0.0245 0.6076 0.0122 0.0088 -0.0472 0.0833 0.0863 0.0022 0.0237 0.0732 -0.2384 0.0608 -0.1249 283. (0.00187) RY*( 2) C 7 s( 0.11%)p99.99( 99.75%)d 1.26( 0.14%) 0.0000 0.0001 0.0333 -0.0007 -0.0024 -0.1062 0.0169 0.0394 0.9727 -0.1952 0.0019 -0.0116 -0.0085 -0.0143 -0.0192 -0.0056 0.0004 0.0150 0.0218 0.0022 0.0032 0.0082 -0.0019 284. (0.00097) RY*( 3) C 7 s( 1.28%)p66.62( 85.02%)d10.74( 13.71%) 0.0000 -0.0001 0.1129 -0.0022 0.0015 -0.5674 -0.0859 -0.0017 -0.0747 0.0090 -0.0009 -0.7084 -0.1154 -0.0597 -0.0055 -0.0780 0.0459 -0.0731 -0.0003 -0.1442 0.0321 0.2946 -0.1067 285. (0.00075) RY*( 4) C 7 s( 56.54%)p 0.07( 3.77%)d 0.70( 39.69%) 0.0000 -0.0022 0.7518 -0.0110 0.0095 0.1837 -0.0299 0.0007 -0.0101 -0.0078 -0.0034 -0.0427 0.0315 0.1949 0.0071 -0.2416 0.1911 0.0755 0.1144 0.3656 -0.3035 0.1100 -0.0851 286. (0.00044) RY*( 5) C 7 s( 1.13%)p 0.68( 0.77%)d86.73( 98.10%) 0.0000 -0.0005 0.1053 0.0149 -0.0054 0.0763 -0.0077 -0.0003 0.0122 0.0181 -0.0062 0.0343 0.0088 -0.5330 -0.3099 -0.0292 0.0637 -0.6734 -0.3187 0.1944 -0.0337 -0.0215 -0.0405 287. (0.00025) RY*( 6) C 7 s( 16.00%)p 0.30( 4.81%)d 4.95( 79.19%) 0.0000 -0.0206 0.3790 -0.1263 0.0213 -0.0732 0.1636 0.0029 -0.0152 0.0329 -0.0173 0.0625 -0.0999 -0.1265 -0.0105 -0.1923 0.2148 -0.0055 0.0161 -0.6344 0.0848 -0.5097 0.1516 288. (0.00018) RY*( 7) C 7 s( 0.06%)p99.99( 13.73%)d99.99( 86.21%) 0.0000 -0.0002 -0.0157 0.0200 -0.0005 -0.0071 -0.0544 -0.0017 0.0496 0.3609 0.0005 0.0004 0.0391 0.1188 -0.6717 0.0045 -0.0821 -0.0809 0.6010 -0.0091 0.1413 -0.0021 0.0474 289. (0.00008) RY*( 8) C 7 s( 19.03%)p 0.05( 0.92%)d 4.21( 80.05%) 290. (0.00006) RY*( 9) C 7 s( 0.34%)p99.99( 48.59%)d99.99( 51.07%) 291. (0.00006) RY*(10) C 7 s( 2.11%)p 7.88( 16.64%)d38.47( 81.25%) 292. (0.00003) RY*(11) C 7 s( 18.43%)p 2.36( 43.54%)d 2.06( 38.03%) 293. (0.00003) RY*(12) C 7 s( 1.26%)p 6.82( 8.57%)d71.78( 90.17%) 294. (0.00001) RY*(13) C 7 s( 2.39%)p30.52( 72.86%)d10.37( 24.75%) 295. (0.00001) RY*(14) C 7 s( 75.12%)p 0.12( 8.96%)d 0.21( 15.92%) 296. (0.00001) RY*(15) C 7 s( 2.01%)p41.05( 82.32%)d 7.82( 15.68%) 297. (0.00001) RY*(16) C 7 s( 1.74%)p 5.35( 9.28%)d51.26( 88.98%) 298. (0.00000) RY*(17) C 7 s( 1.69%)p 5.14( 8.67%)d53.15( 89.64%) 299. (0.00000) RY*(18) C 7 s( 0.43%)p 5.22( 2.26%)d99.99( 97.31%) 300. (0.00186) RY*( 1) H 8 s( 99.01%)p 0.01( 0.99%) 0.0019 0.9951 0.0024 0.0756 0.0103 -0.0635 301. (0.00023) RY*( 2) H 8 s( 2.45%)p39.88( 97.55%) 0.0004 -0.0035 0.1564 -0.6086 -0.0282 -0.7774 302. (0.00021) RY*( 3) H 8 s( 90.47%)p 0.11( 9.53%) 0.0030 -0.0287 0.9507 0.3046 0.0150 -0.0477 303. (0.00006) RY*( 4) H 8 s( 0.01%)p99.99( 99.99%) 304. (0.00004) RY*( 5) H 8 s( 8.08%)p11.38( 91.92%) 305. (0.00542) RY*( 1) C 9 s( 0.65%)p99.99( 93.28%)d 9.39( 6.07%) 0.0000 -0.0210 0.0764 -0.0138 0.0070 0.3678 0.0043 -0.0305 -0.8467 0.0130 -0.0066 -0.2818 -0.0023 0.0103 0.1677 0.0446 -0.0595 0.0019 -0.1465 0.0127 0.0647 0.0216 0.0260 306. (0.00188) RY*( 2) C 9 s( 6.59%)p12.80( 84.39%)d 1.37( 9.02%) 0.0000 0.0160 0.2562 0.0000 0.0171 -0.6043 -0.0375 0.0050 -0.4595 -0.0874 -0.0141 0.5063 0.0403 0.1536 -0.0836 -0.1125 0.1257 -0.1257 0.0683 -0.0473 -0.0729 -0.0545 -0.0152 307. (0.00102) RY*( 3) C 9 s( 1.32%)p65.70( 86.51%)d 9.25( 12.18%) 0.0000 -0.0019 0.1147 0.0000 -0.0011 0.6037 -0.0452 -0.0016 0.0453 0.0049 -0.0019 0.6997 -0.0835 0.1482 -0.0335 -0.1003 0.0304 0.2016 -0.0755 -0.1057 0.0358 0.1655 -0.0382 308. (0.00082) RY*( 4) C 9 s( 75.82%)p 0.13( 9.57%)d 0.19( 14.61%) 0.0000 -0.0140 0.8699 -0.0356 0.0027 0.0221 0.1109 -0.0252 0.1801 0.1343 0.0019 -0.1624 -0.0737 -0.2177 0.1523 -0.1748 0.0913 0.0525 -0.1089 -0.0566 0.0310 -0.0880 0.1003 309. (0.00046) RY*( 5) C 9 s( 0.08%)p 8.45( 0.70%)d99.99( 99.21%) 0.0000 -0.0034 0.0286 -0.0023 -0.0034 0.0330 0.0337 -0.0017 0.0113 0.0433 -0.0056 -0.0123 -0.0511 0.3794 0.1448 0.0210 0.0819 0.3751 0.1844 0.3710 0.1380 -0.6482 -0.2618 310. (0.00044) RY*( 6) C 9 s( 1.53%)p 7.82( 11.94%)d56.71( 86.54%) 0.0000 -0.0146 0.1225 0.0064 -0.0003 0.2394 0.0888 -0.0180 0.0356 -0.0086 0.0017 -0.2225 -0.0548 0.5031 -0.3926 -0.2823 0.1209 -0.5072 0.3201 -0.0377 -0.0459 0.0009 0.0224 311. (0.00026) RY*( 7) C 9 s( 4.27%)p 7.11( 30.37%)d15.29( 65.36%) 0.0000 0.0030 0.2035 -0.0362 -0.0046 0.0215 -0.3906 -0.0066 0.0568 -0.2030 0.0034 -0.0084 0.3256 0.1301 -0.0980 0.3828 -0.3050 -0.0350 0.1474 -0.3045 0.4774 -0.1356 0.1598 312. (0.00016) RY*( 8) C 9 s( 4.62%)p 4.82( 22.25%)d15.84( 73.13%) 0.0000 0.0237 0.2125 0.0209 -0.0031 -0.0969 0.2301 -0.0008 -0.0466 0.2929 -0.0010 -0.0439 -0.2650 0.1560 -0.3303 0.5675 -0.2122 0.2005 0.1241 0.0797 -0.0911 0.3332 -0.2225 313. (0.00013) RY*( 9) C 9 s( 6.73%)p 2.28( 15.31%)d11.59( 77.96%) 0.0000 -0.0092 -0.0018 0.2592 -0.0166 0.0597 -0.2521 -0.0083 -0.0052 0.1904 0.0119 -0.1151 0.1897 0.0554 -0.0216 0.2031 0.4301 0.1122 -0.0475 -0.5212 -0.4280 -0.1689 -0.2272 314. (0.00009) RY*(10) C 9 s( 1.15%)p11.27( 12.97%)d74.68( 85.88%) 315. (0.00003) RY*(11) C 9 s( 2.51%)p 4.33( 10.86%)d34.56( 86.63%) 316. (0.00002) RY*(12) C 9 s( 9.86%)p 2.79( 27.49%)d 6.35( 62.64%) 317. (0.00000) RY*(13) C 9 s( 0.05%)p99.99( 98.54%)d30.61( 1.41%) 318. (0.00001) RY*(14) C 9 s( 3.59%)p19.38( 69.55%)d 7.48( 26.86%) 319. (0.00001) RY*(15) C 9 s( 3.55%)p 2.26( 8.03%)d24.93( 88.42%) 320. (0.00000) RY*(16) C 9 s( 72.28%)p 0.15( 10.89%)d 0.23( 16.82%) 321. (0.00001) RY*(17) C 9 s( 2.05%)p 2.08( 4.26%)d45.69( 93.69%) 322. (0.00001) RY*(18) C 9 s( 3.49%)p 0.91( 3.19%)d26.71( 93.32%) 323. (0.00311) RY*( 1) H 10 s( 99.27%)p 0.01( 0.73%) -0.0031 0.9964 -0.0004 0.0058 0.0851 -0.0007 324. (0.00027) RY*( 2) H 10 s( 78.87%)p 0.27( 21.13%) 0.0031 0.0152 0.8880 -0.0009 -0.1772 -0.4241 325. (0.00027) RY*( 3) H 10 s( 8.85%)p10.30( 91.15%) 0.0015 0.0002 0.2975 0.7069 -0.0447 0.6401 326. (0.00007) RY*( 4) H 10 s( 3.77%)p25.49( 96.23%) 327. (0.00004) RY*( 5) H 10 s( 9.25%)p 9.81( 90.75%) 328. (0.00755) RY*( 1) C 11 s( 1.90%)p47.69( 90.63%)d 3.93( 7.47%) 0.0000 -0.0071 0.1376 0.0031 0.0082 0.1969 -0.0202 0.0273 0.7856 -0.0101 0.0039 -0.4986 0.0199 0.0154 0.1299 -0.0814 0.1485 -0.0033 -0.1027 -0.0334 -0.1072 -0.0527 -0.0544 329. (0.00445) RY*( 2) C 11 s( 5.55%)p16.31( 90.46%)d 0.72( 3.99%) 0.0000 0.0005 0.2355 0.0004 -0.0061 0.3487 0.0424 -0.0120 -0.5529 0.0067 0.0120 -0.6889 -0.0247 0.0092 -0.1032 0.0503 0.0551 0.0307 0.1133 -0.0484 -0.0559 -0.0344 -0.0565 330. (0.00396) RY*( 3) C 11 s( 0.19%)p99.99( 96.09%)d19.08( 3.71%) 0.0000 -0.0005 0.0438 -0.0049 0.0117 -0.8857 -0.0106 -0.0079 -0.0334 -0.0046 0.0106 -0.4173 0.0279 0.0114 0.0609 0.0040 -0.0404 0.0553 0.0563 0.0882 0.1140 -0.0489 -0.0473 331. (0.00260) RY*( 4) C 11 s( 87.00%)p 0.09( 7.75%)d 0.06( 5.25%) 0.0000 -0.0097 0.9327 -0.0035 -0.0005 -0.0752 0.0151 -0.0197 0.0095 0.0783 -0.0007 0.2542 -0.0185 -0.0477 -0.0065 -0.1403 0.0273 -0.0298 -0.0292 -0.0538 0.0956 -0.0826 0.0957 332. (0.00066) RY*( 5) C 11 s( 0.08%)p99.99( 8.79%)d99.99( 91.13%) 0.0000 -0.0015 -0.0096 0.0256 0.0051 -0.0604 -0.1222 0.0008 0.1396 0.1899 0.0006 0.0230 0.1149 0.3660 -0.5949 0.1724 0.0590 -0.4337 0.3402 -0.1900 -0.0084 -0.2109 -0.0756 333. (0.00049) RY*( 6) C 11 s( 0.11%)p25.09( 2.66%)d99.99( 97.24%) 0.0000 -0.0023 0.0319 -0.0060 -0.0044 -0.0629 -0.0791 -0.0020 0.0200 0.0526 -0.0088 0.0095 0.1140 0.3103 0.1137 -0.1591 0.0452 0.2976 0.4073 -0.3402 -0.2879 0.5413 0.2996 334. (0.00042) RY*( 7) C 11 s( 0.17%)p95.42( 16.09%)d99.99( 83.74%) 0.0000 0.0059 0.0208 0.0349 -0.0008 0.0662 0.2926 0.0061 0.0843 0.0702 0.0008 -0.0773 -0.2298 0.2330 0.2506 0.4460 -0.4390 -0.0788 -0.0318 -0.3152 0.4143 0.0381 0.2213 335. (0.00026) RY*( 8) C 11 s( 1.03%)p18.46( 18.94%)d78.00( 80.03%) 0.0000 0.0145 0.1002 -0.0033 0.0163 -0.0668 -0.3294 0.0025 -0.0361 0.1409 -0.0105 0.0635 0.2255 -0.2797 0.2188 0.6389 0.0878 -0.0006 -0.1132 -0.2848 -0.3018 0.0638 -0.2632 336. (0.00027) RY*( 9) C 11 s( 0.20%)p11.75( 2.34%)d99.99( 97.46%) 0.0000 0.0028 0.0343 0.0284 -0.0028 -0.0016 0.0125 0.0000 0.0047 0.0291 -0.0106 0.0351 0.1451 0.4107 -0.2197 0.2258 -0.0678 0.6071 -0.3263 0.1467 -0.2072 -0.3592 0.1830 337. (0.00013) RY*(10) C 11 s( 2.19%)p 3.97( 8.68%)d40.76( 89.13%) 0.0000 0.0160 0.1448 0.0252 0.0004 0.0542 -0.0248 -0.0053 0.1889 -0.2114 0.0009 -0.0255 -0.0466 -0.2457 -0.3986 0.3263 -0.3050 0.1786 0.2448 0.4506 0.0513 0.4162 -0.0433 338. (0.00011) RY*(11) C 11 s( 5.30%)p 0.29( 1.53%)d17.59( 93.17%) 0.0000 0.0136 0.1072 0.2032 -0.0101 -0.0335 -0.0021 0.0064 -0.0956 -0.0610 0.0093 -0.0102 -0.0319 0.4831 0.1609 0.0613 -0.0216 -0.4381 -0.3543 0.3732 -0.2794 0.3559 -0.0818 339. (0.00009) RY*(12) C 11 s( 0.60%)p 9.47( 5.68%)d99.99( 93.72%) 340. (0.00006) RY*(13) C 11 s( 0.32%)p99.99( 67.55%)d98.85( 32.12%) 341. (0.00003) RY*(14) C 11 s( 3.70%)p 0.66( 2.44%)d25.36( 93.86%) 342. (0.00004) RY*(15) C 11 s( 0.25%)p99.99( 84.71%)d59.09( 15.04%) 343. (0.00000) RY*(16) C 11 s( 0.07%)p99.99( 94.79%)d76.13( 5.14%) 344. (0.00001) RY*(17) C 11 s( 90.93%)p 0.01( 0.59%)d 0.09( 8.48%) 345. (0.00001) RY*(18) C 11 s( 0.48%)p 0.90( 0.43%)d99.99( 99.09%) 346. (0.00519) RY*( 1) C 12 s( 1.46%)p64.91( 94.55%)d 2.74( 4.00%) 0.0000 0.0021 0.1206 -0.0029 -0.0086 -0.5272 -0.0130 -0.0149 -0.5866 0.0207 0.0216 0.5651 -0.0524 0.0447 -0.0512 0.0951 -0.0372 0.0311 -0.0513 -0.0373 0.0020 -0.1351 0.0408 347. (0.00215) RY*( 2) C 12 s( 3.00%)p29.32( 87.86%)d 3.05( 9.14%) 0.0000 -0.0138 0.1725 -0.0050 -0.0124 0.4450 0.1082 -0.0061 0.3802 0.0456 0.0101 0.7223 -0.0132 -0.1528 -0.0103 0.1619 -0.0301 0.0019 -0.1464 0.0820 -0.0428 -0.1032 -0.0141 348. (0.00170) RY*( 3) C 12 s( 1.38%)p59.61( 82.34%)d11.78( 16.28%) 0.0000 -0.0131 0.1163 0.0108 0.0000 -0.6332 0.0111 0.0008 0.6435 -0.0449 0.0085 0.0564 -0.0546 -0.1659 0.0808 -0.1382 0.0097 0.1078 0.1215 -0.1183 0.2238 -0.1190 0.0701 349. (0.00073) RY*( 4) C 12 s( 9.98%)p 2.31( 23.04%)d 6.71( 66.97%) 0.0000 -0.0028 0.3159 0.0065 0.0053 -0.1712 -0.1967 -0.0131 0.1721 0.2387 0.0080 -0.1704 -0.2156 0.2265 0.0089 0.1282 0.0820 -0.2294 -0.3412 0.0607 -0.6083 -0.2075 -0.0963 350. (0.00046) RY*( 5) C 12 s( 0.72%)p11.91( 8.59%)d99.99( 90.68%) 0.0000 0.0039 0.0848 -0.0026 0.0085 0.0061 -0.1307 0.0059 -0.1212 -0.2096 0.0153 -0.0974 -0.0198 -0.5973 0.2439 0.2737 0.2038 -0.3418 0.3283 0.2435 -0.1181 -0.2116 0.1779 351. (0.00043) RY*( 6) C 12 s( 60.09%)p 0.27( 16.18%)d 0.39( 23.73%) 0.0000 0.0037 0.7746 -0.0298 -0.0154 0.1864 0.1362 0.0003 -0.1851 -0.1465 0.0139 -0.2006 -0.1101 -0.0617 0.1497 -0.1954 -0.0768 0.2558 -0.0398 -0.0908 0.2151 -0.1840 -0.1077 352. (0.00029) RY*( 7) C 12 s( 1.01%)p 1.82( 1.85%)d95.98( 97.14%) 0.0000 0.0003 0.1001 0.0096 0.0113 -0.0819 -0.0270 -0.0039 0.0021 0.0917 -0.0060 -0.0471 -0.0146 -0.1197 -0.0210 0.0884 -0.4144 -0.6270 -0.2575 0.0673 0.4176 0.2184 -0.3018 353. (0.00025) RY*( 8) C 12 s( 3.34%)p 8.03( 26.82%)d20.93( 69.84%) 0.0000 -0.0013 0.1827 0.0001 -0.0022 0.0214 0.3601 -0.0097 0.0030 0.2150 -0.0115 0.0946 0.2874 0.3472 0.1199 -0.3415 0.2548 -0.4849 0.2604 0.0352 0.0296 -0.0300 0.2758 354. (0.00021) RY*( 9) C 12 s( 3.05%)p14.39( 43.92%)d17.37( 53.03%) 0.0000 -0.0012 0.1745 -0.0091 -0.0007 -0.0142 0.0185 0.0091 -0.0588 0.6495 0.0036 -0.0596 0.0985 -0.4592 -0.3946 -0.1201 -0.1165 0.1352 0.1799 -0.0412 -0.1566 0.2226 0.0964 355. (0.00015) RY*(10) C 12 s( 4.95%)p 2.14( 10.59%)d17.06( 84.46%) 0.0000 -0.0003 0.1805 0.1300 0.0132 -0.0947 0.2372 -0.0043 0.0102 -0.0003 -0.0012 -0.0436 -0.1962 0.0141 0.1349 0.3582 0.3479 0.1041 -0.2310 0.0909 0.0940 0.6403 0.2924 356. (0.00011) RY*(11) C 12 s( 0.41%)p38.89( 15.89%)d99.99( 83.70%) 0.0000 -0.0001 0.0576 -0.0277 -0.0046 -0.0167 0.1230 0.0009 0.0088 0.0241 0.0104 -0.0338 0.3763 -0.0442 -0.0172 0.4042 0.3126 -0.0566 0.0772 -0.6262 -0.0191 -0.0192 -0.4143 357. (0.00007) RY*(12) C 12 s( 4.84%)p11.84( 57.34%)d 7.81( 37.82%) 358. (0.00005) RY*(13) C 12 s( 4.74%)p 3.61( 17.08%)d16.50( 78.18%) 359. (0.00004) RY*(14) C 12 s( 8.15%)p 5.68( 46.31%)d 5.59( 45.54%) 360. (0.00003) RY*(15) C 12 s( 2.25%)p11.57( 25.99%)d31.94( 71.76%) 361. (0.00001) RY*(16) C 12 s( 0.46%)p49.20( 22.60%)d99.99( 76.94%) 362. (0.00000) RY*(17) C 12 s( 89.36%)p 0.08( 7.37%)d 0.04( 3.27%) 363. (0.00001) RY*(18) C 12 s( 0.80%)p14.88( 11.91%)d99.99( 87.29%) 364. (0.00426) RY*( 1) H 13 s( 99.90%)p 0.00( 0.10%) -0.0012 0.9995 0.0004 0.0016 -0.0053 -0.0314 365. (0.00029) RY*( 2) H 13 s( 61.38%)p 0.63( 38.62%) -0.0056 -0.0016 0.7834 0.1206 0.5944 -0.1354 366. (0.00019) RY*( 3) H 13 s( 3.18%)p30.45( 96.82%) 0.0000 -0.0121 0.1779 -0.8858 -0.1466 -0.4027 367. (0.00012) RY*( 4) H 13 s( 23.35%)p 3.28( 76.65%) -0.0025 -0.0129 0.4831 0.3406 -0.7644 -0.2571 368. (0.00006) RY*( 5) H 13 s( 12.21%)p 7.19( 87.79%) 369. (0.00284) RY*( 1) C 14 s( 3.47%)p25.65( 88.89%)d 2.21( 7.65%) 0.0000 -0.0003 0.1861 0.0045 -0.0015 -0.4849 0.0158 0.0150 -0.7977 -0.0004 -0.0098 0.1292 0.0119 0.1561 0.0674 0.0909 -0.0243 0.1103 0.0239 0.1364 -0.0053 -0.0701 -0.0494 370. (0.00212) RY*( 2) C 14 s( 7.78%)p11.00( 85.58%)d 0.85( 6.64%) 0.0000 0.0067 0.2788 0.0019 0.0049 -0.5461 -0.0035 -0.0079 0.4849 0.0004 -0.0112 0.5676 -0.0046 -0.1536 -0.0287 -0.0255 -0.0410 0.0357 0.0022 0.0262 0.0023 -0.1577 -0.1132 371. (0.00067) RY*( 3) C 14 s( 51.80%)p 0.86( 44.79%)d 0.07( 3.41%) 0.0000 0.0087 0.7191 -0.0274 -0.0122 -0.1627 -0.0918 -0.0027 0.1421 0.0509 -0.0063 -0.6116 -0.1266 -0.0756 0.0424 0.0256 0.0830 -0.0520 -0.0080 0.0339 -0.0492 0.0325 0.1079 372. (0.00028) RY*( 4) C 14 s( 9.28%)p 1.78( 16.52%)d 7.99( 74.20%) 0.0000 -0.0059 0.3046 -0.0016 0.0005 0.2824 -0.1142 0.0018 -0.0356 0.0533 -0.0064 0.2251 -0.1325 0.0791 -0.0009 0.5161 -0.3575 0.1878 -0.1718 -0.3186 0.2589 0.2954 -0.1447 373. (0.00022) RY*( 5) C 14 s( 0.71%)p11.43( 8.14%)d99.99( 91.15%) 0.0000 -0.0022 0.0835 -0.0120 -0.0018 0.0884 -0.1187 0.0112 0.1376 -0.0427 0.0124 0.1209 -0.1545 0.6353 -0.3336 -0.0063 0.0636 0.0594 -0.1696 0.4483 -0.3394 0.2096 0.0032 374. (0.00017) RY*( 6) C 14 s( 14.04%)p 3.44( 48.33%)d 2.68( 37.63%) 0.0000 -0.0143 0.3726 -0.0366 0.0034 0.4523 -0.0757 -0.0054 -0.2064 0.1717 0.0140 0.4095 -0.1818 -0.1830 0.1903 -0.3659 0.1961 -0.2462 0.2160 0.1134 -0.0757 0.0824 -0.0391 375. (0.00011) RY*( 7) C 14 s( 9.61%)p 3.06( 29.45%)d 6.34( 60.93%) 0.0000 -0.0073 0.3034 0.0637 0.0223 0.2882 0.1678 0.0014 -0.0167 -0.0743 -0.0038 0.0356 0.4192 0.2369 -0.1013 -0.2665 0.0200 0.3883 -0.1580 -0.1678 0.0738 -0.5120 -0.0050 376. (0.00009) RY*( 8) C 14 s( 0.01%)p99.99( 8.82%)d99.99( 91.17%) 377. (0.00004) RY*( 9) C 14 s( 1.81%)p29.24( 53.06%)d24.87( 45.13%) 378. (0.00004) RY*(10) C 14 s( 0.81%)p 8.87( 7.19%)d99.99( 92.00%) 379. (0.00001) RY*(11) C 14 s( 0.18%)p99.99( 77.88%)d99.99( 21.94%) 380. (0.00000) RY*(12) C 14 s( 0.01%)p 1.00( 2.62%)d37.11( 97.37%) 381. (0.00000) RY*(13) C 14 s( 98.49%)p 0.01( 1.12%)d 0.00( 0.39%) 382. (0.00000) RY*(14) C 14 s( 0.08%)p26.47( 2.20%)d99.99( 97.71%) 383. (0.00001) RY*(15) C 14 s( 0.82%)p99.99( 97.15%)d 2.49( 2.04%) 384. (0.00000) RY*(16) C 14 s( 0.04%)p21.65( 0.81%)d99.99( 99.16%) 385. (0.00001) RY*(17) C 14 s( 0.57%)p 7.69( 4.41%)d99.99( 95.01%) 386. (0.00000) RY*(18) C 14 s( 0.52%)p44.77( 23.33%)d99.99( 76.15%) 387. (0.00200) RY*( 1) H 15 s( 98.32%)p 0.02( 1.68%) -0.0036 0.9915 0.0015 0.0498 -0.0598 0.1038 388. (0.00025) RY*( 2) H 15 s( 56.08%)p 0.78( 43.92%) 0.0005 -0.0280 0.7483 0.5737 0.2953 0.1510 389. (0.00013) RY*( 3) H 15 s( 1.88%)p52.06( 98.12%) 0.0021 0.0937 0.1003 -0.5088 0.8320 -0.1734 390. (0.00011) RY*( 4) H 15 s( 42.20%)p 1.37( 57.80%) 0.0007 0.0271 0.6490 -0.5319 -0.4651 -0.2807 391. (0.00002) RY*( 5) H 15 s( 1.55%)p63.47( 98.45%) 392. (0.00222) RY*( 1) H 16 s( 99.20%)p 0.01( 0.80%) -0.0036 0.9960 0.0007 0.0664 -0.0562 0.0211 393. (0.00024) RY*( 2) H 16 s( 71.53%)p 0.40( 28.47%) -0.0008 -0.0161 0.8456 0.4589 0.2718 0.0140 394. (0.00015) RY*( 3) H 16 s( 27.68%)p 2.61( 72.32%) 0.0020 0.0367 0.5248 -0.7737 -0.3162 -0.1571 395. (0.00012) RY*( 4) H 16 s( 0.93%)p99.99( 99.07%) -0.0009 -0.0388 0.0885 0.0027 -0.3305 0.9389 396. (0.00003) RY*( 5) H 16 s( 0.69%)p99.99( 99.31%) 397. (0.00280) RY*( 1) H 17 s( 99.03%)p 0.01( 0.97%) -0.0017 0.9951 -0.0021 0.0733 0.0153 0.0643 398. (0.00027) RY*( 2) H 17 s( 71.95%)p 0.39( 28.05%) 0.0011 0.0332 0.8476 0.0463 -0.1847 -0.4942 399. (0.00013) RY*( 3) H 17 s( 4.43%)p21.56( 95.57%) -0.0014 0.0307 0.2083 -0.5846 0.7834 0.0117 400. (0.00009) RY*( 4) H 17 s( 18.33%)p 4.46( 81.67%) 401. (0.00006) RY*( 5) H 17 s( 6.28%)p14.93( 93.72%) 402. (0.00309) RY*( 1) C 18 s( 1.33%)p69.57( 92.58%)d 4.58( 6.09%) 0.0000 0.0000 0.1154 -0.0008 -0.0078 0.7477 0.0031 0.0136 -0.4874 -0.0055 -0.0031 0.3589 0.0114 0.0632 -0.0069 0.0870 0.0546 0.0312 0.0181 0.2052 0.0516 0.0083 -0.0125 403. (0.00192) RY*( 2) C 18 s( 4.23%)p20.97( 88.61%)d 1.69( 7.16%) 0.0000 0.0108 0.2052 0.0033 0.0042 -0.2199 0.0017 -0.0053 0.3459 -0.0155 -0.0113 0.8464 0.0353 -0.0266 -0.0547 0.1114 0.0727 0.1814 0.0870 -0.0645 -0.0079 -0.0729 0.0137 404. (0.00052) RY*( 3) C 18 s( 38.35%)p 1.44( 55.22%)d 0.17( 6.43%) 0.0000 0.0118 0.6185 -0.0287 0.0114 0.4097 0.1004 0.0144 0.5538 0.0727 0.0031 -0.2337 -0.0853 0.0790 0.0755 -0.0546 -0.0689 -0.0417 -0.1309 -0.1002 0.1113 -0.0571 -0.0046 405. (0.00021) RY*( 4) C 18 s( 11.81%)p 1.49( 17.55%)d 5.98( 70.64%) 0.0000 -0.0062 0.3418 -0.0350 -0.0053 -0.2857 0.1182 -0.0003 -0.1348 0.2421 0.0085 -0.0101 -0.0544 0.2958 -0.1274 0.0306 -0.1191 0.0539 -0.2588 0.5626 -0.3526 0.2444 -0.1309 406. (0.00018) RY*( 5) C 18 s( 0.84%)p29.23( 24.59%)d88.63( 74.57%) 0.0000 0.0035 -0.0501 0.0767 -0.0096 0.0989 -0.2899 -0.0008 0.1386 -0.3481 0.0007 -0.0773 0.0749 -0.1268 -0.0874 0.4468 -0.2299 0.2728 -0.1114 -0.0500 0.0330 0.5174 -0.3337 407. (0.00014) RY*( 6) C 18 s( 4.71%)p 3.90( 18.39%)d16.31( 76.90%) 0.0000 -0.0060 0.2120 -0.0467 -0.0003 -0.1835 0.1318 -0.0028 -0.3175 0.1273 0.0186 0.1026 -0.0700 0.2326 -0.0941 -0.2165 0.0136 -0.1156 -0.0786 -0.4830 0.4499 0.3964 -0.2156 408. (0.00011) RY*( 7) C 18 s( 14.80%)p 1.00( 14.77%)d 4.76( 70.43%) 0.0000 -0.0096 0.3842 0.0171 -0.0063 -0.1741 -0.0657 -0.0256 -0.2410 -0.2165 -0.0097 -0.0148 -0.0844 -0.6976 0.2590 -0.2647 0.0787 0.1268 -0.1415 0.1571 0.1013 0.0367 0.0448 409. (0.00006) RY*( 8) C 18 s( 2.92%)p13.76( 40.21%)d19.46( 56.86%) 410. (0.00004) RY*( 9) C 18 s( 0.12%)p99.99( 19.25%)d99.99( 80.62%) 411. (0.00002) RY*(10) C 18 s( 18.36%)p 1.53( 28.12%)d 2.91( 53.52%) 412. (0.00000) RY*(11) C 18 s( 0.06%)p99.99( 82.36%)d99.99( 17.57%) 413. (0.00000) RY*(12) C 18 s( 0.59%)p15.21( 8.92%)d99.99( 90.49%) 414. (0.00001) RY*(13) C 18 s( 0.01%)p99.99( 91.92%)d99.99( 8.06%) 415. (0.00001) RY*(14) C 18 s( 4.03%)p 0.53( 2.15%)d23.31( 93.83%) 416. (0.00000) RY*(15) C 18 s( 96.90%)p 0.02( 2.32%)d 0.01( 0.78%) 417. (0.00000) RY*(16) C 18 s( 0.52%)p10.54( 5.43%)d99.99( 94.05%) 418. (0.00000) RY*(17) C 18 s( 0.46%)p16.72( 7.66%)d99.99( 91.88%) 419. (0.00000) RY*(18) C 18 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 420. (0.00186) RY*( 1) H 19 s( 98.76%)p 0.01( 1.24%) -0.0023 0.9938 0.0010 -0.0870 -0.0622 -0.0308 421. (0.00019) RY*( 2) H 19 s( 65.21%)p 0.53( 34.79%) 0.0012 -0.0138 0.8074 -0.2813 -0.0699 0.5137 422. (0.00013) RY*( 3) H 19 s( 5.97%)p15.74( 94.03%) -0.0018 -0.0694 0.2344 -0.0189 -0.8342 -0.4940 423. (0.00010) RY*( 4) H 19 s( 29.56%)p 2.38( 70.44%) -0.0011 0.0503 0.5414 0.4447 0.4597 -0.5435 424. (0.00005) RY*( 5) H 19 s( 0.52%)p99.99( 99.48%) 425. (0.00153) RY*( 1) H 20 s( 96.68%)p 0.03( 3.32%) -0.0027 0.9833 -0.0002 -0.0450 -0.1676 -0.0557 426. (0.00015) RY*( 2) H 20 s( 92.96%)p 0.08( 7.04%) 0.0010 -0.0164 0.9640 -0.1859 -0.1006 0.1604 427. (0.00012) RY*( 3) H 20 s( 2.00%)p48.92( 98.00%) -0.0004 0.1026 0.0975 0.8218 0.2118 0.5096 428. (0.00010) RY*( 4) H 20 s( 5.77%)p16.33( 94.23%) 0.0007 0.0826 0.2256 0.2188 0.6531 -0.6841 429. (0.00002) RY*( 5) H 20 s( 2.61%)p37.33( 97.39%) 430. (0.00169) RY*( 1) H 21 s( 97.88%)p 0.02( 2.12%) -0.0039 0.9894 -0.0021 -0.0737 -0.1201 0.0361 431. (0.00021) RY*( 2) H 21 s( 74.09%)p 0.35( 25.91%) 0.0003 0.0322 0.8602 -0.2738 0.4279 0.0316 432. (0.00013) RY*( 3) H 21 s( 1.10%)p89.68( 98.90%) 0.0011 0.1027 -0.0217 0.7653 0.4963 0.3961 433. (0.00010) RY*( 4) H 21 s( 23.42%)p 3.27( 76.58%) 0.0036 -0.0164 0.4837 0.5634 -0.5867 -0.3227 434. (0.00002) RY*( 5) H 21 s( 3.52%)p27.39( 96.48%) 435. (0.00562) RY*( 1) C 22 s( 1.73%)p54.64( 94.47%)d 2.20( 3.80%) 0.0000 -0.0005 0.1314 -0.0050 -0.0226 -0.6344 0.0434 0.0068 0.4297 -0.0256 0.0143 0.5951 -0.0097 -0.0207 -0.0230 0.1476 -0.0690 0.0529 0.0049 -0.0784 -0.0080 0.0281 -0.0267 436. (0.00237) RY*( 2) C 22 s( 0.10%)p99.99( 94.90%)d50.06( 5.00%) 0.0000 0.0022 0.0311 -0.0052 0.0031 0.6827 0.0568 -0.0011 0.0570 -0.0062 -0.0080 0.6816 0.1083 0.0818 0.0030 -0.0799 0.0236 0.1708 0.0055 -0.0091 -0.0026 0.0815 -0.0210 437. (0.00165) RY*( 3) C 22 s( 3.30%)p25.43( 83.87%)d 3.89( 12.83%) 0.0000 -0.0180 0.1804 0.0112 -0.0068 -0.2219 0.0780 0.0022 -0.8249 0.0344 0.0078 0.3118 -0.0658 0.1381 0.0357 0.0172 0.0484 -0.0979 -0.0845 -0.2286 0.1094 -0.1269 0.0911 438. (0.00071) RY*( 4) C 22 s( 35.43%)p 0.30( 10.63%)d 1.52( 53.94%) 0.0000 -0.0019 0.5951 0.0100 -0.0094 0.0808 0.1760 0.0111 -0.0935 -0.1982 0.0054 -0.1059 -0.0965 -0.0669 -0.4053 0.2112 -0.0901 0.0572 0.3430 0.0466 -0.3419 0.1432 -0.2396 439. (0.00056) RY*( 5) C 22 s( 49.13%)p 0.38( 18.73%)d 0.65( 32.13%) 0.0000 0.0043 0.7000 -0.0366 -0.0074 0.1191 -0.0508 -0.0093 0.2723 0.2460 0.0062 -0.1273 -0.1396 0.0461 0.1353 -0.2051 0.1332 -0.0954 -0.1951 -0.1625 0.2541 -0.1696 0.2723 440. (0.00043) RY*( 6) C 22 s( 0.00%)p 1.00( 9.91%)d 9.09( 90.09%) 0.0000 -0.0012 0.0007 0.0037 0.0125 -0.0723 -0.1652 -0.0001 -0.0122 -0.0730 0.0108 -0.0707 -0.2362 0.5383 -0.1962 -0.0810 -0.1663 0.6044 -0.2990 0.1705 -0.1547 -0.1391 0.1072 441. (0.00028) RY*( 7) C 22 s( 1.02%)p24.94( 25.39%)d72.29( 73.59%) 0.0000 -0.0033 0.1006 0.0068 0.0098 -0.0730 -0.2959 0.0006 -0.0452 -0.3083 0.0009 0.0151 -0.2522 -0.0139 0.3159 -0.4396 0.0362 0.1090 0.1171 -0.0379 0.2200 0.1755 -0.5789 442. (0.00025) RY*( 8) C 22 s( 1.14%)p15.91( 18.16%)d70.74( 80.70%) 0.0000 -0.0039 0.1052 0.0179 0.0050 -0.0252 -0.0797 0.0085 -0.0940 -0.3874 -0.0145 0.1225 0.0191 -0.5181 -0.0106 -0.3092 -0.2272 -0.0855 -0.2698 0.4073 -0.1775 -0.1974 0.2735 443. (0.00021) RY*( 9) C 22 s( 0.27%)p32.36( 8.89%)d99.99( 90.84%) 0.0000 -0.0006 0.0227 0.0472 0.0006 -0.0282 -0.0862 0.0130 -0.0847 0.2620 -0.0091 0.0540 -0.0406 -0.3208 -0.1370 0.2124 0.3835 0.3587 0.1416 0.4161 0.3439 -0.3527 -0.1733 444. (0.00017) RY*(10) C 22 s( 0.21%)p46.80( 9.67%)d99.99( 90.12%) 0.0000 -0.0014 0.0200 0.0408 0.0125 -0.1289 0.0356 0.0148 -0.1243 0.2416 0.0050 -0.0405 0.0547 -0.2513 -0.0334 -0.2536 0.0161 0.4057 0.1554 -0.0139 0.0766 0.6596 0.3776 445. (0.00012) RY*(11) C 22 s( 2.23%)p31.86( 71.13%)d11.93( 26.63%) 0.0000 -0.0006 0.1485 -0.0165 0.0021 -0.0974 0.4093 -0.0006 0.0028 -0.2649 0.0020 -0.1341 0.6680 0.1760 0.2685 -0.1147 -0.0225 0.2710 0.1287 0.0619 0.1555 -0.1768 -0.0184 446. (0.00011) RY*(12) C 22 s( 0.63%)p26.97( 17.10%)d99.99( 82.26%) 0.0000 -0.0004 -0.0075 0.0793 0.0058 0.0118 0.3458 0.0066 0.0111 -0.0087 -0.0072 0.0307 -0.2237 0.2523 -0.1239 0.0061 -0.3130 -0.2874 0.0106 0.4871 0.5253 0.2226 0.0090 447. (0.00006) RY*(13) C 22 s( 11.59%)p 3.55( 41.19%)d 4.07( 47.22%) 448. (0.00004) RY*(14) C 22 s( 1.51%)p25.56( 38.54%)d39.76( 59.95%) 449. (0.00002) RY*(15) C 22 s( 0.24%)p50.14( 11.85%)d99.99( 87.92%) 450. (0.00001) RY*(16) C 22 s( 1.00%)p 9.58( 9.60%)d89.14( 89.39%) 451. (0.00002) RY*(17) C 22 s( 4.41%)p 5.75( 25.38%)d15.91( 70.20%) 452. (0.00000) RY*(18) C 22 s( 86.06%)p 0.13( 10.81%)d 0.04( 3.14%) 453. (0.00584) RY*( 1) H 23 s( 99.84%)p 0.00( 0.16%) 0.0021 0.9992 -0.0003 -0.0375 0.0116 0.0037 454. (0.00023) RY*( 2) H 23 s( 42.06%)p 1.38( 57.94%) -0.0030 -0.0097 0.6485 -0.3729 -0.1444 -0.6477 455. (0.00019) RY*( 3) H 23 s( 44.38%)p 1.25( 55.62%) -0.0024 0.0214 0.6659 0.5113 -0.3149 0.4422 456. (0.00015) RY*( 4) H 23 s( 11.04%)p 8.06( 88.96%) 0.0015 -0.0083 0.3321 0.0754 0.9367 0.0804 457. (0.00007) RY*( 5) H 23 s( 2.69%)p36.13( 97.31%) 458. (0.00296) RY*( 1) C 24 s( 0.77%)p99.99( 91.52%)d 9.97( 7.70%) 0.0000 -0.0031 0.0878 0.0020 0.0059 0.1279 -0.0156 -0.0178 0.7427 0.0022 -0.0063 0.5886 -0.0121 0.0763 0.0327 0.1722 0.0076 0.0507 0.0417 0.0963 0.0098 0.1593 0.0375 459. (0.00227) RY*( 2) C 24 s( 6.96%)p12.51( 87.11%)d 0.85( 5.93%) 0.0000 0.0069 0.2638 0.0015 0.0122 -0.4879 -0.0276 0.0039 -0.4733 0.0051 -0.0044 0.6387 0.0028 0.0450 0.0150 0.0988 -0.0075 -0.1195 -0.0083 -0.1124 -0.1152 0.0612 0.0562 460. (0.00068) RY*( 3) C 24 s( 46.26%)p 1.11( 51.19%)d 0.05( 2.54%) 0.0000 0.0112 0.6798 -0.0204 0.0122 0.6645 0.0778 -0.0035 -0.2392 -0.0580 0.0128 0.0522 0.0253 -0.0112 -0.0342 0.0429 -0.0031 -0.0936 0.0905 0.0457 0.0401 -0.0262 -0.0305 461. (0.00027) RY*( 4) C 24 s( 11.76%)p 1.95( 22.98%)d 5.55( 65.26%) 0.0000 -0.0071 0.3420 -0.0244 -0.0037 -0.3203 0.2316 -0.0045 0.0966 -0.0616 -0.0007 -0.2362 0.0683 0.0347 -0.1281 0.2813 -0.2622 0.3051 -0.1385 0.5361 -0.2393 -0.1524 0.0833 462. (0.00019) RY*( 5) C 24 s( 6.13%)p 1.68( 10.29%)d13.64( 83.58%) 0.0000 -0.0079 0.2472 0.0090 -0.0172 -0.2300 -0.0318 -0.0031 0.0880 -0.0318 0.0023 -0.1855 0.0746 0.0485 -0.0314 -0.3215 0.1670 -0.1086 0.1758 0.1773 -0.0706 0.6425 -0.4574 463. (0.00014) RY*( 6) C 24 s( 4.30%)p 6.16( 26.47%)d16.10( 69.23%) 0.0000 -0.0047 0.1978 0.0621 -0.0034 0.0088 -0.4442 0.0120 0.0379 0.1940 -0.0209 -0.1366 -0.0948 0.6004 -0.2144 -0.0274 -0.0434 0.3172 -0.2207 -0.3281 -0.0981 0.0848 0.0970 464. (0.00013) RY*( 7) C 24 s( 19.07%)p 1.60( 30.50%)d 2.64( 50.43%) 0.0000 -0.0114 0.4340 -0.0475 -0.0022 -0.3326 0.1873 0.0130 0.3184 -0.1246 -0.0003 -0.1684 0.1173 -0.0588 0.1396 -0.2865 0.1971 -0.0854 0.0036 -0.3908 0.2554 -0.3054 0.2047 465. (0.00007) RY*( 8) C 24 s( 0.15%)p99.99( 21.55%)d99.99( 78.30%) 466. (0.00005) RY*( 9) C 24 s( 2.08%)p14.42( 29.98%)d32.68( 67.94%) 467. (0.00002) RY*(10) C 24 s( 0.23%)p86.27( 19.78%)d99.99( 79.99%) 468. (0.00000) RY*(11) C 24 s( 98.63%)p 0.01( 0.92%)d 0.00( 0.44%) 469. (0.00000) RY*(12) C 24 s( 0.10%)p17.58( 1.83%)d99.99( 98.07%) 470. (0.00001) RY*(13) C 24 s( 1.61%)p53.33( 85.95%)d 7.72( 12.44%) 471. (0.00000) RY*(14) C 24 s( 0.03%)p99.99( 4.33%)d99.99( 95.64%) 472. (0.00001) RY*(15) C 24 s( 0.23%)p99.99( 80.64%)d82.96( 19.13%) 473. (0.00001) RY*(16) C 24 s( 0.38%)p31.92( 12.05%)d99.99( 87.57%) 474. (0.00000) RY*(17) C 24 s( 0.57%)p18.01( 10.23%)d99.99( 89.21%) 475. (0.00000) RY*(18) C 24 s( 0.77%)p16.89( 12.95%)d99.99( 86.28%) 476. (0.00168) RY*( 1) H 25 s( 97.73%)p 0.02( 2.27%) -0.0036 0.9886 0.0007 -0.1319 0.0721 -0.0092 477. (0.00024) RY*( 2) H 25 s( 70.12%)p 0.43( 29.88%) 0.0007 -0.0217 0.8371 -0.2074 -0.1518 -0.4824 478. (0.00014) RY*( 3) H 25 s( 21.95%)p 3.56( 78.05%) 0.0002 0.0867 0.4604 0.4347 -0.3076 0.7049 479. (0.00012) RY*( 4) H 25 s( 8.09%)p11.35( 91.91%) 0.0006 -0.0434 0.2812 0.1789 0.9343 0.1190 480. (0.00002) RY*( 5) H 25 s( 2.12%)p46.06( 97.88%) 481. (0.00192) RY*( 1) H 26 s( 99.07%)p 0.01( 0.93%) -0.0029 0.9953 0.0010 -0.0174 0.0878 -0.0362 482. (0.00021) RY*( 2) H 26 s( 39.22%)p 1.55( 60.78%) -0.0006 -0.0261 0.6257 -0.3791 -0.0656 -0.6780 483. (0.00011) RY*( 3) H 26 s( 4.27%)p22.43( 95.73%) 0.0029 0.0492 0.2007 0.8158 -0.4910 -0.2254 484. (0.00011) RY*( 4) H 26 s( 55.68%)p 0.80( 44.32%) 0.0015 0.0185 0.7460 0.0353 0.0616 0.6619 485. (0.00003) RY*( 5) H 26 s( 1.79%)p54.89( 98.21%) 486. (0.00228) RY*( 1) H 27 s( 98.44%)p 0.02( 1.56%) -0.0018 0.9922 -0.0026 -0.0871 0.0128 -0.0887 487. (0.00018) RY*( 2) H 27 s( 82.74%)p 0.21( 17.26%) 0.0019 0.0502 0.9083 0.3836 -0.0540 0.1500 488. (0.00013) RY*( 3) H 27 s( 0.12%)p99.99( 99.88%) 0.0004 0.0218 0.0265 -0.3684 -0.7890 0.4905 489. (0.00011) RY*( 4) H 27 s( 7.79%)p11.84( 92.21%) 0.0050 -0.0377 0.2765 -0.7066 0.5519 0.3439 490. (0.00004) RY*( 5) H 27 s( 10.93%)p 8.15( 89.07%) 491. (0.00284) RY*( 1) C 28 s( 0.43%)p99.99( 93.62%)d13.77( 5.95%) 0.0000 -0.0026 0.0657 0.0005 0.0048 -0.4039 -0.0043 -0.0151 0.7643 0.0010 -0.0010 -0.4342 -0.0056 -0.0225 -0.0234 0.1278 0.0557 -0.0733 -0.0464 0.1272 0.0313 0.1162 0.0293 492. (0.00180) RY*( 2) C 28 s( 7.59%)p11.10( 84.27%)d 1.07( 8.14%) 0.0000 0.0078 0.2753 0.0058 0.0091 -0.8214 -0.0326 0.0035 -0.3656 0.0052 -0.0090 0.1814 0.0150 0.1448 0.0236 0.1864 0.0816 -0.0001 -0.0420 -0.0655 0.0070 -0.0637 -0.0911 493. (0.00064) RY*( 3) C 28 s( 47.24%)p 1.05( 49.44%)d 0.07( 3.32%) 0.0000 0.0114 0.6869 -0.0215 -0.0061 0.1891 0.0314 -0.0055 -0.2955 -0.0558 -0.0085 -0.5909 -0.1340 0.0279 -0.0916 -0.0786 -0.0356 0.0192 0.0441 0.0129 -0.0061 0.0868 0.0807 494. (0.00023) RY*( 4) C 28 s( 4.09%)p 4.34( 17.77%)d19.11( 78.15%) 0.0000 -0.0056 0.2014 -0.0173 -0.0025 0.0273 0.0311 -0.0071 0.0576 -0.1052 0.0020 0.3252 -0.2361 -0.2532 0.0539 0.0267 -0.0883 -0.1160 0.1730 0.1613 -0.0185 0.7015 -0.3796 495. (0.00016) RY*( 5) C 28 s( 6.96%)p 1.40( 9.77%)d11.97( 83.27%) 0.0000 -0.0081 0.2617 0.0320 0.0010 0.0807 -0.0144 0.0000 0.0728 0.0127 0.0213 0.2524 0.1462 0.0201 -0.1032 0.1151 -0.0923 -0.2656 0.0517 0.6707 -0.4116 -0.2995 0.1330 496. (0.00014) RY*( 6) C 28 s( 7.31%)p 5.56( 40.66%)d 7.12( 52.03%) 0.0000 -0.0098 0.2599 -0.0739 -0.0136 -0.0462 -0.0048 0.0009 0.2376 -0.2153 0.0049 0.3552 -0.4186 -0.0195 -0.0503 -0.4128 0.1248 0.4150 -0.2490 0.0227 0.0442 -0.1257 0.2809 497. (0.00010) RY*( 7) C 28 s( 10.93%)p 1.19( 12.96%)d 6.97( 76.11%) 0.0000 -0.0108 0.3303 -0.0055 0.0151 0.0827 0.0391 0.0199 0.2184 0.0923 0.0092 0.2530 0.0164 -0.0279 0.0229 -0.1247 0.0890 -0.6145 0.2055 -0.4190 0.2906 -0.2318 0.0518 498. (0.00006) RY*( 8) C 28 s( 1.13%)p36.72( 41.39%)d50.99( 57.48%) 499. (0.00004) RY*( 9) C 28 s( 9.75%)p 4.41( 43.01%)d 4.85( 47.25%) 500. (0.00003) RY*(10) C 28 s( 1.33%)p11.49( 15.33%)d62.46( 83.34%) 501. (0.00001) RY*(11) C 28 s( 2.46%)p31.36( 77.07%)d 8.33( 20.47%) 502. (0.00000) RY*(12) C 28 s( 1.23%)p 9.26( 11.38%)d71.07( 87.39%) 503. (0.00000) RY*(13) C 28 s( 97.62%)p 0.02( 1.89%)d 0.00( 0.48%) 504. (0.00000) RY*(14) C 28 s( 1.22%)p 8.31( 10.11%)d72.86( 88.67%) 505. (0.00000) RY*(15) C 28 s( 0.27%)p99.99( 77.12%)d84.34( 22.61%) 506. (0.00000) RY*(16) C 28 s( 0.09%)p28.82( 2.52%)d99.99( 97.39%) 507. (0.00000) RY*(17) C 28 s( 0.10%)p44.02( 4.20%)d99.99( 95.70%) 508. (0.00000) RY*(18) C 28 s( 0.32%)p24.56( 7.78%)d99.99( 91.90%) 509. (0.00101) RY*( 1) H 29 s( 95.00%)p 0.05( 5.00%) -0.0030 0.9747 -0.0044 0.1028 0.0396 0.1946 510. (0.00016) RY*( 2) H 29 s( 88.10%)p 0.14( 11.90%) 0.0012 0.0385 0.9378 0.1571 0.1258 -0.2802 511. (0.00014) RY*( 3) H 29 s( 9.94%)p 9.06( 90.06%) 0.0027 -0.0178 0.3148 -0.7563 -0.2014 0.5367 512. (0.00012) RY*( 4) H 29 s( 1.55%)p63.59( 98.45%) -0.0027 0.1244 0.0020 -0.0538 -0.9014 -0.4112 513. (0.00002) RY*( 5) H 29 s( 5.43%)p17.40( 94.57%) 514. (0.00190) RY*( 1) H 30 s( 98.51%)p 0.02( 1.49%) -0.0027 0.9925 0.0011 0.0411 0.0990 0.0586 515. (0.00017) RY*( 2) H 30 s( 66.09%)p 0.51( 33.91%) -0.0002 -0.0445 0.8118 0.2974 0.0169 0.5003 516. (0.00012) RY*( 3) H 30 s( 10.41%)p 8.61( 89.59%) -0.0011 -0.0021 0.3226 -0.8625 0.3892 -0.0240 517. (0.00011) RY*( 4) H 30 s( 24.03%)p 3.16( 75.97%) 0.0022 0.0835 0.4830 0.0250 -0.3926 -0.7778 518. (0.00003) RY*( 5) H 30 s( 0.99%)p99.99( 99.01%) 519. (0.00159) RY*( 1) H 31 s( 97.02%)p 0.03( 2.98%) -0.0039 0.9850 -0.0031 -0.0208 0.0837 0.1495 520. (0.00020) RY*( 2) H 31 s( 84.14%)p 0.19( 15.86%) 0.0007 0.0590 0.9154 -0.1246 -0.3139 -0.2112 521. (0.00013) RY*( 3) H 31 s( 3.99%)p24.05( 96.01%) -0.0021 -0.0929 0.1769 0.4803 -0.2432 0.8187 522. (0.00012) RY*( 4) H 31 s( 12.39%)p 7.07( 87.61%) 0.0023 -0.0644 0.3461 0.3275 0.8767 -0.0139 523. (0.00002) RY*( 5) H 31 s( 2.48%)p39.32( 97.52%) 524. (0.00698) RY*( 1) C 32 s( 1.33%)p71.42( 94.65%)d 3.04( 4.03%) 0.0000 0.0327 0.1102 -0.0062 -0.0166 -0.4064 0.0020 0.0295 0.5036 0.0101 -0.0304 -0.7247 0.0174 0.0060 0.1526 -0.0524 -0.0094 0.0686 0.0563 0.0371 0.0318 0.0523 -0.0333 525. (0.00322) RY*( 2) C 32 s( 0.53%)p99.99( 94.26%)d 9.75( 5.20%) 0.0000 0.0108 0.0721 0.0049 -0.0184 0.7860 -0.0398 -0.0011 0.5675 -0.0062 -0.0030 -0.0297 0.0056 0.0749 0.0062 -0.0388 -0.0813 0.0921 -0.0853 0.0217 -0.1411 0.0422 0.0196 526. (0.00257) RY*( 3) C 32 s( 26.46%)p 2.44( 64.49%)d 0.34( 9.04%) 0.0000 0.0086 0.5141 -0.0174 -0.0175 0.3104 0.0138 0.0208 -0.5446 -0.0109 -0.0041 -0.4984 0.0500 0.0915 -0.0831 -0.0094 0.0763 0.1328 -0.1066 0.0114 0.0373 -0.1479 0.1298 527. (0.00158) RY*( 4) C 32 s( 33.82%)p 0.75( 25.41%)d 1.21( 40.77%) 0.0000 -0.0056 0.5814 -0.0147 0.0033 -0.2627 -0.0116 -0.0018 0.2052 0.0100 -0.0305 0.3765 0.0068 0.5060 -0.1442 -0.0088 0.0617 0.1152 -0.1185 0.1870 0.0670 0.2080 0.1301 528. (0.00059) RY*( 5) C 32 s( 25.33%)p 0.14( 3.55%)d 2.81( 71.12%) 0.0000 -0.0238 0.5023 -0.0203 0.0032 0.0502 0.0894 -0.0056 0.0151 -0.0559 -0.0004 0.1056 0.1019 -0.5329 0.2039 0.1884 -0.0809 -0.3179 0.2364 -0.0784 0.0098 0.3974 -0.1504 529. (0.00054) RY*( 6) C 32 s( 0.03%)p23.23( 0.67%)d99.99( 99.30%) 0.0000 0.0002 0.0146 -0.0087 -0.0075 -0.0515 -0.0203 0.0014 0.0402 -0.0002 0.0010 0.0373 -0.0237 -0.0223 -0.0906 0.4610 0.2989 0.5181 0.3261 -0.4271 -0.3354 0.0313 0.1087 530. (0.00042) RY*( 7) C 32 s( 7.31%)p 0.72( 5.29%)d11.96( 87.40%) 0.0000 -0.0231 0.2570 -0.0807 0.0077 -0.0876 0.0872 0.0114 0.1510 0.0692 -0.0069 0.0774 -0.0615 0.1268 -0.0245 0.0061 -0.1214 -0.4031 -0.0289 -0.4781 -0.1928 -0.6294 -0.1318 531. (0.00034) RY*( 8) C 32 s( 0.29%)p37.85( 11.09%)d99.99( 88.62%) 0.0000 0.0191 -0.0306 0.0403 0.0088 0.0126 0.2300 0.0110 -0.0809 0.1884 0.0031 -0.0051 0.1247 0.1039 0.0149 -0.6838 0.0957 0.0384 0.0602 -0.4896 -0.1200 0.3725 0.0215 532. (0.00028) RY*( 9) C 32 s( 3.19%)p 6.27( 20.00%)d24.09( 76.81%) 0.0000 0.0212 0.1746 0.0308 0.0059 -0.1509 -0.0754 0.0068 0.0665 -0.3304 -0.0094 0.1752 0.1644 -0.4748 0.0086 -0.3798 -0.0030 0.3939 -0.2506 0.1329 -0.2811 -0.2892 -0.0140 533. (0.00017) RY*(10) C 32 s( 0.18%)p99.99( 57.05%)d99.99( 42.77%) 0.0000 0.0033 0.0189 0.0373 -0.0044 0.0147 0.5400 -0.0095 0.1609 0.4796 -0.0031 0.0761 0.1297 -0.2940 -0.0998 0.0604 0.2685 0.0710 -0.0849 0.1094 0.3125 -0.2240 0.2888 534. (0.00006) RY*(11) C 32 s( 0.35%)p41.88( 14.69%)d99.99( 84.96%) 535. (0.00007) RY*(12) C 32 s( 0.53%)p 6.57( 3.47%)d99.99( 96.00%) 536. (0.00005) RY*(13) C 32 s( 0.28%)p69.19( 19.24%)d99.99( 80.48%) 537. (0.00004) RY*(14) C 32 s( 2.90%)p28.63( 82.97%)d 4.87( 14.13%) 538. (0.00004) RY*(15) C 32 s( 0.20%)p33.19( 6.77%)d99.99( 93.03%) 539. (0.00001) RY*(16) C 32 s( 0.00%)p 1.00( 90.16%)d 0.11( 9.83%) 540. (0.00001) RY*(17) C 32 s( 97.29%)p 0.02( 1.87%)d 0.01( 0.84%) 541. (0.00001) RY*(18) C 32 s( 0.21%)p21.70( 4.51%)d99.99( 95.29%) 542. (0.00701) RY*( 1) C 33 s( 2.27%)p39.69( 89.93%)d 3.45( 7.81%) 0.0000 -0.0080 0.1503 0.0035 0.0236 0.8496 -0.0168 0.0132 0.1335 0.0158 0.0045 0.3973 -0.0213 0.0671 0.0626 0.0684 0.0382 -0.0294 0.2021 0.0124 0.1444 -0.0223 -0.0167 543. (0.00426) RY*( 2) C 33 s( 0.29%)p99.99( 96.58%)d10.70( 3.12%) 0.0000 -0.0014 0.0540 -0.0016 0.0078 -0.4116 0.0017 -0.0115 0.6191 0.0049 -0.0076 0.6423 -0.0189 -0.0292 -0.0511 -0.0232 -0.0002 0.0284 -0.0304 0.0698 0.0914 -0.0689 -0.0868 544. (0.00392) RY*( 3) C 33 s( 0.12%)p99.99( 94.07%)d48.31( 5.81%) 0.0000 -0.0031 0.0345 0.0007 -0.0084 -0.1684 0.0114 0.0048 -0.7390 -0.0239 -0.0045 0.6035 0.0341 0.0452 0.1447 -0.0215 -0.1311 0.0557 0.0055 0.0290 -0.0674 -0.0501 -0.0806 545. (0.00196) RY*( 4) C 33 s( 92.31%)p 0.04( 3.65%)d 0.04( 4.04%) 0.0000 -0.0066 0.9607 -0.0060 -0.0127 -0.0953 0.0977 -0.0116 -0.0300 0.0289 -0.0097 -0.1155 0.0494 0.1005 -0.1132 0.0586 -0.0675 -0.0535 -0.0494 0.0327 -0.0310 -0.0420 0.0194 546. (0.00060) RY*( 5) C 33 s( 0.30%)p28.45( 8.48%)d99.99( 91.23%) 0.0000 -0.0006 0.0475 -0.0269 -0.0062 -0.1370 -0.0826 0.0039 -0.0965 -0.2183 0.0000 0.0302 0.0351 -0.0326 0.0288 -0.2553 0.2382 -0.5975 0.2043 -0.2431 0.5090 0.2200 0.1522 547. (0.00054) RY*( 6) C 33 s( 0.07%)p15.46( 1.13%)d99.99( 98.79%) 0.0000 -0.0038 0.0265 0.0038 0.0030 -0.0500 -0.0490 -0.0057 -0.0573 -0.0477 -0.0085 -0.0057 0.0266 -0.3064 -0.2361 0.2393 0.2107 0.1475 0.2868 -0.5956 -0.0023 -0.5009 -0.1640 548. (0.00044) RY*( 7) C 33 s( 0.53%)p32.62( 17.16%)d99.99( 82.32%) 0.0000 0.0038 -0.0495 0.0528 0.0035 0.0694 0.1346 0.0036 -0.0730 -0.2381 -0.0011 0.0822 0.2825 0.2951 -0.4639 -0.0521 0.2582 0.4108 -0.3840 -0.1407 0.2614 0.1659 0.1402 549. (0.00029) RY*( 8) C 33 s( 0.47%)p16.21( 7.64%)d99.99( 91.89%) 0.0000 0.0099 0.0506 0.0453 0.0005 0.0192 0.0535 0.0080 -0.0494 -0.2419 0.0033 0.0070 0.1098 -0.3294 -0.0504 -0.3184 0.4603 0.0857 0.1747 0.5260 -0.1747 -0.2872 0.2590 550. (0.00022) RY*( 9) C 33 s( 0.89%)p22.86( 20.33%)d88.58( 78.78%) 0.0000 0.0152 0.0867 0.0339 0.0079 -0.0664 -0.1139 -0.0096 -0.0107 0.3370 0.0131 -0.1074 -0.2458 0.2738 0.2630 -0.5162 0.1890 0.4337 0.1906 -0.0792 0.2660 -0.0906 -0.1784 551. (0.00013) RY*(10) C 33 s( 0.16%)p57.28( 9.43%)d99.99( 90.40%) 0.0000 -0.0067 -0.0279 0.0286 0.0054 -0.1868 0.1299 0.0044 -0.0382 0.2008 -0.0069 0.0023 -0.0257 0.2063 0.1052 0.5937 0.3014 0.1598 0.4402 0.1612 0.1158 0.2286 0.3101 552. (0.00011) RY*(11) C 33 s( 3.01%)p 0.32( 0.96%)d31.86( 96.03%) 0.0000 0.0189 0.1288 0.1148 -0.0009 0.0193 0.0102 0.0061 -0.0232 -0.0381 -0.0092 -0.0210 0.0809 -0.6376 0.1498 0.0684 0.0572 0.2882 -0.0341 0.0324 0.1762 0.5326 -0.3512 553. (0.00009) RY*(12) C 33 s( 1.55%)p 3.03( 4.71%)d60.30( 93.74%) 554. (0.00007) RY*(13) C 33 s( 1.45%)p11.58( 16.75%)d56.59( 81.81%) 555. (0.00005) RY*(14) C 33 s( 0.42%)p99.99( 59.94%)d93.77( 39.64%) 556. (0.00003) RY*(15) C 33 s( 0.98%)p70.82( 69.40%)d30.23( 29.62%) 557. (0.00001) RY*(16) C 33 s( 0.02%)p99.99( 98.31%)d68.08( 1.66%) 558. (0.00001) RY*(17) C 33 s( 95.09%)p 0.00( 0.45%)d 0.05( 4.46%) 559. (0.00001) RY*(18) C 33 s( 0.13%)p 9.63( 1.22%)d99.99( 98.65%) 560. (0.00555) RY*( 1) C 34 s( 0.99%)p94.45( 93.23%)d 5.86( 5.78%) 0.0000 -0.0206 0.0962 -0.0136 -0.0194 -0.4807 0.0102 -0.0256 -0.8177 0.0011 0.0032 0.1774 0.0044 -0.0090 -0.1121 -0.0252 0.1441 0.0395 0.0100 0.0040 0.1333 0.0226 0.0617 561. (0.00187) RY*( 2) C 34 s( 5.83%)p14.83( 86.42%)d 1.33( 7.76%) 0.0000 0.0165 0.2408 -0.0022 0.0130 -0.7512 -0.0715 -0.0093 0.3293 -0.0274 0.0160 -0.4261 -0.0591 -0.0176 0.0939 0.1944 -0.1238 0.0317 0.0524 0.0818 -0.0250 -0.0489 -0.0433 562. (0.00114) RY*( 3) C 34 s( 0.36%)p99.99( 85.38%)d39.37( 14.26%) 0.0000 -0.0059 0.0592 -0.0090 -0.0033 -0.2804 0.1223 -0.0007 0.3711 -0.0676 -0.0042 0.7861 -0.0011 -0.1042 -0.0045 0.0754 0.0060 0.1130 -0.0413 -0.2752 0.1450 -0.1168 0.0334 563. (0.00071) RY*( 4) C 34 s( 75.32%)p 0.11( 8.47%)d 0.22( 16.22%) 0.0000 -0.0113 0.8669 -0.0384 -0.0165 0.2259 0.1379 -0.0157 0.0054 0.0244 -0.0025 -0.0429 0.1079 0.1318 -0.1234 -0.0713 0.0485 -0.2041 0.1228 -0.1178 0.1452 -0.1619 0.0649 564. (0.00049) RY*( 5) C 34 s( 0.29%)p 2.37( 0.69%)d99.99( 99.02%) 0.0000 0.0001 0.0539 -0.0036 0.0043 -0.0123 0.0663 -0.0033 0.0279 -0.0226 -0.0035 -0.0312 0.0071 0.3819 0.1493 0.1747 0.1122 0.1175 0.0950 -0.3776 -0.1019 0.7184 0.2950 565. (0.00044) RY*( 6) C 34 s( 3.89%)p 3.24( 12.60%)d21.49( 83.51%) 0.0000 -0.0160 0.1964 -0.0028 -0.0138 0.1439 0.0927 -0.0132 -0.1613 -0.0853 -0.0040 0.2266 0.1082 -0.1446 0.1823 0.6381 -0.3454 -0.0154 -0.0090 0.3867 -0.2825 0.1318 -0.0867 566. (0.00025) RY*( 7) C 34 s( 6.24%)p 2.54( 15.82%)d12.49( 77.94%) 0.0000 0.0089 0.2440 -0.0531 -0.0062 0.0509 -0.2400 -0.0027 0.0282 0.1370 -0.0063 0.0541 -0.2747 0.1061 -0.2298 -0.0923 0.0317 0.5534 -0.4592 0.1654 -0.3337 -0.0573 0.2159 567. (0.00017) RY*( 8) C 34 s( 2.37%)p13.94( 33.00%)d27.31( 64.63%) 0.0000 0.0227 0.1275 0.0831 -0.0002 -0.0522 0.4630 0.0034 -0.0312 -0.0371 -0.0008 -0.0559 0.3277 -0.2038 0.3655 -0.4548 -0.0292 0.3504 -0.1274 0.0101 -0.1855 0.1372 -0.2667 568. (0.00012) RY*( 9) C 34 s( 7.02%)p 2.76( 19.38%)d10.49( 73.61%) 0.0000 -0.0102 -0.0128 0.2644 -0.0128 0.0521 -0.0448 0.0070 -0.0897 0.3519 -0.0165 0.0852 -0.2224 0.4167 0.4433 0.0111 -0.1547 0.2943 0.3819 0.0262 0.1080 -0.3012 -0.0796 569. (0.00006) RY*(10) C 34 s( 0.37%)p42.38( 15.66%)d99.99( 83.97%) 570. (0.00002) RY*(11) C 34 s( 8.26%)p 4.33( 35.78%)d 6.78( 55.96%) 571. (0.00003) RY*(12) C 34 s( 0.11%)p62.04( 6.88%)d99.99( 93.01%) 572. (0.00003) RY*(13) C 34 s( 4.16%)p18.09( 75.33%)d 4.93( 20.51%) 573. (0.00003) RY*(14) C 34 s( 1.00%)p11.09( 11.05%)d88.22( 87.95%) 574. (0.00000) RY*(15) C 34 s( 4.24%)p18.75( 79.57%)d 3.81( 16.18%) 575. (0.00000) RY*(16) C 34 s( 0.18%)p19.51( 3.52%)d99.99( 96.30%) 576. (0.00000) RY*(17) C 34 s( 79.08%)p 0.18( 14.21%)d 0.08( 6.72%) 577. (0.00000) RY*(18) C 34 s( 0.44%)p 7.08( 3.12%)d99.99( 96.44%) 578. (0.00283) RY*( 1) H 35 s( 99.22%)p 0.01( 0.78%) -0.0029 0.9961 -0.0010 0.0669 0.0577 -0.0020 579. (0.00029) RY*( 2) H 35 s( 82.78%)p 0.21( 17.22%) 0.0029 0.0203 0.9096 -0.1619 -0.1344 0.3576 580. (0.00025) RY*( 3) H 35 s( 7.64%)p12.09( 92.36%) 0.0012 -0.0029 0.2764 0.4563 -0.4984 -0.6834 581. (0.00007) RY*( 4) H 35 s( 3.33%)p29.06( 96.67%) 582. (0.00004) RY*( 5) H 35 s( 7.06%)p13.17( 92.94%) 583. (0.00540) RY*( 1) C 36 s( 0.58%)p99.99( 89.40%)d17.16( 10.01%) 0.0000 -0.0266 0.0614 -0.0369 0.0168 -0.4624 -0.0075 -0.0215 0.5438 0.0099 0.0253 -0.6188 -0.0113 -0.0769 0.2392 -0.0673 -0.0310 0.0458 0.0971 0.0083 0.0148 0.0575 -0.1281 584. (0.00189) RY*( 2) C 36 s( 0.02%)p99.99( 99.81%)d10.37( 0.17%) 0.0000 -0.0001 0.0130 -0.0007 -0.0282 -0.7172 0.1367 -0.0277 -0.6648 0.1369 -0.0044 -0.0474 0.0205 0.0015 -0.0059 0.0214 0.0153 0.0081 0.0186 0.0127 0.0163 0.0132 0.0017 585. (0.00104) RY*( 3) C 36 s( 0.12%)p99.99( 84.82%)d99.99( 15.05%) 0.0000 0.0008 0.0350 -0.0007 0.0015 -0.4260 -0.0847 0.0019 0.4161 0.0569 -0.0001 0.6883 0.0968 0.1827 -0.0691 0.0253 0.0145 -0.0298 0.0448 -0.0401 -0.0210 0.3104 -0.1011 586. (0.00071) RY*( 4) C 36 s( 56.33%)p 0.07( 3.68%)d 0.71( 40.00%) 0.0000 -0.0020 0.7505 -0.0033 0.0034 0.1105 -0.0318 -0.0041 -0.1046 0.0405 0.0074 0.0953 -0.0425 -0.3812 0.2743 0.2091 -0.0527 -0.1241 0.2351 -0.1563 -0.0436 0.1639 -0.0952 587. (0.00044) RY*( 5) C 36 s( 1.39%)p 0.35( 0.49%)d70.59( 98.12%) 0.0000 -0.0003 0.1172 0.0133 0.0040 -0.0080 -0.0277 -0.0033 -0.0108 0.0025 -0.0063 0.0616 0.0085 -0.0505 0.0921 -0.3718 -0.2197 -0.5619 -0.1890 0.5681 0.3159 -0.0284 -0.0939 588. (0.00025) RY*( 6) C 36 s( 16.35%)p 0.24( 3.99%)d 4.87( 79.66%) 0.0000 -0.0214 0.3867 -0.1163 0.0135 -0.0558 0.0700 -0.0163 0.0631 -0.1296 0.0173 -0.0461 0.0908 0.6476 -0.0888 0.2322 -0.1670 -0.0960 0.1552 0.0152 0.0557 -0.4809 0.1398 589. (0.00018) RY*( 7) C 36 s( 0.08%)p99.99( 14.02%)d99.99( 85.91%) 0.0000 -0.0010 0.0221 -0.0163 -0.0003 0.0356 0.2743 -0.0019 0.0369 0.2413 0.0008 0.0042 0.0637 0.0225 0.0689 0.0849 -0.4970 0.0385 -0.3686 0.1240 -0.6578 0.0068 -0.1189 590. (0.00008) RY*( 8) C 36 s( 22.08%)p 0.02( 0.52%)d 3.51( 77.41%) 591. (0.00006) RY*( 9) C 36 s( 0.16%)p99.99( 53.75%)d99.99( 46.09%) 592. (0.00005) RY*(10) C 36 s( 2.46%)p 7.13( 17.50%)d32.60( 80.04%) 593. (0.00003) RY*(11) C 36 s( 13.55%)p 3.38( 45.75%)d 3.00( 40.71%) 594. (0.00003) RY*(12) C 36 s( 1.24%)p25.97( 32.15%)d53.79( 66.61%) 595. (0.00002) RY*(13) C 36 s( 1.16%)p48.25( 55.85%)d37.15( 43.00%) 596. (0.00001) RY*(14) C 36 s( 6.38%)p10.80( 68.89%)d 3.88( 24.73%) 597. (0.00001) RY*(15) C 36 s( 2.71%)p 2.63( 7.12%)d33.33( 90.17%) 598. (0.00000) RY*(16) C 36 s( 74.38%)p 0.17( 12.93%)d 0.17( 12.68%) 599. (0.00001) RY*(17) C 36 s( 0.83%)p 8.35( 6.94%)d99.99( 92.22%) 600. (0.00000) RY*(18) C 36 s( 0.34%)p 7.20( 2.48%)d99.99( 97.18%) 601. (0.00185) RY*( 1) H 37 s( 99.01%)p 0.01( 0.99%) 0.0018 0.9950 0.0025 0.0467 -0.0562 0.0674 602. (0.00024) RY*( 2) H 37 s( 2.26%)p43.25( 97.74%) 0.0003 -0.0051 0.1502 -0.4978 0.4044 0.7524 603. (0.00021) RY*( 3) H 37 s( 90.76%)p 0.10( 9.24%) 0.0029 -0.0284 0.9523 0.2050 -0.2158 0.0613 604. (0.00006) RY*( 4) H 37 s( 0.00%)p 1.00(100.00%) 605. (0.00004) RY*( 5) H 37 s( 7.99%)p11.51( 92.01%) 606. (0.00535) RY*( 1) C 38 s( 0.94%)p98.59( 92.88%)d 6.55( 6.17%) 0.0000 -0.0210 0.0938 -0.0138 0.0243 0.8125 -0.0049 0.0196 0.3974 -0.0136 0.0092 0.3308 0.0033 -0.0139 -0.0793 -0.0363 -0.0646 0.0271 -0.1551 -0.0056 -0.1555 0.0208 0.0180 607. (0.00190) RY*( 2) C 38 s( 7.72%)p10.78( 83.24%)d 1.17( 9.04%) 0.0000 0.0158 0.2774 0.0001 0.0101 -0.1482 0.0322 -0.0157 0.7523 0.0879 0.0133 -0.4837 -0.0354 0.0213 0.0716 -0.0029 -0.0331 -0.1567 0.1438 -0.1608 0.0728 -0.0834 -0.0184 608. (0.00101) RY*( 3) C 38 s( 0.01%)p 1.00( 85.06%)d 0.18( 14.94%) 0.0000 0.0009 0.0080 -0.0015 -0.0038 0.4689 -0.0323 0.0006 -0.3681 0.0335 0.0040 -0.6976 0.0798 0.1100 0.0182 0.1325 -0.0640 0.0386 -0.0376 -0.1801 0.0886 0.2665 -0.0324 609. (0.00080) RY*( 4) C 38 s( 75.42%)p 0.13( 10.09%)d 0.19( 14.49%) 0.0000 -0.0148 0.8676 -0.0365 0.0181 -0.0478 -0.0178 0.0170 -0.2366 -0.1759 -0.0014 0.0668 0.0797 0.0591 -0.0643 0.2368 -0.1567 -0.0180 -0.0041 0.1325 -0.1386 -0.1288 0.0538 610. (0.00046) RY*( 5) C 38 s( 0.41%)p26.37( 10.70%)d99.99( 88.89%) 0.0000 -0.0142 0.0575 0.0234 0.0116 0.1595 0.0580 0.0099 -0.1878 -0.0592 -0.0031 0.1849 0.0709 -0.2327 0.0001 -0.0033 0.1659 -0.3763 0.3751 -0.5890 0.2738 -0.3157 -0.0587 611. (0.00046) RY*( 6) C 38 s( 1.18%)p 2.92( 3.45%)d80.68( 95.37%) 0.0000 -0.0060 0.1085 -0.0017 0.0009 -0.0150 0.0453 0.0109 -0.0217 -0.0039 0.0057 0.1776 -0.0050 0.4124 0.1877 -0.2711 -0.0318 -0.5466 -0.0130 0.0820 0.2639 0.4850 0.2515 612. (0.00027) RY*( 7) C 38 s( 4.60%)p 5.94( 27.37%)d14.78( 68.03%) 0.0000 0.0042 0.2135 -0.0214 0.0013 -0.0082 -0.1452 0.0085 -0.0738 0.3921 -0.0039 0.0006 -0.3054 0.2808 -0.4355 -0.3330 0.3280 0.2689 -0.1182 -0.1800 0.1766 -0.1254 0.1668 613. (0.00017) RY*( 8) C 38 s( 4.39%)p 6.21( 27.30%)d15.54( 68.30%) 0.0000 0.0233 0.2060 0.0314 -0.0009 -0.0340 -0.0157 0.0021 0.0824 -0.4232 0.0011 0.0344 0.2907 -0.1696 0.1728 -0.3689 0.2928 0.4468 -0.0156 -0.0849 0.2749 0.2965 -0.1789 614. (0.00013) RY*( 9) C 38 s( 7.00%)p 1.96( 13.70%)d11.33( 79.30%) 0.0000 -0.0079 -0.0089 0.2642 -0.0065 0.0482 -0.2877 0.0173 -0.0336 0.0099 -0.0123 0.1125 -0.1937 0.4679 0.4408 -0.0908 -0.3163 0.2637 0.2888 -0.1311 -0.0234 -0.1772 -0.2634 615. (0.00009) RY*(10) C 38 s( 1.35%)p 9.43( 12.78%)d63.38( 85.87%) 616. (0.00002) RY*(11) C 38 s( 3.98%)p12.46( 49.57%)d11.67( 46.45%) 617. (0.00003) RY*(12) C 38 s( 1.75%)p 9.17( 16.02%)d47.05( 82.23%) 618. (0.00003) RY*(13) C 38 s( 2.22%)p 9.06( 20.16%)d34.88( 77.61%) 619. (0.00001) RY*(14) C 38 s( 2.46%)p12.56( 30.91%)d27.08( 66.63%) 620. (0.00000) RY*(15) C 38 s( 0.34%)p99.99( 94.63%)d15.03( 5.04%) 621. (0.00000) RY*(16) C 38 s( 0.39%)p15.21( 5.89%)d99.99( 93.72%) 622. (0.00001) RY*(17) C 38 s( 85.25%)p 0.10( 8.21%)d 0.08( 6.54%) 623. (0.00000) RY*(18) C 38 s( 0.73%)p11.19( 8.14%)d99.99( 91.14%) 624. (0.00310) RY*( 1) H 39 s( 99.26%)p 0.01( 0.74%) -0.0031 0.9963 -0.0004 -0.0510 -0.0694 -0.0028 625. (0.00027) RY*( 2) H 39 s( 78.37%)p 0.28( 21.63%) 0.0031 0.0155 0.8851 0.0877 0.1351 0.4364 626. (0.00027) RY*( 3) H 39 s( 9.24%)p 9.83( 90.76%) 0.0014 0.0003 0.3039 0.6030 -0.4163 -0.6088 627. (0.00007) RY*( 4) H 39 s( 3.60%)p26.82( 96.40%) 628. (0.00004) RY*( 5) H 39 s( 9.57%)p 9.45( 90.43%) 629. (0.00732) RY*( 1) C 40 s( 0.02%)p99.99( 92.95%)d99.99( 7.03%) 0.0000 -0.0069 0.0113 0.0044 -0.0157 -0.3579 -0.0065 -0.0280 -0.7977 0.0181 -0.0019 0.4043 -0.0171 0.0240 0.0882 0.0624 -0.1709 -0.0451 0.0043 -0.0284 -0.1400 -0.0324 -0.0730 630. (0.00463) RY*( 2) C 40 s( 1.81%)p52.49( 94.76%)d 1.90( 3.44%) 0.0000 -0.0022 0.1343 0.0020 0.0025 0.3102 0.0278 0.0119 0.2942 -0.0195 -0.0058 0.8737 0.0096 -0.0034 0.0544 -0.0132 0.0529 0.0650 0.1248 -0.0301 0.0502 -0.0361 -0.0625 631. (0.00400) RY*( 3) C 40 s( 1.02%)p92.18( 94.31%)d 4.56( 4.67%) 0.0000 0.0036 0.1008 0.0077 -0.0061 0.8380 -0.0003 0.0047 -0.4583 -0.0243 -0.0017 -0.1697 0.0373 0.0990 0.1425 -0.0571 -0.0424 -0.0153 0.0176 -0.0047 0.0942 0.0305 0.0339 632. (0.00197) RY*( 4) C 40 s( 89.57%)p 0.04( 3.14%)d 0.08( 7.28%) 0.0000 -0.0096 0.9463 -0.0075 0.0135 -0.1064 -0.0286 0.0104 0.0287 -0.0887 -0.0026 -0.0968 0.0308 0.1290 -0.1259 0.1038 -0.0573 -0.0817 -0.0037 0.0360 -0.0350 -0.1188 0.0545 633. (0.00065) RY*( 5) C 40 s( 0.04%)p99.99( 10.00%)d99.99( 89.96%) 0.0000 -0.0013 0.0146 0.0153 0.0009 -0.1460 -0.2228 -0.0020 -0.0819 -0.0880 0.0017 -0.0189 -0.1192 0.1557 0.0133 -0.4275 0.2712 -0.1729 0.2618 -0.4526 0.5232 -0.2045 -0.0108 634. (0.00048) RY*( 6) C 40 s( 0.07%)p11.53( 0.83%)d99.99( 99.10%) 0.0000 -0.0004 0.0265 0.0043 0.0058 -0.0470 -0.0245 -0.0044 -0.0032 -0.0611 -0.0051 0.0204 -0.0352 0.3682 0.0671 0.1064 0.2327 0.1863 0.1442 -0.3616 -0.2653 0.6067 0.4009 635. (0.00044) RY*( 7) C 40 s( 0.39%)p49.49( 19.20%)d99.99( 80.41%) 0.0000 -0.0069 0.0461 -0.0413 0.0064 -0.0280 -0.2260 0.0016 0.1009 0.2204 0.0012 -0.0857 -0.2721 -0.1013 0.4759 0.3819 -0.1690 -0.2775 0.4742 0.0839 0.1176 0.1955 -0.1788 636. (0.00028) RY*( 8) C 40 s( 0.59%)p13.96( 8.26%)d99.99( 91.15%) 0.0000 0.0061 0.0741 0.0196 -0.0016 -0.0061 -0.1710 0.0012 0.0246 0.0048 0.0125 -0.0595 -0.2212 -0.2209 0.2982 0.1707 -0.1794 0.6748 -0.2121 -0.3696 0.0746 -0.2595 0.0518 637. (0.00026) RY*( 9) C 40 s( 0.78%)p18.98( 14.73%)d99.99( 84.50%) 0.0000 0.0170 0.0862 0.0059 0.0088 -0.0386 -0.3147 -0.0117 0.0281 0.1301 0.0079 -0.0330 -0.1663 0.2627 0.1150 -0.5561 -0.0259 0.3436 0.0477 0.3600 -0.2284 0.1538 -0.3564 638. (0.00013) RY*(10) C 40 s( 1.89%)p 3.87( 7.33%)d47.94( 90.77%) 0.0000 0.0041 0.0236 0.1355 -0.0110 0.0776 -0.1782 -0.0001 0.1474 -0.0991 -0.0099 0.0164 -0.0592 -0.1825 0.1456 -0.2980 -0.3509 -0.4568 -0.3037 -0.4133 -0.4004 0.0853 -0.0439 639. (0.00009) RY*(11) C 40 s( 0.06%)p99.99( 10.71%)d99.99( 89.24%) 640. (0.00009) RY*(12) C 40 s( 6.40%)p 2.22( 14.21%)d12.40( 79.39%) 641. (0.00006) RY*(13) C 40 s( 1.12%)p42.01( 47.24%)d45.91( 51.63%) 642. (0.00003) RY*(14) C 40 s( 0.23%)p99.99( 81.29%)d80.18( 18.48%) 643. (0.00002) RY*(15) C 40 s( 0.04%)p59.01( 2.47%)d99.99( 97.48%) 644. (0.00002) RY*(16) C 40 s( 3.16%)p 1.30( 4.10%)d29.34( 92.74%) 645. (0.00001) RY*(17) C 40 s( 92.77%)p 0.01( 0.58%)d 0.07( 6.64%) 646. (0.00000) RY*(18) C 40 s( 0.09%)p99.99( 94.04%)d65.75( 5.87%) 647. (0.00509) RY*( 1) C 41 s( 1.09%)p87.05( 95.03%)d 3.55( 3.88%) 0.0000 0.0007 0.1045 -0.0016 0.0011 -0.0527 -0.0154 0.0137 0.8049 -0.0149 -0.0158 -0.5448 0.0447 0.0273 0.0137 -0.0674 0.0003 0.1041 -0.0826 -0.0504 0.0333 -0.1070 0.0231 648. (0.00204) RY*( 2) C 41 s( 10.28%)p 8.10( 83.23%)d 0.63( 6.49%) 0.0000 -0.0083 0.3205 -0.0039 -0.0022 0.2204 0.0463 0.0089 -0.5202 -0.1170 -0.0045 -0.7051 -0.0057 -0.0280 0.0854 -0.0892 -0.0448 0.0695 -0.0723 0.1806 0.0059 -0.0227 -0.0599 649. (0.00182) RY*( 3) C 41 s( 5.76%)p13.28( 76.54%)d 3.07( 17.69%) 0.0000 -0.0139 0.2395 0.0092 -0.0051 -0.8548 0.0366 -0.0006 -0.1414 0.0104 -0.0042 -0.1065 0.0431 0.1843 -0.1877 0.2615 0.1037 -0.0207 0.0693 0.1030 0.0295 -0.0987 0.0463 650. (0.00086) RY*( 4) C 41 s( 69.69%)p 0.17( 11.91%)d 0.26( 18.40%) 0.0000 0.0021 0.8346 -0.0192 0.0031 0.0678 -0.0596 0.0081 0.0953 0.0182 -0.0035 0.3119 0.0646 -0.0563 0.2378 0.0190 -0.1549 -0.0436 -0.0082 -0.2339 -0.1287 -0.0510 -0.1554 651. (0.00059) RY*( 5) C 41 s( 2.28%)p 9.83( 22.44%)d32.96( 75.27%) 0.0000 0.0029 0.1479 -0.0308 -0.0141 0.3220 0.2800 0.0044 0.0316 -0.0562 0.0079 -0.0374 -0.1911 0.2272 -0.4314 0.5308 0.2439 0.0895 0.0264 -0.2842 0.1849 0.2173 -0.0544 652. (0.00037) RY*( 6) C 41 s( 3.54%)p 4.12( 14.61%)d23.09( 81.84%) 0.0000 0.0046 0.1872 -0.0199 -0.0042 0.2481 0.1447 -0.0079 0.1188 0.1953 -0.0112 0.1047 0.0149 0.1549 -0.3136 -0.1440 0.2108 -0.3393 0.2559 0.5647 -0.1016 -0.3459 0.0379 653. (0.00033) RY*( 7) C 41 s( 1.33%)p11.32( 15.10%)d62.65( 83.57%) 0.0000 -0.0014 0.1149 0.0118 0.0156 -0.1233 -0.0760 -0.0038 0.0407 -0.2289 0.0136 -0.0465 -0.2708 -0.1248 -0.2295 -0.3729 0.0362 -0.6181 -0.1300 -0.0980 0.1892 0.4266 0.0266 654. (0.00027) RY*( 8) C 41 s( 0.22%)p59.20( 13.32%)d99.99( 86.46%) 0.0000 0.0007 0.0343 0.0328 0.0046 -0.0492 0.0162 -0.0033 0.0127 0.1918 -0.0074 0.1113 0.2847 0.0439 -0.3624 -0.2478 -0.0397 0.2961 -0.4213 0.2055 0.0870 0.2216 -0.5516 655. (0.00018) RY*( 9) C 41 s( 1.18%)p25.74( 30.26%)d58.35( 68.57%) 0.0000 0.0004 0.1034 -0.0327 -0.0065 0.0696 -0.3955 -0.0087 0.1024 -0.3258 -0.0086 0.1534 -0.0305 0.0979 0.2948 0.2209 0.2724 0.1302 -0.1248 0.5027 0.3743 0.1886 0.0736 656. (0.00015) RY*(10) C 41 s( 0.33%)p 6.00( 1.95%)d99.99( 97.72%) 0.0000 -0.0008 0.0251 0.0512 -0.0017 -0.0021 0.0426 -0.0049 0.0284 -0.1179 -0.0053 0.0237 -0.0488 0.6514 0.0382 -0.2869 -0.3796 0.1976 0.4259 0.0433 0.0090 0.3159 0.0536 657. (0.00013) RY*(11) C 41 s( 3.18%)p 8.84( 28.11%)d21.61( 68.71%) 0.0000 0.0009 0.0891 0.1544 0.0021 0.0455 0.3254 -0.0033 0.0467 -0.2197 0.0002 0.0967 0.3367 -0.1471 -0.1743 0.1200 -0.3439 0.0312 -0.2959 0.2053 -0.1158 0.1595 0.5769 658. (0.00010) RY*(12) C 41 s( 1.34%)p39.94( 53.57%)d33.61( 45.09%) 659. (0.00007) RY*(13) C 41 s( 1.41%)p 6.78( 9.54%)d63.27( 89.05%) 660. (0.00004) RY*(14) C 41 s( 5.97%)p10.61( 63.33%)d 5.14( 30.70%) 661. (0.00003) RY*(15) C 41 s( 1.76%)p19.57( 34.48%)d36.18( 63.76%) 662. (0.00002) RY*(16) C 41 s( 2.38%)p 1.74( 4.15%)d39.31( 93.48%) 663. (0.00002) RY*(17) C 41 s( 0.35%)p93.83( 32.39%)d99.99( 67.26%) 664. (0.00000) RY*(18) C 41 s( 87.92%)p 0.12( 10.22%)d 0.02( 1.87%) 665. (0.00563) RY*( 1) H 42 s( 99.73%)p 0.00( 0.27%) -0.0061 0.9986 0.0041 0.0006 -0.0285 0.0437 666. (0.00051) RY*( 2) H 42 s( 85.20%)p 0.17( 14.80%) -0.0075 -0.0233 0.9227 -0.0316 -0.2796 0.2624 667. (0.00023) RY*( 3) H 42 s( 0.93%)p99.99( 99.07%) -0.0004 0.0034 0.0962 -0.4898 0.7611 0.4141 668. (0.00018) RY*( 4) H 42 s( 1.43%)p69.09( 98.57%) -0.0008 0.0046 0.1194 0.8678 0.4524 0.1672 669. (0.00006) RY*( 5) H 42 s( 12.74%)p 6.85( 87.26%) 670. (0.00298) RY*( 1) C 43 s( 0.08%)p99.99( 93.38%)d86.19( 6.54%) 0.0000 -0.0009 0.0275 0.0011 -0.0046 -0.0363 -0.0074 -0.0114 -0.9597 -0.0162 0.0076 0.1046 -0.0091 -0.1628 -0.0301 -0.0318 0.0306 0.1464 0.0311 -0.0799 -0.0609 -0.0415 -0.0431 671. (0.00220) RY*( 2) C 43 s( 1.27%)p71.76( 90.99%)d 6.11( 7.75%) 0.0000 0.0011 0.1126 0.0012 0.0089 0.7144 0.0100 0.0016 0.0370 0.0061 0.0119 0.6299 -0.0302 0.0566 -0.0108 0.0469 0.0320 0.0483 -0.0261 0.1871 0.0056 -0.1417 -0.1129 672. (0.00128) RY*( 3) C 43 s( 50.49%)p 0.97( 48.83%)d 0.01( 0.68%) 0.0000 0.0103 0.7102 -0.0191 -0.0129 0.3924 -0.0496 0.0049 -0.0510 0.0240 0.0087 -0.5699 0.0599 -0.0320 0.0146 -0.0204 -0.0309 0.0280 0.0022 0.0433 -0.0294 -0.0023 0.0260 673. (0.00054) RY*( 4) C 43 s( 43.13%)p 1.25( 53.78%)d 0.07( 3.10%) 0.0000 -0.0134 0.6566 -0.0034 0.0026 -0.5351 -0.0681 -0.0002 0.1095 0.1000 -0.0012 0.4645 0.0948 -0.1026 0.0174 0.0859 -0.0175 0.0231 0.0038 -0.0018 0.0075 -0.1086 -0.0094 674. (0.00024) RY*( 5) C 43 s( 0.22%)p28.17( 6.16%)d99.99( 93.62%) 0.0000 0.0010 0.0447 -0.0138 -0.0027 0.0220 -0.1315 -0.0060 0.0486 0.0945 0.0067 0.0684 0.1666 0.2444 -0.1513 -0.3578 0.1385 0.4813 -0.4240 -0.3173 0.1940 0.3754 -0.1253 675. (0.00017) RY*( 6) C 43 s( 0.53%)p10.28( 5.41%)d99.99( 94.07%) 0.0000 -0.0005 0.0578 -0.0439 0.0116 -0.1085 -0.0800 0.0113 -0.1431 -0.0658 0.0059 0.0043 0.1037 0.7398 -0.4619 -0.0192 0.0127 -0.1347 0.1593 0.3150 -0.1280 0.0003 0.1429 676. (0.00013) RY*( 7) C 43 s( 0.66%)p44.56( 29.41%)d99.99( 69.93%) 0.0000 -0.0009 0.0244 0.0775 0.0200 -0.0290 0.3099 -0.0098 0.0076 0.1052 0.0068 -0.0990 -0.4192 0.2461 -0.1661 0.4728 -0.1063 0.3362 -0.1791 -0.2488 0.1623 -0.3780 0.0006 677. (0.00009) RY*( 8) C 43 s( 0.76%)p 9.09( 6.95%)d99.99( 92.29%) 678. (0.00004) RY*( 9) C 43 s( 0.66%)p 7.13( 4.69%)d99.99( 94.65%) 679. (0.00003) RY*(10) C 43 s( 0.62%)p99.99( 84.00%)d24.86( 15.38%) 680. (0.00004) RY*(11) C 43 s( 0.90%)p15.67( 14.07%)d94.72( 85.04%) 681. (0.00000) RY*(12) C 43 s( 0.06%)p82.80( 4.74%)d99.99( 95.20%) 682. (0.00001) RY*(13) C 43 s( 1.08%)p43.95( 47.58%)d47.41( 51.34%) 683. (0.00000) RY*(14) C 43 s( 0.15%)p20.88( 3.04%)d99.99( 96.81%) 684. (0.00001) RY*(15) C 43 s( 1.25%)p75.27( 94.44%)d 3.43( 4.31%) 685. (0.00001) RY*(16) C 43 s( 0.03%)p79.46( 2.59%)d99.99( 97.38%) 686. (0.00000) RY*(17) C 43 s( 0.42%)p22.46( 9.36%)d99.99( 90.22%) 687. (0.00000) RY*(18) C 43 s( 97.73%)p 0.01( 0.90%)d 0.01( 1.37%) 688. (0.00179) RY*( 1) H 44 s( 98.50%)p 0.02( 1.50%) -0.0031 0.9925 0.0037 0.0619 0.0119 -0.1051 689. (0.00028) RY*( 2) H 44 s( 69.06%)p 0.45( 30.94%) 0.0006 -0.0439 0.8299 0.5031 -0.2087 -0.1130 690. (0.00017) RY*( 3) H 44 s( 0.46%)p99.99( 99.54%) -0.0007 0.0148 0.0663 -0.5055 -0.8232 -0.2493 691. (0.00011) RY*( 4) H 44 s( 30.29%)p 2.30( 69.71%) 0.0011 0.0738 0.5454 -0.6684 0.3463 0.3611 692. (0.00003) RY*( 5) H 44 s( 1.72%)p57.15( 98.28%) 693. (0.00276) RY*( 1) H 45 s( 98.98%)p 0.01( 1.02%) -0.0021 0.9949 -0.0012 0.0737 0.0530 -0.0439 694. (0.00032) RY*( 2) H 45 s( 77.75%)p 0.29( 22.25%) -0.0015 0.0126 0.8817 0.1895 -0.4269 0.0654 695. (0.00013) RY*( 3) H 45 s( 9.41%)p 9.62( 90.59%) 0.0025 0.0391 0.3043 -0.5074 0.5009 0.6305 696. (0.00008) RY*( 4) H 45 s( 11.04%)p 8.06( 88.96%) 697. (0.00005) RY*( 5) H 45 s( 2.83%)p34.38( 97.17%) 698. (0.00318) RY*( 1) H 46 s( 99.45%)p 0.01( 0.55%) -0.0011 0.9972 -0.0002 0.0161 -0.0271 -0.0672 699. (0.00023) RY*( 2) H 46 s( 39.72%)p 1.52( 60.28%) -0.0011 -0.0021 0.6302 0.7630 0.0873 0.1140 700. (0.00013) RY*( 3) H 46 s( 1.11%)p89.47( 98.89%) -0.0002 0.0598 0.0865 -0.1836 -0.2515 0.9444 701. (0.00012) RY*( 4) H 46 s( 51.11%)p 0.96( 48.89%) 0.0051 0.0121 0.7148 -0.6124 0.3225 -0.0994 702. (0.00005) RY*( 5) H 46 s( 8.63%)p10.58( 91.37%) 703. (0.00299) RY*( 1) C 47 s( 0.44%)p99.99( 93.03%)d14.81( 6.53%) 0.0000 0.0001 0.0664 0.0023 -0.0123 0.8647 -0.0004 -0.0058 0.0496 0.0055 0.0043 -0.4237 -0.0199 -0.2061 -0.0384 -0.0831 -0.0361 0.0984 0.0432 0.0210 0.0263 0.0209 0.0036 704. (0.00207) RY*( 2) C 47 s( 1.35%)p68.01( 91.53%)d 5.29( 7.12%) 0.0000 0.0062 0.1158 0.0031 0.0067 -0.4364 0.0072 0.0001 0.0286 0.0182 0.0118 -0.8493 -0.0460 0.0805 0.0341 0.0286 -0.0010 0.2297 0.0681 0.0551 0.0391 -0.0077 0.0262 705. (0.00065) RY*( 3) C 47 s( 53.50%)p 0.83( 44.27%)d 0.04( 2.23%) 0.0000 0.0110 0.7311 -0.0165 -0.0007 -0.0040 0.0464 -0.0129 -0.6526 -0.1024 -0.0051 0.0410 0.0481 -0.0681 -0.0266 -0.0133 -0.0155 -0.0528 -0.0581 -0.0891 -0.0126 -0.0229 -0.0422 706. (0.00023) RY*( 4) C 47 s( 2.19%)p 5.60( 12.25%)d39.10( 85.56%) 0.0000 -0.0055 0.1471 -0.0150 -0.0133 -0.1712 0.0061 0.0073 0.2685 -0.1410 -0.0070 0.0097 -0.0288 -0.6546 0.4302 -0.3438 0.1599 -0.1184 -0.0769 -0.0777 0.0098 0.2322 -0.1352 707. (0.00019) RY*( 5) C 47 s( 0.95%)p35.89( 33.98%)d68.73( 65.07%) 0.0000 0.0028 -0.0596 0.0768 -0.0057 0.0106 -0.0375 0.0093 -0.2262 0.5267 0.0066 0.0831 -0.0509 0.0819 0.0190 -0.1851 0.1511 0.3204 -0.0817 0.3451 -0.0080 0.5168 -0.3017 708. (0.00013) RY*( 6) C 47 s( 19.50%)p 1.47( 28.75%)d 2.65( 51.74%) 0.0000 -0.0116 0.4414 -0.0069 0.0057 0.0224 -0.0674 0.0150 0.5164 -0.1062 -0.0099 0.0350 0.0542 0.2205 -0.2456 0.2858 -0.1660 -0.1161 -0.0796 -0.0375 0.1275 0.4500 -0.2435 709. (0.00014) RY*( 7) C 47 s( 5.05%)p 0.95( 4.79%)d17.85( 90.16%) 0.0000 -0.0084 0.2242 -0.0135 0.0081 -0.0082 0.1056 0.0183 0.1765 0.0227 0.0202 0.0612 -0.0211 -0.1378 0.0843 0.1802 -0.1206 -0.0510 -0.0757 0.7858 -0.3588 -0.2302 0.1448 710. (0.00009) RY*( 8) C 47 s( 1.08%)p22.42( 24.22%)d69.14( 74.70%) 711. (0.00005) RY*( 9) C 47 s( 0.72%)p31.45( 22.49%)d99.99( 76.79%) 712. (0.00003) RY*(10) C 47 s( 10.46%)p 1.29( 13.52%)d 7.27( 76.02%) 713. (0.00001) RY*(11) C 47 s( 3.49%)p 7.00( 24.41%)d20.67( 72.11%) 714. (0.00000) RY*(12) C 47 s( 0.40%)p 9.22( 3.73%)d99.99( 95.87%) 715. (0.00001) RY*(13) C 47 s( 0.18%)p99.99( 96.50%)d18.09( 3.31%) 716. (0.00001) RY*(14) C 47 s( 0.32%)p99.99( 89.64%)d31.87( 10.05%) 717. (0.00000) RY*(15) C 47 s( 97.78%)p 0.02( 1.56%)d 0.01( 0.66%) 718. (0.00000) RY*(16) C 47 s( 2.32%)p 4.76( 11.06%)d37.27( 86.62%) 719. (0.00001) RY*(17) C 47 s( 0.11%)p32.36( 3.63%)d99.99( 96.26%) 720. (0.00000) RY*(18) C 47 s( 0.21%)p 4.51( 0.94%)d99.99( 98.85%) 721. (0.00212) RY*( 1) H 48 s( 99.14%)p 0.01( 0.86%) -0.0024 0.9957 -0.0001 -0.0268 0.0833 0.0299 722. (0.00019) RY*( 2) H 48 s( 75.25%)p 0.33( 24.75%) 0.0015 0.0137 0.8674 -0.2154 -0.0738 -0.4423 723. (0.00014) RY*( 3) H 48 s( 21.94%)p 3.56( 78.06%) -0.0024 -0.0463 0.4661 0.4066 0.4554 0.6387 724. (0.00011) RY*( 4) H 48 s( 3.36%)p28.75( 96.64%) -0.0021 0.0567 0.1743 -0.0022 -0.8539 0.4871 725. (0.00005) RY*( 5) H 48 s( 0.32%)p99.99( 99.68%) 726. (0.00227) RY*( 1) H 49 s( 98.98%)p 0.01( 1.02%) -0.0024 0.9949 0.0007 0.0126 0.0911 0.0412 727. (0.00017) RY*( 2) H 49 s( 92.63%)p 0.08( 7.37%) -0.0016 -0.0116 0.9624 0.1557 0.1651 -0.1490 728. (0.00013) RY*( 3) H 49 s( 1.56%)p63.25( 98.44%) -0.0001 -0.0669 0.1053 -0.5213 0.4922 0.6859 729. (0.00010) RY*( 4) H 49 s( 5.83%)p16.15( 94.17%) 0.0006 0.0566 0.2348 -0.0943 -0.8301 0.4936 730. (0.00005) RY*( 5) H 49 s( 1.01%)p97.58( 98.99%) 731. (0.00146) RY*( 1) H 50 s( 96.90%)p 0.03( 3.10%) -0.0039 0.9844 -0.0043 0.0137 0.1734 -0.0262 732. (0.00020) RY*( 2) H 50 s( 67.89%)p 0.47( 32.11%) 0.0002 0.0569 0.8220 -0.4709 -0.2857 -0.1332 733. (0.00011) RY*( 3) H 50 s( 18.03%)p 4.55( 81.97%) 0.0042 0.0366 0.4230 0.8636 -0.2495 0.1077 734. (0.00012) RY*( 4) H 50 s( 12.26%)p 7.16( 87.74%) 0.0010 -0.1059 0.3337 -0.0322 0.7048 0.6161 735. (0.00002) RY*( 5) H 50 s( 4.95%)p19.22( 95.05%) 736. (0.00608) RY*( 1) C 51 s( 2.70%)p34.71( 93.85%)d 1.27( 3.44%) 0.0000 -0.0023 0.1643 -0.0054 -0.0226 -0.7655 0.0464 0.0094 0.1408 -0.0205 -0.0209 -0.5734 0.0194 0.0695 0.0131 -0.0842 0.0666 0.1229 -0.0299 0.0243 0.0222 0.0178 -0.0223 737. (0.00227) RY*( 2) C 51 s( 0.23%)p99.99( 93.63%)d26.44( 6.13%) 0.0000 -0.0073 0.0476 0.0022 0.0037 -0.4234 -0.0556 -0.0016 0.4906 0.0203 -0.0077 0.7058 0.1214 0.0039 0.0029 -0.1404 0.0178 -0.0808 0.0107 0.1273 0.0378 -0.1290 0.0189 738. (0.00178) RY*( 3) C 51 s( 0.78%)p99.99( 89.32%)d12.68( 9.90%) 0.0000 -0.0182 0.0862 0.0064 -0.0100 0.4113 0.0671 0.0038 0.7847 -0.0601 -0.0074 -0.3116 0.0547 0.1884 -0.0817 -0.0694 -0.0841 -0.0034 -0.0406 -0.1650 -0.0007 -0.1125 0.0582 739. (0.00066) RY*( 4) C 51 s( 0.85%)p18.75( 15.96%)d97.76( 83.19%) 0.0000 -0.0033 0.0904 0.0181 -0.0094 0.1385 0.3344 -0.0076 0.1064 0.1225 -0.0013 0.0311 0.0337 -0.1320 0.5069 -0.1108 0.4532 0.2474 0.1929 0.0495 0.2861 0.1944 -0.3454 740. (0.00060) RY*( 5) C 51 s( 73.96%)p 0.17( 12.47%)d 0.18( 13.57%) 0.0000 0.0026 0.8598 -0.0190 -0.0085 0.0887 0.0438 0.0113 -0.2079 -0.2396 -0.0082 0.0975 0.0674 0.1813 -0.0789 -0.1077 -0.0182 -0.0913 0.1506 -0.0505 0.1750 -0.0145 0.1423 741. (0.00041) RY*( 6) C 51 s( 0.87%)p 8.64( 7.51%)d99.99( 91.63%) 0.0000 -0.0001 0.0931 0.0037 0.0073 -0.0504 -0.1239 -0.0051 -0.0036 0.0618 -0.0108 0.0832 0.2150 -0.2580 0.2091 0.3347 -0.1594 0.4432 -0.3257 -0.4656 0.2710 -0.1307 0.2424 742. (0.00025) RY*( 7) C 51 s( 1.04%)p13.42( 13.93%)d81.91( 85.03%) 0.0000 -0.0019 0.1017 -0.0059 -0.0021 0.0416 0.2584 0.0008 -0.0071 0.1873 0.0091 -0.0748 -0.1732 -0.0727 0.4399 -0.0183 -0.0001 -0.3334 -0.4338 0.3467 -0.0425 -0.1859 0.4419 743. (0.00024) RY*( 8) C 51 s( 8.03%)p 5.29( 42.49%)d 6.16( 49.48%) 0.0000 -0.0034 0.2833 0.0039 0.0073 -0.0132 0.0250 -0.0035 0.0359 0.5869 -0.0025 -0.0072 0.2796 0.0468 -0.1036 0.4157 0.0098 -0.2902 -0.1365 -0.0609 -0.2315 0.1275 -0.3641 744. (0.00022) RY*( 9) C 51 s( 1.34%)p 3.09( 4.13%)d70.62( 94.53%) 0.0000 -0.0032 0.1008 0.0568 -0.0052 0.0549 0.0110 -0.0201 0.1542 -0.0606 0.0114 -0.0768 -0.0655 -0.3728 -0.2928 0.4744 -0.0656 0.1683 0.1839 0.6043 0.2458 -0.0085 0.0584 745. (0.00015) RY*(10) C 51 s( 0.41%)p10.83( 4.45%)d99.99( 95.14%) 0.0000 0.0012 0.0631 -0.0111 -0.0034 0.0197 0.1571 0.0113 -0.1103 0.0390 0.0099 -0.0542 -0.0511 -0.2713 -0.1018 -0.1716 -0.0594 0.0064 0.0075 -0.0499 -0.0240 -0.8184 -0.4018 746. (0.00012) RY*(11) C 51 s( 1.09%)p23.99( 26.13%)d66.82( 72.78%) 0.0000 0.0000 -0.0555 0.0884 -0.0041 0.0559 -0.0217 -0.0077 -0.0227 -0.0776 0.0090 -0.1102 0.4887 -0.5003 -0.2723 -0.3846 0.1647 -0.2945 -0.2426 -0.0155 0.1988 0.2001 0.0547 747. (0.00011) RY*(12) C 51 s( 0.35%)p99.99( 45.77%)d99.99( 53.88%) 0.0000 -0.0022 0.0589 0.0085 0.0076 -0.0894 0.4587 -0.0067 0.0783 -0.1889 -0.0010 0.1302 -0.4248 -0.2497 -0.3118 0.1950 0.3372 -0.0496 -0.1320 -0.3582 -0.2345 0.1291 0.0871 748. (0.00006) RY*(13) C 51 s( 14.07%)p 3.53( 49.73%)d 2.57( 36.20%) 749. (0.00004) RY*(14) C 51 s( 1.19%)p25.66( 30.48%)d57.54( 68.33%) 750. (0.00002) RY*(15) C 51 s( 0.41%)p32.53( 13.49%)d99.99( 86.09%) 751. (0.00001) RY*(16) C 51 s( 0.16%)p99.99( 22.04%)d99.99( 77.81%) 752. (0.00002) RY*(17) C 51 s( 7.01%)p 3.49( 24.47%)d 9.77( 68.52%) 753. (0.00000) RY*(18) C 51 s( 85.50%)p 0.12( 10.36%)d 0.05( 4.14%) 754. (0.00739) RY*( 1) H 52 s( 99.92%)p 0.00( 0.08%) 0.0010 0.9996 -0.0001 -0.0013 0.0215 -0.0184 755. (0.00031) RY*( 2) H 52 s( 83.34%)p 0.20( 16.66%) -0.0041 -0.0003 0.9129 0.2658 0.2207 0.2174 756. (0.00020) RY*( 3) H 52 s( 0.68%)p99.99( 99.32%) -0.0017 -0.0050 0.0826 0.5940 -0.3465 -0.7213 757. (0.00015) RY*( 4) H 52 s( 14.59%)p 5.85( 85.41%) 0.0024 0.0102 0.3818 -0.6347 -0.6508 -0.1664 758. (0.00008) RY*( 5) H 52 s( 1.49%)p66.24( 98.51%) 759. (0.00294) RY*( 1) C 53 s( 1.27%)p71.77( 90.92%)d 6.17( 7.82%) 0.0000 -0.0029 0.1125 0.0037 0.0157 -0.3400 -0.0198 0.0089 -0.6090 0.0096 0.0074 -0.6494 0.0111 -0.1063 -0.0142 -0.1277 0.0124 0.1404 0.0340 -0.0549 -0.0320 0.1525 0.0451 760. (0.00222) RY*( 2) C 53 s( 8.97%)p 9.50( 85.20%)d 0.65( 5.83%) 0.0000 0.0080 0.2993 0.0038 0.0044 0.0109 -0.0165 -0.0115 0.7056 0.0148 0.0045 -0.5945 -0.0053 0.1216 0.1039 -0.1597 -0.0036 -0.0186 -0.0116 -0.0363 -0.0373 0.0307 0.0557 761. (0.00065) RY*( 3) C 53 s( 47.22%)p 1.06( 50.06%)d 0.06( 2.72%) 0.0000 0.0101 0.6866 -0.0256 0.0095 0.6464 0.1108 -0.0044 -0.2620 -0.0051 -0.0113 0.0247 -0.0306 -0.0602 -0.0507 -0.0467 0.0605 -0.0509 0.0689 0.0019 0.0680 -0.0173 -0.0541 762. (0.00027) RY*( 4) C 53 s( 9.72%)p 2.24( 21.83%)d 7.04( 68.45%) 0.0000 -0.0069 0.3110 -0.0217 0.0001 -0.3101 0.2182 0.0056 0.1281 -0.1213 0.0019 0.2051 -0.0354 -0.5432 0.2317 0.0087 0.1077 0.4268 -0.2929 0.0352 0.0979 -0.1827 0.1094 763. (0.00019) RY*( 5) C 53 s( 3.61%)p 3.00( 10.82%)d23.73( 85.57%) 0.0000 -0.0076 0.1891 0.0155 -0.0110 -0.2424 -0.0149 0.0143 0.1111 0.0490 0.0013 0.1717 -0.0680 -0.1975 0.0835 0.0755 0.0724 -0.1994 0.1856 -0.1126 0.1005 0.6866 -0.4800 764. (0.00015) RY*( 6) C 53 s( 0.39%)p79.07( 31.16%)d99.99( 68.45%) 0.0000 0.0009 -0.0255 0.0573 -0.0047 0.1795 -0.4940 -0.0067 -0.0309 0.1460 0.0202 0.0552 0.0977 0.1308 0.2119 0.0269 -0.0177 0.3534 -0.2651 -0.5945 0.2278 0.1367 0.0480 765. (0.00011) RY*( 7) C 53 s( 20.65%)p 1.40( 28.85%)d 2.45( 50.50%) 0.0000 -0.0134 0.4538 -0.0194 -0.0152 -0.4772 0.0867 -0.0111 -0.0354 0.0323 0.0074 0.2098 -0.0809 0.4614 -0.2008 0.2047 -0.1435 -0.1421 0.0656 -0.3123 0.0204 -0.1875 0.1779 766. (0.00007) RY*( 8) C 53 s( 0.47%)p51.93( 24.24%)d99.99( 75.29%) 767. (0.00005) RY*( 9) C 53 s( 5.81%)p 5.43( 31.56%)d10.78( 62.62%) 768. (0.00002) RY*(10) C 53 s( 0.26%)p99.85( 25.48%)d99.99( 74.27%) 769. (0.00000) RY*(11) C 53 s( 97.92%)p 0.02( 1.51%)d 0.01( 0.57%) 770. (0.00000) RY*(12) C 53 s( 0.16%)p 7.79( 1.21%)d99.99( 98.64%) 771. (0.00001) RY*(13) C 53 s( 1.40%)p62.53( 87.36%)d 8.05( 11.24%) 772. (0.00000) RY*(14) C 53 s( 0.06%)p24.62( 1.57%)d99.99( 98.36%) 773. (0.00000) RY*(15) C 53 s( 0.23%)p99.99( 74.54%)d99.99( 25.23%) 774. (0.00000) RY*(16) C 53 s( 0.47%)p17.99( 8.49%)d99.99( 91.03%) 775. (0.00001) RY*(17) C 53 s( 0.13%)p81.17( 10.31%)d99.99( 89.56%) 776. (0.00001) RY*(18) C 53 s( 1.31%)p11.56( 15.18%)d63.59( 83.50%) 777. (0.00171) RY*( 1) H 54 s( 97.73%)p 0.02( 2.27%) -0.0037 0.9886 0.0010 -0.1476 0.0301 0.0019 778. (0.00024) RY*( 2) H 54 s( 66.56%)p 0.50( 33.44%) 0.0006 -0.0267 0.8154 -0.1164 0.2452 0.5106 779. (0.00014) RY*( 3) H 54 s( 26.71%)p 2.74( 73.29%) 0.0000 0.0827 0.5101 0.5388 -0.0505 -0.6634 780. (0.00011) RY*( 4) H 54 s( 6.91%)p13.47( 93.09%) 0.0010 -0.0441 0.2592 -0.4653 -0.8366 -0.1204 781. (0.00002) RY*( 5) H 54 s( 2.11%)p46.40( 97.89%) 782. (0.00203) RY*( 1) H 55 s( 98.94%)p 0.01( 1.06%) -0.0027 0.9947 0.0018 -0.0875 -0.0442 0.0316 783. (0.00021) RY*( 2) H 55 s( 42.24%)p 1.37( 57.76%) -0.0002 -0.0345 0.6490 -0.2888 0.2827 0.6436 784. (0.00011) RY*( 3) H 55 s( 21.57%)p 3.64( 78.43%) -0.0011 -0.0238 0.4638 -0.5265 0.0154 -0.7120 785. (0.00008) RY*( 4) H 55 s( 36.55%)p 1.74( 63.45%) 786. (0.00003) RY*( 5) H 55 s( 0.73%)p99.99( 99.27%) 787. (0.00232) RY*( 1) H 56 s( 98.54%)p 0.01( 1.46%) -0.0017 0.9927 -0.0024 -0.0809 0.0398 0.0804 788. (0.00018) RY*( 2) H 56 s( 84.70%)p 0.18( 15.30%) 0.0023 0.0488 0.9190 0.3060 -0.1453 -0.1955 789. (0.00013) RY*( 3) H 56 s( 0.06%)p99.99( 99.94%) 0.0001 -0.0157 0.0191 -0.1977 -0.8802 0.4306 790. (0.00011) RY*( 4) H 56 s( 5.50%)p17.18( 94.50%) 0.0047 -0.0447 0.2302 -0.9014 0.0308 -0.3628 791. (0.00004) RY*( 5) H 56 s( 11.21%)p 7.92( 88.79%) 792. (0.00301) RY*( 1) C 57 s( 0.61%)p99.99( 93.46%)d 9.76( 5.93%) 0.0000 0.0005 0.0779 -0.0005 0.0142 -0.8800 -0.0073 0.0069 -0.2193 0.0056 0.0002 0.3341 0.0065 -0.1164 -0.0275 -0.1691 -0.0712 0.0225 0.0020 0.0471 0.0233 0.0895 0.0087 793. (0.00185) RY*( 2) C 57 s( 9.71%)p 8.50( 82.56%)d 0.80( 7.72%) 0.0000 0.0108 0.3114 0.0018 0.0029 -0.2534 -0.0268 -0.0104 0.8508 0.0167 0.0067 -0.1906 -0.0087 0.0613 -0.0111 -0.1115 -0.0708 0.1259 0.0189 -0.1470 -0.0163 -0.1012 -0.0870 794. (0.00051) RY*( 3) C 57 s( 38.10%)p 1.46( 55.50%)d 0.17( 6.41%) 0.0000 0.0103 0.6161 -0.0353 -0.0021 0.2714 0.0740 0.0095 0.0620 0.0025 0.0122 0.6639 0.1761 0.0311 -0.0039 0.1380 0.0501 -0.0407 -0.0093 -0.0099 0.0883 0.1179 0.1342 795. (0.00022) RY*( 4) C 57 s( 4.62%)p 4.00( 18.46%)d16.66( 76.93%) 0.0000 -0.0048 0.2134 -0.0243 0.0029 0.0179 0.0855 0.0072 -0.0386 0.0562 0.0010 -0.3030 0.2836 -0.0796 -0.0210 -0.1659 0.2142 -0.0630 0.0759 0.2641 -0.0717 0.6852 -0.3673 796. (0.00015) RY*( 5) C 57 s( 2.42%)p 4.71( 11.39%)d35.66( 86.19%) 0.0000 -0.0006 0.1441 0.0582 0.0059 0.1374 -0.0401 -0.0026 0.0069 -0.0761 -0.0124 0.0350 -0.2936 -0.5458 0.3864 -0.5077 0.2662 -0.1740 0.0769 0.0805 0.0118 -0.2081 0.0031 797. (0.00013) RY*( 6) C 57 s( 4.62%)p 6.15( 28.45%)d14.48( 66.93%) 0.0000 -0.0075 0.2111 -0.0401 -0.0092 -0.1062 0.0946 0.0141 -0.0847 0.1389 -0.0129 -0.3549 0.3338 -0.4927 0.2773 0.4327 -0.1786 0.0515 -0.1426 0.0138 0.1263 -0.0932 0.2875 798. (0.00009) RY*( 7) C 57 s( 15.54%)p 1.39( 21.57%)d 4.05( 62.89%) 799. (0.00006) RY*( 8) C 57 s( 1.50%)p28.50( 42.73%)d37.19( 55.77%) 800. (0.00002) RY*( 9) C 57 s( 2.90%)p 4.84( 14.00%)d28.70( 83.10%) 801. (0.00000) RY*(10) C 57 s( 0.42%)p12.60( 5.29%)d99.99( 94.29%) 802. (0.00001) RY*(11) C 57 s( 4.91%)p11.14( 54.69%)d 8.23( 40.40%) 803. (0.00001) RY*(12) C 57 s( 2.16%)p 2.90( 6.27%)d42.41( 91.57%) 804. (0.00000) RY*(13) C 57 s( 0.82%)p99.99( 96.90%)d 2.78( 2.28%) 805. (0.00000) RY*(14) C 57 s( 0.35%)p 3.42( 1.19%)d99.99( 98.46%) 806. (0.00001) RY*(15) C 57 s( 10.53%)p 5.77( 60.74%)d 2.73( 28.73%) 807. (0.00000) RY*(16) C 57 s( 0.01%)p99.99( 2.54%)d99.99( 97.44%) 808. (0.00000) RY*(17) C 57 s( 97.90%)p 0.01( 1.05%)d 0.01( 1.05%) 809. (0.00000) RY*(18) C 57 s( 2.94%)p 1.18( 3.49%)d31.78( 93.57%) 810. (0.00148) RY*( 1) H 58 s( 96.24%)p 0.04( 3.76%) -0.0028 0.9810 0.0016 0.0641 -0.0869 -0.1611 811. (0.00016) RY*( 2) H 58 s( 65.44%)p 0.53( 34.56%) 0.0018 -0.0549 0.8071 -0.3611 -0.0118 -0.4638 812. (0.00014) RY*( 3) H 58 s( 5.16%)p18.40( 94.84%) 0.0004 -0.0204 0.2261 0.0491 -0.8952 0.3804 813. (0.00010) RY*( 4) H 58 s( 30.48%)p 2.28( 69.52%) 814. (0.00002) RY*( 5) H 58 s( 2.71%)p35.93( 97.29%) 815. (0.00177) RY*( 1) H 59 s( 97.62%)p 0.02( 2.38%) -0.0028 0.9880 0.0018 -0.0337 -0.1233 -0.0861 816. (0.00015) RY*( 2) H 59 s( 67.23%)p 0.49( 32.77%) 0.0002 -0.0639 0.8175 0.0528 -0.1265 -0.5558 817. (0.00011) RY*( 3) H 59 s( 9.62%)p 9.39( 90.38%) -0.0007 0.0419 0.3074 -0.8292 0.3674 0.2850 818. (0.00009) RY*( 4) H 59 s( 24.27%)p 3.12( 75.73%) 819. (0.00003) RY*( 5) H 59 s( 1.27%)p77.52( 98.73%) 820. (0.00166) RY*( 1) H 60 s( 96.79%)p 0.03( 3.21%) -0.0039 0.9838 -0.0024 -0.0550 -0.0427 -0.1650 821. (0.00019) RY*( 2) H 60 s( 86.51%)p 0.16( 13.49%) 0.0003 0.0443 0.9291 0.1710 0.3040 0.1147 822. (0.00013) RY*( 3) H 60 s( 1.53%)p64.46( 98.47%) 0.0011 0.0612 0.1074 -0.7289 -0.1726 0.6509 823. (0.00011) RY*( 4) H 60 s( 12.24%)p 7.17( 87.76%) 0.0022 -0.0921 0.3375 -0.0311 -0.8815 -0.3155 824. (0.00002) RY*( 5) H 60 s( 2.95%)p32.90( 97.05%) 825. (0.00859) RY*( 1) P 61 s( 0.16%)p99.99( 38.24%)d99.99( 61.60%) 0.0000 0.0000 -0.0158 0.0364 0.0047 0.0000 0.0000 -0.0528 -0.3502 0.0323 -0.0059 0.0000 -0.0063 0.4835 0.0302 -0.0019 0.0000 -0.0624 0.1100 0.0723 -0.0039 -0.4753 -0.0183 -0.5166 -0.0388 0.3071 -0.0161 -0.1546 -0.0084 0.0394 0.0342 826. (0.00711) RY*( 2) P 61 s( 11.32%)p 0.72( 8.11%)d 7.12( 80.57%) 0.0000 0.0000 -0.0118 0.3361 -0.0090 0.0004 0.0000 0.0261 0.1614 -0.0382 0.0056 0.0000 -0.0351 0.0561 0.0263 -0.0027 0.0000 -0.0654 0.1992 0.0616 -0.0069 0.0158 -0.0015 0.3167 -0.0223 0.3218 0.0565 -0.2002 -0.0032 0.7469 0.0019 827. (0.00489) RY*( 3) P 61 s( 2.70%)p22.43( 60.68%)d13.54( 36.61%) 0.0000 0.0000 -0.0151 0.1636 0.0072 0.0001 0.0000 0.0026 -0.1905 -0.0347 -0.0032 0.0000 -0.0418 -0.5446 0.0268 0.0018 0.0000 -0.0208 0.5173 0.0471 0.0065 0.2142 -0.0254 -0.4864 -0.0174 0.0456 -0.0146 0.2599 -0.0136 0.1123 -0.0072 828. (0.00407) RY*( 4) P 61 s( 13.44%)p 4.15( 55.72%)d 2.30( 30.85%) 0.0000 0.0000 -0.0193 0.3660 0.0062 -0.0001 0.0000 0.0021 0.6710 -0.1076 -0.0047 0.0000 0.0038 0.2350 0.0204 0.0017 0.0000 -0.0258 0.1953 0.0285 0.0043 -0.0734 -0.0075 -0.0925 0.0184 0.2262 -0.0090 0.3399 -0.0381 -0.3548 -0.0001 829. (0.00279) RY*( 5) P 61 s( 3.24%)p17.10( 55.42%)d12.75( 41.34%) 0.0000 0.0000 -0.0096 0.1798 0.0019 0.0004 0.0000 0.0410 -0.4626 -0.0087 0.0046 0.0000 0.0344 0.4924 -0.0245 -0.0002 0.0000 0.0270 0.2912 -0.0931 0.0050 0.2975 -0.0479 0.3249 0.0517 -0.1562 -0.0382 0.4307 0.0291 -0.0418 -0.0210 830. (0.00179) RY*( 6) P 61 s( 14.97%)p 3.77( 56.45%)d 1.91( 28.58%) 0.0000 0.0000 -0.0216 0.3863 -0.0015 -0.0002 0.0000 0.0459 -0.2478 -0.0559 0.0063 0.0000 0.0113 -0.1988 0.0133 0.0056 0.0000 0.0409 -0.6727 0.0610 0.0043 -0.0784 -0.0230 -0.0135 -0.0083 0.2868 -0.0570 0.4315 -0.0429 0.0712 0.0179 831. (0.00084) RY*( 7) P 61 s( 0.09%)p90.58( 8.45%)d99.99( 91.46%) 0.0000 0.0000 -0.0041 0.0240 -0.0185 0.0007 0.0000 0.0147 -0.0032 0.0594 0.0087 0.0000 0.0047 0.1955 -0.0610 -0.0023 0.0000 0.0008 -0.1951 -0.0241 0.0018 0.7482 0.0002 -0.2609 0.0995 0.3673 0.1388 -0.3094 -0.0924 -0.1203 -0.0630 832. (0.00074) RY*( 8) P 61 s( 22.26%)p 0.77( 17.09%)d 2.72( 60.65%) 0.0000 0.0000 0.0031 0.4718 -0.0021 0.0015 0.0000 0.0290 -0.2697 0.0626 0.0108 0.0000 0.0070 -0.2497 -0.0179 0.0008 0.0000 0.0035 0.1720 0.0295 -0.0065 -0.1363 0.1073 0.3225 -0.0484 0.1410 0.1054 -0.4319 0.0059 -0.4999 0.0511 833. (0.00035) RY*( 9) P 61 s( 28.23%)p 0.24( 6.85%)d 2.30( 64.92%) 0.0000 0.0000 0.0140 0.5310 -0.0117 0.0005 0.0000 -0.0103 0.0796 -0.0187 0.0055 0.0000 -0.0064 0.1331 0.0274 0.0056 0.0000 -0.0056 -0.1768 0.1081 0.0144 0.0773 -0.1362 -0.2958 -0.0052 -0.6567 0.0395 -0.2220 0.2004 0.1145 0.0431 834. (0.00013) RY*(10) P 61 s( 0.16%)p99.99( 35.20%)d99.99( 64.64%) 0.0000 0.0000 0.0016 0.0299 -0.0274 0.0001 0.0000 -0.0017 0.0159 0.4606 0.0187 0.0000 -0.0036 0.0390 0.2923 0.0115 0.0000 0.0008 -0.0087 0.2281 -0.0049 -0.0489 0.3452 -0.0149 0.0370 -0.1579 0.4834 0.1350 -0.4676 0.0517 -0.1581 835. (0.00011) RY*(11) P 61 s( 0.42%)p99.99( 80.91%)d44.93( 18.67%) 0.0000 0.0000 0.0005 0.0641 -0.0065 0.0006 0.0000 -0.0010 0.0270 0.0841 0.0044 0.0000 -0.0010 0.0199 -0.8945 -0.0119 0.0000 -0.0061 0.0017 -0.0070 -0.0238 -0.0425 0.3553 -0.0626 -0.0914 -0.0864 -0.0046 0.0441 -0.1756 0.0728 0.0287 836. (0.00012) RY*(12) P 61 s( 1.52%)p36.07( 54.97%)d28.54( 43.50%) 0.0000 0.0000 -0.0017 0.1201 -0.0287 0.0003 0.0000 -0.0014 -0.0049 -0.1109 0.0432 0.0000 -0.0049 -0.0436 0.0381 0.0060 0.0000 -0.0005 -0.0191 -0.7290 0.0191 -0.1405 0.1935 -0.0861 0.4630 -0.0363 0.1025 -0.0389 0.0035 0.0599 -0.3730 837. (0.00007) RY*(13) P 61 s( 0.64%)p99.99( 80.33%)d29.69( 19.03%) 838. (0.00005) RY*(14) P 61 s( 0.43%)p80.57( 34.97%)d99.99( 64.59%) 839. (0.00003) RY*(15) P 61 s( 0.30%)p12.61( 3.76%)d99.99( 95.94%) 840. (0.00003) RY*(16) P 61 s( 1.42%)p 5.72( 8.10%)d63.94( 90.48%) 841. (0.00000) RY*(17) P 61 s( 0.00%)p 1.00( 97.71%)d 0.02( 2.28%) 842. (0.00001) RY*(18) P 61 s( 98.13%)p 0.00( 0.26%)d 0.02( 1.61%) 843. (0.00000) RY*(19) P 61 s( 0.12%)p99.99( 99.50%)d 3.13( 0.38%) 844. (0.00000) RY*(20) P 61 s( 0.08%)p99.99( 98.26%)d20.75( 1.66%) 845. (0.00001) RY*(21) P 61 s( 0.31%)p 2.48( 0.77%)d99.99( 98.92%) 846. (0.00000) RY*(22) P 61 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 847. (0.00636) RY*( 1) C 62 s( 0.10%)p99.99( 95.18%)d48.30( 4.72%) 0.0000 0.0290 -0.0108 -0.0048 0.0330 0.7600 0.0058 0.0104 0.3419 0.0003 0.0120 0.5058 -0.0003 0.0194 -0.1008 -0.0405 -0.0509 -0.0016 -0.0225 0.0457 -0.1631 0.0463 -0.0339 848. (0.00427) RY*( 2) C 62 s( 0.49%)p99.99( 91.69%)d15.98( 7.82%) 0.0000 0.0058 0.0697 0.0023 0.0060 -0.5975 0.0090 -0.0067 0.4475 -0.0127 -0.0141 0.5989 -0.0221 -0.0267 0.0911 -0.1362 0.0691 -0.1060 0.0858 0.0556 -0.0809 -0.0961 0.0916 849. (0.00205) RY*( 3) C 62 s( 2.95%)p29.86( 88.14%)d 3.02( 8.91%) 0.0000 -0.0040 0.1713 -0.0125 0.0052 0.0385 -0.0223 -0.0138 0.7694 -0.0136 0.0168 -0.5352 -0.0172 -0.2204 0.0944 0.0986 0.0310 -0.0123 0.0180 -0.0795 0.0157 0.1158 -0.0221 850. (0.00138) RY*( 4) C 62 s( 64.69%)p 0.12( 7.87%)d 0.42( 27.44%) 0.0000 0.0056 0.8034 -0.0386 0.0273 0.0860 -0.0746 0.0119 -0.2005 -0.0517 0.0210 0.1438 -0.0288 -0.2989 0.0017 -0.0788 0.1467 0.0305 0.0291 -0.3335 0.2042 -0.0508 0.0062 851. (0.00064) RY*( 5) C 62 s( 22.66%)p 0.14( 3.06%)d 3.28( 74.28%) 0.0000 -0.0256 0.4747 -0.0252 -0.0034 -0.0638 -0.1334 -0.0048 -0.0038 -0.0676 -0.0013 -0.0193 -0.0612 0.3697 -0.1219 0.4206 -0.0672 -0.0717 -0.1985 0.5752 -0.1500 0.1094 -0.0008 852. (0.00060) RY*( 6) C 62 s( 0.27%)p 6.46( 1.72%)d99.99( 98.02%) 0.0000 -0.0045 0.0460 -0.0229 0.0067 0.0865 -0.0238 0.0109 0.0345 0.0490 -0.0012 -0.0612 0.0402 0.4305 0.3875 0.0200 0.0356 -0.5297 -0.3056 -0.3502 -0.0687 -0.3739 -0.0436 853. (0.00050) RY*( 7) C 62 s( 3.45%)p 1.78( 6.14%)d26.20( 90.41%) 0.0000 -0.0046 0.1850 -0.0155 -0.0056 0.0193 -0.1725 0.0137 0.0723 0.1169 0.0059 -0.1095 -0.0101 0.4552 0.1981 -0.3737 -0.2034 0.5029 0.3638 0.0199 -0.1036 -0.2202 -0.1783 854. (0.00039) RY*( 8) C 62 s( 0.50%)p 9.53( 4.78%)d99.99( 94.72%) 0.0000 0.0346 0.0357 0.0505 0.0018 -0.0431 -0.1799 0.0050 -0.0439 0.0435 -0.0034 -0.0150 -0.0976 0.1736 0.1228 -0.4894 0.0991 -0.1331 -0.2364 -0.0533 -0.0660 0.7551 -0.0390 855. (0.00032) RY*( 9) C 62 s( 0.06%)p99.99( 20.98%)d99.99( 78.96%) 0.0000 0.0099 0.0087 0.0207 0.0018 0.1235 -0.0745 -0.0043 -0.0459 -0.3931 0.0081 -0.1612 -0.0791 -0.1990 0.0453 -0.5005 0.1540 -0.3287 0.0936 0.5137 0.0517 -0.3005 -0.0026 856. (0.00018) RY*(10) C 62 s( 0.10%)p99.99( 45.74%)d99.99( 54.16%) 0.0000 0.0008 0.0299 -0.0115 -0.0001 -0.0164 0.2179 0.0101 -0.1075 -0.6245 -0.0029 0.0502 0.0740 -0.0826 0.4014 0.1796 -0.3132 -0.0249 0.2335 -0.1182 -0.3135 0.2266 -0.1568 857. (0.00009) RY*(11) C 62 s( 2.73%)p 6.68( 18.22%)d28.97( 79.05%) 858. (0.00006) RY*(12) C 62 s( 0.03%)p99.99( 8.12%)d99.99( 91.85%) 859. (0.00005) RY*(13) C 62 s( 0.07%)p99.99( 31.51%)d99.99( 68.42%) 860. (0.00006) RY*(14) C 62 s( 0.21%)p97.26( 20.88%)d99.99( 78.90%) 861. (0.00004) RY*(15) C 62 s( 3.95%)p15.56( 61.47%)d 8.75( 34.58%) 862. (0.00001) RY*(16) C 62 s( 0.02%)p99.99( 92.07%)d99.99( 7.91%) 863. (0.00001) RY*(17) C 62 s( 97.54%)p 0.02( 2.09%)d 0.00( 0.37%) 864. (0.00001) RY*(18) C 62 s( 0.37%)p 1.34( 0.50%)d99.99( 99.13%) 865. (0.00707) RY*( 1) C 63 s( 0.08%)p99.99( 92.81%)d86.19( 7.11%) 0.0000 -0.0063 0.0280 0.0005 -0.0012 -0.1676 0.0229 -0.0320 -0.8814 0.0116 0.0015 -0.3482 0.0125 0.0132 0.1096 0.0450 -0.1115 0.0060 0.0493 0.0011 -0.1935 -0.0666 0.0074 866. (0.00432) RY*( 2) C 63 s( 3.34%)p27.72( 92.70%)d 1.18( 3.95%) 0.0000 -0.0053 0.1828 0.0017 0.0074 -0.4864 -0.0368 0.0111 0.3824 -0.0152 0.0045 -0.7365 -0.0062 0.0058 -0.1308 -0.0291 -0.0552 -0.0539 -0.1048 -0.0265 -0.0433 -0.0322 -0.0312 867. (0.00401) RY*( 3) C 63 s( 1.35%)p69.62( 94.32%)d 3.20( 4.33%) 0.0000 0.0058 0.1162 0.0029 0.0069 -0.8035 -0.0170 -0.0025 -0.0529 -0.0168 0.0011 0.5417 -0.0263 -0.0313 -0.1169 0.0220 0.0096 0.0644 0.0683 -0.0785 -0.0884 0.0433 0.0584 868. (0.00190) RY*( 4) C 63 s( 86.76%)p 0.06( 4.93%)d 0.10( 8.31%) 0.0000 -0.0101 0.9314 -0.0038 -0.0052 0.1762 -0.0275 0.0153 -0.0255 -0.0997 0.0048 0.0784 -0.0218 -0.0519 0.0969 0.0990 -0.0233 0.0339 0.0333 -0.0449 0.1110 -0.1929 0.0830 869. (0.00066) RY*( 5) C 63 s( 0.03%)p99.99( 10.60%)d99.99( 89.37%) 0.0000 0.0004 0.0158 0.0091 -0.0040 0.0741 0.1730 -0.0018 -0.1503 -0.2095 -0.0005 -0.0172 0.0615 0.3614 -0.4772 -0.2528 0.0675 0.2354 -0.2272 -0.5409 0.2573 0.0333 -0.0037 870. (0.00048) RY*( 6) C 63 s( 0.08%)p 7.64( 0.59%)d99.99( 99.34%) 0.0000 0.0000 0.0272 0.0055 -0.0050 0.0133 -0.0239 -0.0010 -0.0010 -0.0522 0.0072 -0.0432 0.0214 -0.0008 0.2409 0.4441 0.3615 -0.2478 -0.2593 -0.3903 -0.1344 0.4941 0.2534 871. (0.00043) RY*( 7) C 63 s( 0.54%)p41.19( 22.08%)d99.99( 77.39%) 0.0000 -0.0063 0.0547 -0.0482 -0.0055 0.1120 0.4092 0.0046 0.0449 0.0448 0.0016 0.0603 0.1818 0.0189 -0.4434 0.4553 -0.2572 0.1102 -0.2513 0.2589 -0.4002 0.0177 0.0251 872. (0.00028) RY*( 8) C 63 s( 0.33%)p 4.58( 1.52%)d99.99( 98.15%) 0.0000 0.0069 0.0490 -0.0294 -0.0095 0.0116 0.0616 -0.0045 0.0191 0.0519 0.0063 -0.0290 -0.0849 -0.4621 0.2361 -0.1342 -0.1778 0.6288 -0.2281 -0.1113 -0.0355 0.3700 -0.2542 873. (0.00028) RY*( 9) C 63 s( 2.08%)p10.39( 21.65%)d36.61( 76.27%) 0.0000 0.0162 0.1428 -0.0129 -0.0114 0.0582 0.4187 -0.0024 0.0329 -0.0917 -0.0109 0.0439 0.1616 -0.1741 0.0095 -0.5026 -0.0672 -0.4647 0.1897 -0.1390 -0.3450 0.2410 -0.1637 874. (0.00013) RY*(10) C 63 s( 1.76%)p 5.30( 9.31%)d50.62( 88.93%) 0.0000 0.0046 0.0180 0.1312 0.0138 -0.0088 0.1189 -0.0052 0.1615 -0.2285 0.0060 -0.0189 0.0046 0.6329 0.3945 -0.0137 -0.0482 0.3532 0.2800 0.0370 -0.3442 0.0849 0.0177 875. (0.00012) RY*(11) C 63 s( 4.73%)p 1.05( 4.99%)d19.08( 90.28%) 0.0000 0.0169 0.2031 0.0761 0.0061 -0.0023 -0.0637 0.0053 -0.1321 0.1283 0.0046 -0.0452 -0.0988 0.2038 -0.2548 -0.1555 0.3099 0.0224 0.0404 0.5473 0.1727 0.5830 -0.0682 876. (0.00009) RY*(12) C 63 s( 0.43%)p14.82( 6.39%)d99.99( 93.18%) 877. (0.00006) RY*(13) C 63 s( 2.28%)p24.51( 55.97%)d18.28( 41.75%) 878. (0.00004) RY*(14) C 63 s( 0.40%)p36.08( 14.28%)d99.99( 85.33%) 879. (0.00003) RY*(15) C 63 s( 0.78%)p91.18( 70.80%)d36.60( 28.42%) 880. (0.00000) RY*(16) C 63 s( 0.09%)p99.99( 95.15%)d51.23( 4.76%) 881. (0.00001) RY*(17) C 63 s( 94.94%)p 0.01( 1.15%)d 0.04( 3.91%) 882. (0.00001) RY*(18) C 63 s( 0.05%)p16.87( 0.91%)d99.99( 99.04%) 883. (0.00538) RY*( 1) C 64 s( 0.87%)p99.99( 92.97%)d 7.08( 6.16%) 0.0000 -0.0214 0.0900 -0.0119 -0.0149 -0.5848 -0.0022 0.0282 0.7466 -0.0117 -0.0058 -0.1701 -0.0012 0.0110 0.2153 -0.0329 0.0247 -0.0114 0.1078 0.0002 -0.0079 0.0406 -0.0009 884. (0.00188) RY*( 2) C 64 s( 6.29%)p13.42( 84.39%)d 1.48( 9.32%) 0.0000 0.0157 0.2502 0.0027 -0.0194 0.5964 0.0281 -0.0104 0.5827 0.0940 -0.0074 0.3716 0.0213 0.1716 -0.1373 0.0592 -0.0819 0.0781 -0.0694 -0.0911 -0.0515 -0.1091 0.0308 885. (0.00100) RY*( 3) C 64 s( 0.53%)p99.99( 85.91%)d25.69( 13.56%) 0.0000 -0.0012 0.0726 0.0001 0.0032 -0.4025 -0.0022 0.0020 -0.1424 -0.0179 -0.0037 0.8157 -0.1055 0.0506 -0.0300 0.2506 -0.0536 -0.1546 0.0967 -0.1039 0.0044 0.1492 -0.0113 886. (0.00077) RY*( 4) C 64 s( 74.74%)p 0.12( 8.77%)d 0.22( 16.48%) 0.0000 -0.0143 0.8635 -0.0401 -0.0079 -0.0338 -0.0968 0.0231 -0.1941 -0.1606 0.0030 -0.1058 -0.0444 -0.1704 0.1780 0.0830 -0.0740 -0.0615 0.0284 0.0913 -0.0475 -0.2516 0.1153 887. (0.00044) RY*( 5) C 64 s( 0.25%)p40.87( 10.41%)d99.99( 89.34%) 0.0000 -0.0135 0.0438 0.0211 -0.0044 -0.2687 -0.1070 0.0136 -0.0825 -0.0415 0.0047 -0.0944 -0.0522 0.7015 -0.3273 -0.0284 -0.1076 0.0554 -0.3198 -0.0301 0.0928 -0.4079 -0.0240 888. (0.00044) RY*( 6) C 64 s( 2.39%)p 1.48( 3.53%)d39.36( 94.08%) 0.0000 -0.0070 0.1544 0.0044 0.0020 -0.0906 -0.0184 0.0121 -0.0425 0.0246 -0.0067 -0.1538 0.0222 -0.0092 -0.3194 0.3574 0.1176 0.6732 0.1007 -0.2845 0.0116 0.3290 0.2107 889. (0.00027) RY*( 7) C 64 s( 5.08%)p 5.61( 28.46%)d13.09( 66.46%) 0.0000 0.0041 0.2245 -0.0190 0.0042 -0.0320 0.4090 0.0090 -0.0710 0.2777 0.0024 -0.0005 0.1846 0.0248 0.0543 -0.3044 0.1881 -0.1286 -0.0806 -0.4535 0.5459 0.0752 -0.0247 890. (0.00017) RY*( 8) C 64 s( 4.62%)p 6.00( 27.70%)d14.66( 67.68%) 0.0000 0.0230 0.2079 0.0491 0.0022 0.0571 -0.2470 0.0015 0.0575 -0.4055 -0.0008 -0.0599 -0.2035 0.0570 -0.3542 -0.3459 0.1157 -0.2180 -0.0534 -0.0397 0.0085 0.5305 -0.2856 891. (0.00013) RY*( 9) C 64 s( 6.99%)p 2.20( 15.34%)d11.12( 77.68%) 0.0000 -0.0091 -0.0111 0.2639 0.0167 -0.0970 0.3240 0.0118 -0.0130 -0.1125 0.0072 -0.0797 0.1391 -0.1871 -0.2092 -0.0985 -0.3717 -0.1270 -0.0500 -0.4739 -0.5422 -0.1064 -0.0390 892. (0.00009) RY*(10) C 64 s( 0.83%)p15.00( 12.48%)d99.99( 86.69%) 893. (0.00003) RY*(11) C 64 s( 4.55%)p15.52( 70.64%)d 5.45( 24.81%) 894. (0.00003) RY*(12) C 64 s( 2.97%)p 4.33( 12.84%)d28.38( 84.19%) 895. (0.00003) RY*(13) C 64 s( 0.05%)p60.40( 3.25%)d99.99( 96.70%) 896. (0.00001) RY*(14) C 64 s( 86.28%)p 0.11( 9.33%)d 0.05( 4.39%) 897. (0.00000) RY*(15) C 64 s( 0.23%)p99.99( 98.15%)d 7.09( 1.62%) 898. (0.00000) RY*(16) C 64 s( 0.27%)p 6.68( 1.80%)d99.99( 97.93%) 899. (0.00001) RY*(17) C 64 s( 2.93%)p11.18( 32.81%)d21.89( 64.26%) 900. (0.00000) RY*(18) C 64 s( 0.27%)p 5.02( 1.34%)d99.99( 98.40%) 901. (0.00306) RY*( 1) H 65 s( 99.34%)p 0.01( 0.66%) -0.0030 0.9967 -0.0005 0.0122 -0.0803 0.0024 902. (0.00027) RY*( 2) H 65 s( 87.72%)p 0.14( 12.28%) 0.0035 0.0154 0.9365 -0.2875 0.1377 -0.1453 903. (0.00027) RY*( 3) H 65 s( 0.01%)p99.99( 99.99%) 0.0004 -0.0039 0.0116 -0.4540 -0.0910 0.8863 904. (0.00007) RY*( 4) H 65 s( 3.40%)p28.39( 96.60%) 905. (0.00004) RY*( 5) H 65 s( 9.54%)p 9.48( 90.46%) 906. (0.00544) RY*( 1) C 66 s( 0.55%)p99.99( 89.46%)d18.21( 10.00%) 0.0000 -0.0267 0.0578 -0.0378 -0.0322 0.8218 0.0168 -0.0107 0.2575 0.0050 -0.0164 0.3886 0.0094 0.0287 -0.1484 -0.0626 -0.0626 -0.0093 -0.0350 0.0498 -0.2197 0.0971 -0.0881 907. (0.00188) RY*( 2) C 66 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0002 0.0011 -0.0001 -0.0113 -0.2946 0.0555 0.0374 0.9341 -0.1854 -0.0019 0.0008 0.0087 0.0177 0.0182 -0.0122 -0.0032 0.0144 0.0186 -0.0066 -0.0158 -0.0020 -0.0016 908. (0.00094) RY*( 3) C 66 s( 0.28%)p99.99( 84.42%)d55.49( 15.30%) 0.0000 0.0003 0.0524 -0.0028 -0.0003 0.3510 0.0520 0.0016 0.1136 0.0023 -0.0012 -0.8306 -0.1246 -0.0330 0.0305 0.2465 -0.0799 0.0317 -0.0646 -0.1275 0.0325 0.2356 -0.0766 909. (0.00072) RY*( 4) C 66 s( 54.53%)p 0.07( 3.88%)d 0.76( 41.59%) 0.0000 -0.0013 0.7384 -0.0061 -0.0062 -0.1759 0.0540 -0.0022 -0.0573 0.0102 -0.0049 -0.0252 0.0300 0.3176 -0.1565 0.1927 -0.1082 -0.0714 -0.1350 0.3500 -0.3021 0.0618 -0.0265 910. (0.00045) RY*( 5) C 66 s( 1.13%)p 0.46( 0.51%)d87.05( 98.36%) 0.0000 -0.0001 0.1056 0.0120 -0.0031 -0.0115 0.0221 -0.0011 -0.0131 0.0115 0.0078 -0.0622 -0.0164 -0.2518 -0.2174 -0.1487 -0.1357 0.7973 0.3539 0.2606 0.0320 -0.0192 -0.0459 911. (0.00025) RY*( 6) C 66 s( 18.17%)p 0.22( 4.08%)d 4.28( 77.75%) 0.0000 -0.0209 0.4060 -0.1284 -0.0245 0.0797 -0.1592 -0.0077 0.0262 -0.0614 -0.0104 0.0223 -0.0581 -0.3376 -0.0054 0.1341 -0.1567 0.0139 -0.0237 -0.4855 0.0025 -0.5781 0.2242 912. (0.00018) RY*( 7) C 66 s( 0.01%)p99.99( 12.55%)d99.99( 87.44%) 0.0000 0.0008 0.0111 -0.0042 -0.0008 0.0111 0.0995 0.0016 -0.0443 -0.3362 -0.0003 0.0031 0.0221 0.1114 -0.6859 -0.0449 0.1638 0.0410 -0.3621 -0.0889 0.4703 0.0042 0.0274 913. (0.00008) RY*( 8) C 66 s( 21.24%)p 0.02( 0.53%)d 3.68( 78.23%) 914. (0.00006) RY*( 9) C 66 s( 0.02%)p99.99( 50.72%)d99.99( 49.26%) 915. (0.00004) RY*(10) C 66 s( 3.20%)p 5.23( 16.73%)d25.00( 80.07%) 916. (0.00003) RY*(11) C 66 s( 1.71%)p24.70( 42.22%)d32.80( 56.07%) 917. (0.00002) RY*(12) C 66 s( 28.11%)p 0.29( 8.27%)d 2.26( 63.62%) 918. (0.00003) RY*(13) C 66 s( 0.04%)p99.99( 21.00%)d99.99( 78.95%) 919. (0.00000) RY*(14) C 66 s( 69.70%)p 0.02( 1.58%)d 0.41( 28.72%) 920. (0.00001) RY*(15) C 66 s( 0.06%)p99.99( 73.75%)d99.99( 26.19%) 921. (0.00000) RY*(16) C 66 s( 1.19%)p 1.42( 1.68%)d81.65( 97.13%) 922. (0.00001) RY*(17) C 66 s( 0.13%)p99.99( 87.71%)d92.42( 12.15%) 923. (0.00000) RY*(18) C 66 s( 0.06%)p21.22( 1.17%)d99.99( 98.77%) 924. (0.00185) RY*( 1) H 67 s( 99.00%)p 0.01( 1.00%) 0.0019 0.9950 0.0025 -0.0862 -0.0275 -0.0427 925. (0.00023) RY*( 2) H 67 s( 2.71%)p35.92( 97.29%) 0.0005 -0.0053 0.1645 0.3713 0.0728 -0.9109 926. (0.00021) RY*( 3) H 67 s( 90.21%)p 0.11( 9.79%) 0.0030 -0.0287 0.9494 -0.2968 -0.0886 0.0435 927. (0.00006) RY*( 4) H 67 s( 0.00%)p 1.00(100.00%) 928. (0.00004) RY*( 5) H 67 s( 8.10%)p11.34( 91.90%) 929. (0.00554) RY*( 1) C 68 s( 0.84%)p99.99( 93.23%)d 7.06( 5.93%) 0.0000 -0.0202 0.0885 -0.0126 0.0027 -0.0672 -0.0080 -0.0324 -0.9563 0.0104 -0.0023 -0.1099 -0.0031 -0.0008 -0.0886 -0.0331 0.0880 -0.0152 -0.0557 0.0074 0.1928 0.0447 0.0097 930. (0.00189) RY*( 2) C 68 s( 5.05%)p17.11( 86.46%)d 1.68( 8.48%) 0.0000 0.0170 0.2242 0.0017 -0.0208 0.8570 0.0795 -0.0019 -0.1234 -0.0606 -0.0098 0.3214 0.0342 -0.1218 -0.0071 0.1104 -0.1088 -0.0770 0.0131 0.1053 -0.1476 -0.0808 0.0195 931. (0.00105) RY*( 3) C 68 s( 0.21%)p99.99( 84.37%)d73.10( 15.41%) 0.0000 -0.0030 0.0453 -0.0069 -0.0009 0.3353 -0.0771 -0.0013 0.0946 -0.0001 0.0024 -0.8437 0.0673 0.2055 -0.0919 -0.0759 0.0178 -0.2571 0.0862 -0.0081 0.0552 -0.1408 0.0302 932. (0.00071) RY*( 4) C 68 s( 74.83%)p 0.10( 7.71%)d 0.23( 17.46%) 0.0000 -0.0118 0.8639 -0.0435 0.0055 -0.1416 -0.1571 -0.0221 0.1261 0.0852 0.0011 0.0503 -0.0782 0.1459 -0.1281 0.0345 -0.0249 0.1470 -0.0913 -0.1860 0.1745 -0.1738 0.0997 933. (0.00046) RY*( 5) C 68 s( 0.31%)p 2.09( 0.64%)d99.99( 99.05%) 0.0000 -0.0010 0.0547 0.0086 -0.0033 -0.0023 -0.0632 -0.0021 0.0052 0.0227 0.0057 -0.0353 0.0240 0.0666 0.0207 0.5969 0.2372 -0.2889 -0.0797 -0.3288 -0.1886 0.5373 0.2256 934. (0.00042) RY*( 6) C 68 s( 5.14%)p 2.39( 12.31%)d16.05( 82.55%) 0.0000 -0.0153 0.2260 0.0108 0.0075 -0.2797 -0.1089 -0.0190 -0.0733 -0.0141 0.0027 -0.1573 -0.0481 -0.3674 0.2424 0.3166 -0.2219 -0.2343 0.1734 0.4956 -0.3431 -0.1837 0.0110 935. (0.00026) RY*( 7) C 68 s( 4.93%)p 5.56( 27.42%)d13.72( 67.65%) 0.0000 0.0052 0.2176 -0.0439 0.0064 -0.0317 0.4709 -0.0041 0.0477 -0.0047 0.0042 -0.0179 0.2207 -0.3331 0.4745 -0.2706 0.2134 -0.2532 0.2189 -0.2049 0.2384 0.0770 0.0701 936. (0.00016) RY*( 8) C 68 s( 3.82%)p 5.97( 22.78%)d19.23( 73.40%) 0.0000 0.0245 0.1717 0.0899 0.0042 0.0474 -0.3898 0.0021 -0.0328 0.2243 0.0016 0.0208 -0.1476 -0.0206 0.0857 -0.5287 0.0287 -0.1147 0.1273 -0.0270 -0.3597 0.4465 -0.2951 937. (0.00013) RY*( 9) C 68 s( 5.89%)p 2.86( 16.82%)d13.13( 77.30%) 0.0000 -0.0107 -0.0324 0.2402 0.0188 -0.1182 0.2590 0.0001 -0.0472 0.2564 0.0112 -0.0110 0.1361 -0.2798 -0.4503 -0.1211 -0.2577 -0.2166 -0.1422 -0.4014 -0.3589 -0.2233 0.0636 938. (0.00006) RY*(10) C 68 s( 0.47%)p31.74( 14.82%)d99.99( 84.72%) 939. (0.00003) RY*(11) C 68 s( 5.57%)p11.81( 65.80%)d 5.14( 28.63%) 940. (0.00003) RY*(12) C 68 s( 2.02%)p 5.69( 11.49%)d42.84( 86.49%) 941. (0.00001) RY*(13) C 68 s( 5.56%)p 5.89( 32.71%)d11.11( 61.73%) 942. (0.00000) RY*(14) C 68 s( 0.10%)p17.62( 1.78%)d99.99( 98.12%) 943. (0.00001) RY*(15) C 68 s( 84.24%)p 0.15( 12.76%)d 0.04( 3.00%) 944. (0.00001) RY*(16) C 68 s( 0.11%)p99.99( 97.06%)d26.29( 2.83%) 945. (0.00001) RY*(17) C 68 s( 0.26%)p22.38( 5.90%)d99.99( 93.84%) 946. (0.00001) RY*(18) C 68 s( 0.79%)p 7.61( 6.04%)d99.99( 93.17%) 947. (0.00299) RY*( 1) H 69 s( 99.25%)p 0.01( 0.75%) -0.0029 0.9962 -0.0007 -0.0303 0.0811 -0.0054 948. (0.00027) RY*( 2) H 69 s( 87.99%)p 0.14( 12.01%) 0.0034 0.0173 0.9379 -0.1881 -0.2803 -0.0786 949. (0.00027) RY*( 3) H 69 s( 0.08%)p99.99( 99.92%) 0.0000 -0.0004 0.0291 0.3924 0.0906 -0.9149 950. (0.00007) RY*( 4) H 69 s( 3.61%)p26.68( 96.39%) 951. (0.00004) RY*( 5) H 69 s( 9.09%)p10.00( 90.91%) 952. (0.00676) RY*( 1) C 70 s( 1.52%)p59.96( 90.92%)d 4.99( 7.56%) 0.0000 -0.0065 0.1229 0.0046 -0.0141 -0.7297 0.0224 0.0253 0.5782 0.0061 -0.0019 -0.2026 0.0125 -0.0067 -0.2177 0.0744 -0.0486 -0.0016 -0.1281 -0.0119 0.0134 -0.0524 0.0282 953. (0.00449) RY*( 2) C 70 s( 6.21%)p14.41( 89.45%)d 0.70( 4.35%) 0.0000 -0.0014 0.2491 0.0052 0.0149 -0.5047 -0.0407 -0.0043 -0.7645 -0.0034 0.0019 -0.2293 -0.0279 -0.0348 -0.0021 -0.0097 -0.0833 -0.0093 0.0310 -0.0438 -0.1789 -0.0095 -0.0138 954. (0.00396) RY*( 3) C 70 s( 0.47%)p99.99( 96.26%)d 6.90( 3.27%) 0.0000 -0.0047 0.0683 -0.0065 -0.0077 0.3361 -0.0049 -0.0045 0.0801 0.0106 0.0138 -0.9178 0.0234 -0.0457 -0.0567 -0.0831 -0.0811 0.0093 0.0496 0.0183 0.0422 -0.0454 -0.0846 955. (0.00190) RY*( 4) C 70 s( 86.02%)p 0.09( 8.06%)d 0.07( 5.92%) 0.0000 -0.0076 0.9274 -0.0093 0.0054 0.1933 -0.0621 -0.0165 0.1028 0.0779 0.0059 0.1480 -0.0221 -0.0206 0.0650 0.0907 -0.0160 0.0198 0.0296 -0.0782 0.1641 -0.0972 0.0482 956. (0.00070) RY*( 5) C 70 s( 0.07%)p99.99( 9.04%)d99.99( 90.89%) 0.0000 0.0007 0.0201 0.0160 -0.0058 -0.0480 0.0408 -0.0005 0.1500 0.2495 0.0004 0.0172 0.0370 -0.5672 0.4654 -0.1564 -0.0922 -0.4259 0.1071 0.1350 -0.3498 -0.0346 -0.0549 957. (0.00054) RY*( 6) C 70 s( 0.01%)p 1.00( 0.56%)d99.99( 99.43%) 0.0000 0.0032 0.0041 0.0070 0.0037 -0.0143 -0.0207 0.0020 0.0441 0.0372 -0.0100 -0.0113 0.0371 -0.4577 -0.1406 0.1888 0.1412 0.4874 0.4534 -0.0870 -0.0769 0.4802 0.1496 958. (0.00039) RY*( 7) C 70 s( 0.46%)p55.30( 25.31%)d99.99( 74.23%) 0.0000 -0.0063 0.0513 -0.0437 0.0000 0.1270 0.3875 -0.0069 0.0431 0.2035 0.0002 0.0499 0.2024 0.2713 -0.1523 0.3234 -0.3779 0.1636 0.0726 0.1473 -0.5763 -0.1068 -0.0287 959. (0.00031) RY*( 8) C 70 s( 0.32%)p11.49( 3.71%)d99.99( 95.97%) 0.0000 0.0040 0.0564 -0.0052 -0.0014 0.0436 0.0662 -0.0012 -0.0223 0.1005 -0.0105 0.0413 0.1355 -0.1955 -0.1504 -0.5477 0.2489 0.4422 -0.3383 0.1581 -0.2097 -0.3112 0.2474 960. (0.00025) RY*( 9) C 70 s( 1.03%)p15.90( 16.31%)d80.60( 82.67%) 0.0000 0.0183 0.0902 0.0423 -0.0141 0.0564 0.2790 -0.0033 -0.0205 0.2585 -0.0050 0.0762 0.0937 0.0233 -0.4121 -0.4065 -0.0220 -0.2781 -0.1122 -0.3577 -0.0163 0.4563 -0.2535 961. (0.00014) RY*(10) C 70 s( 1.31%)p 5.84( 7.63%)d69.76( 91.07%) 0.0000 0.0131 0.0969 0.0591 0.0060 -0.1221 0.0143 -0.0021 0.1002 -0.2165 -0.0051 0.0606 -0.0225 0.2324 0.2723 -0.4534 -0.2236 0.3162 0.2788 0.3172 0.0412 0.1757 -0.4648 962. (0.00012) RY*(11) C 70 s( 2.86%)p 1.08( 3.07%)d32.92( 94.07%) 0.0000 0.0080 0.0584 0.1584 0.0122 0.0335 0.0106 0.0120 -0.1116 0.1229 0.0061 0.0290 -0.0280 -0.1623 -0.3315 0.1740 0.0525 -0.1559 -0.1690 0.7908 0.2155 0.1926 -0.0982 963. (0.00008) RY*(12) C 70 s( 1.28%)p 3.62( 4.65%)d73.32( 94.07%) 964. (0.00005) RY*(13) C 70 s( 1.23%)p48.78( 60.13%)d31.34( 38.63%) 965. (0.00005) RY*(14) C 70 s( 0.96%)p10.16( 9.77%)d92.80( 89.27%) 966. (0.00003) RY*(15) C 70 s( 1.69%)p44.45( 75.25%)d13.62( 23.06%) 967. (0.00001) RY*(16) C 70 s( 0.01%)p 1.00( 98.37%)d 0.02( 1.62%) 968. (0.00001) RY*(17) C 70 s( 94.45%)p 0.02( 1.43%)d 0.04( 4.12%) 969. (0.00001) RY*(18) C 70 s( 0.17%)p 1.27( 0.22%)d99.99( 99.60%) 970. (0.00596) RY*( 1) C 71 s( 2.80%)p33.57( 93.90%)d 1.18( 3.31%) 0.0000 -0.0014 0.1671 -0.0072 0.0284 0.8464 -0.0598 -0.0038 -0.2890 0.0072 0.0102 0.3665 0.0080 -0.0642 -0.0250 -0.0626 0.0529 -0.0458 0.0106 -0.0883 0.0223 0.0807 -0.0678 971. (0.00224) RY*( 2) C 71 s( 0.03%)p99.99( 94.69%)d99.99( 5.28%) 0.0000 -0.0085 0.0139 0.0022 -0.0001 0.4215 0.0032 0.0011 0.2024 0.0009 0.0108 -0.8408 -0.1458 -0.0458 -0.0307 -0.1563 0.0344 0.1526 -0.0050 -0.0066 0.0091 -0.0186 -0.0195 972. (0.00162) RY*( 3) C 71 s( 0.84%)p97.61( 82.00%)d20.43( 17.16%) 0.0000 -0.0152 0.0880 0.0206 0.0127 0.1475 -0.0398 0.0041 0.8440 -0.0606 0.0030 0.2835 -0.0117 0.0838 0.1305 -0.0022 -0.0372 0.0588 0.0611 -0.3154 0.0841 -0.1219 0.1326 973. (0.00069) RY*( 4) C 71 s( 26.89%)p 0.58( 15.54%)d 2.14( 57.57%) 0.0000 -0.0039 0.5185 0.0079 0.0115 -0.1423 -0.2711 -0.0081 0.1821 0.1541 -0.0005 0.0117 0.0661 -0.0822 -0.5693 -0.0541 0.0953 0.0008 -0.2279 0.0082 -0.1001 0.2198 -0.3501 974. (0.00053) RY*( 5) C 71 s( 50.81%)p 0.31( 15.67%)d 0.66( 33.52%) 0.0000 0.0035 0.7119 -0.0365 0.0104 -0.1381 0.0047 0.0102 -0.2469 -0.2643 0.0019 -0.0715 -0.0381 -0.0178 0.2219 0.0651 -0.0254 0.3274 0.0095 -0.1464 0.1425 -0.1980 0.3042 975. (0.00041) RY*( 6) C 71 s( 4.95%)p 1.65( 8.16%)d17.54( 86.89%) 0.0000 -0.0004 0.2225 0.0026 -0.0022 -0.0169 0.0286 -0.0002 -0.0332 0.0038 0.0149 -0.0998 -0.2631 0.3656 -0.1931 0.0142 0.1756 -0.6705 0.4152 -0.0456 0.0130 -0.1273 0.1631 976. (0.00026) RY*( 7) C 71 s( 3.46%)p 5.09( 17.60%)d22.82( 78.94%) 0.0000 -0.0047 0.1818 0.0389 -0.0128 0.0845 0.1474 -0.0158 0.1864 0.2980 -0.0072 0.0796 -0.1294 -0.3964 0.0343 0.2246 -0.0364 -0.0605 0.0847 0.6838 0.1859 -0.2469 0.0734 977. (0.00026) RY*( 8) C 71 s( 0.56%)p25.21( 14.16%)d99.99( 85.27%) 0.0000 0.0005 0.0744 0.0093 -0.0013 0.0244 0.1399 -0.0023 -0.0026 -0.0982 0.0107 -0.0695 -0.3269 0.0426 0.1332 0.3311 -0.5375 -0.3107 -0.4070 -0.1361 0.2531 0.1876 -0.2340 978. (0.00021) RY*( 9) C 71 s( 0.90%)p54.04( 48.60%)d56.15( 50.50%) 0.0000 -0.0009 0.0834 -0.0451 0.0003 -0.0254 0.0003 0.0111 -0.0760 0.6440 0.0040 0.0086 -0.2542 0.2653 0.2688 0.2191 0.0162 0.2773 0.1931 -0.1937 -0.2210 -0.0917 -0.3243 979. (0.00015) RY*(10) C 71 s( 0.15%)p59.23( 8.85%)d99.99( 91.00%) 0.0000 0.0006 0.0074 0.0379 -0.0002 -0.0246 -0.2842 0.0013 -0.0402 0.0110 -0.0132 0.0714 -0.0120 0.3710 0.0870 -0.5670 -0.2793 0.0343 -0.0605 0.2623 0.3146 -0.3549 -0.2584 980. (0.00012) RY*(11) C 71 s( 1.52%)p17.89( 27.27%)d46.72( 71.21%) 0.0000 -0.0010 0.0931 -0.0810 0.0011 0.0221 0.1820 0.0098 -0.0279 0.0966 0.0039 -0.1074 0.4662 -0.2338 0.0749 -0.0411 -0.1424 -0.3356 -0.1559 -0.2414 -0.3016 -0.5606 -0.1715 981. (0.00012) RY*(12) C 71 s( 0.43%)p99.99( 43.25%)d99.99( 56.32%) 0.0000 -0.0022 0.0613 -0.0231 -0.0089 0.0644 -0.3844 -0.0052 0.0447 0.0881 0.0062 -0.1586 0.4955 0.2570 0.3781 0.3381 0.2825 -0.1904 -0.1564 0.1567 0.2191 0.1636 0.0064 982. (0.00006) RY*(13) C 71 s( 8.94%)p 5.50( 49.15%)d 4.69( 41.91%) 983. (0.00004) RY*(14) C 71 s( 3.73%)p 3.30( 12.33%)d22.49( 83.94%) 984. (0.00002) RY*(15) C 71 s( 0.48%)p30.81( 14.82%)d99.99( 84.70%) 985. (0.00001) RY*(16) C 71 s( 0.03%)p99.99( 15.37%)d99.99( 84.60%) 986. (0.00002) RY*(17) C 71 s( 7.57%)p 3.83( 29.00%)d 8.37( 63.43%) 987. (0.00000) RY*(18) C 71 s( 85.89%)p 0.12( 9.89%)d 0.05( 4.22%) 988. (0.00743) RY*( 1) H 72 s( 99.85%)p 0.00( 0.15%) 0.0001 0.9993 0.0001 -0.0034 0.0374 0.0082 989. (0.00023) RY*( 2) H 72 s( 62.17%)p 0.61( 37.83%) -0.0048 -0.0105 0.7884 -0.1960 0.3630 -0.4561 990. (0.00019) RY*( 3) H 72 s( 7.41%)p12.50( 92.59%) -0.0036 -0.0146 0.2717 -0.4863 0.1682 0.8131 991. (0.00016) RY*( 4) H 72 s( 27.13%)p 2.69( 72.87%) 0.0031 0.0295 0.5200 0.2639 -0.7979 0.1497 992. (0.00008) RY*( 5) H 72 s( 3.45%)p27.96( 96.55%) 993. (0.00289) RY*( 1) C 73 s( 1.39%)p65.36( 91.13%)d 5.36( 7.47%) 0.0000 -0.0027 0.1180 0.0033 -0.0108 0.2498 0.0144 0.0158 -0.6902 0.0006 -0.0035 0.6095 -0.0209 0.0723 0.0209 -0.0644 0.0226 -0.0910 -0.0514 0.0151 -0.0055 0.2259 0.0470 994. (0.00212) RY*( 2) C 73 s( 7.45%)p11.57( 86.22%)d 0.85( 6.32%) 0.0000 0.0080 0.2729 0.0045 -0.0103 0.5450 0.0276 -0.0079 0.6278 0.0038 -0.0003 0.4125 -0.0042 0.0102 -0.0206 -0.0441 0.0788 0.1092 0.0233 -0.1452 -0.1112 0.0841 0.0391 995. (0.00070) RY*( 3) C 73 s( 46.79%)p 1.07( 50.05%)d 0.07( 3.15%) 0.0000 0.0105 0.6835 -0.0243 -0.0063 -0.6428 -0.0807 0.0024 0.1097 0.0421 0.0144 0.2520 0.0570 0.0347 -0.0460 -0.0209 -0.0601 0.0764 -0.0895 0.0218 0.0717 0.0355 -0.0588 996. (0.00029) RY*( 4) C 73 s( 9.72%)p 1.52( 14.81%)d 7.77( 75.47%) 0.0000 -0.0058 0.3111 -0.0179 0.0004 0.1687 -0.1701 0.0036 -0.0318 0.0138 -0.0014 -0.2768 0.1138 0.1388 -0.1511 -0.4587 0.3199 -0.4415 0.2677 0.3571 -0.0724 -0.0098 -0.0197 997. (0.00019) RY*( 5) C 73 s( 3.66%)p 3.22( 11.77%)d23.13( 84.58%) 0.0000 -0.0078 0.1903 0.0165 0.0148 0.1952 0.0543 0.0072 -0.0195 0.0192 -0.0085 -0.2726 0.0355 0.2444 -0.2016 0.4720 -0.2665 -0.0096 -0.1016 0.2443 -0.1076 0.4906 -0.3594 998. (0.00016) RY*( 6) C 73 s( 3.19%)p12.66( 40.38%)d17.70( 56.44%) 0.0000 -0.0047 0.1640 -0.0704 0.0088 0.2712 -0.4484 0.0042 -0.1188 0.1112 0.0145 -0.1263 0.2939 -0.2896 0.2179 -0.0295 -0.1521 0.3962 -0.3014 0.3326 0.0553 -0.2121 0.0501 999. (0.00012) RY*( 7) C 73 s( 19.31%)p 1.09( 21.02%)d 3.09( 59.67%) 0.0000 -0.0123 0.4392 -0.0079 0.0046 0.2379 0.0983 -0.0190 -0.2262 0.0519 -0.0136 -0.2974 0.0329 0.1525 -0.0025 0.2962 -0.0610 -0.1029 0.0742 -0.4957 0.1029 -0.3823 0.2519 1000. (0.00007) RY*( 8) C 73 s( 0.33%)p71.95( 23.82%)d99.99( 75.85%) 1001. (0.00005) RY*( 9) C 73 s( 5.48%)p 5.91( 32.42%)d11.33( 62.10%) 1002. (0.00003) RY*(10) C 73 s( 2.10%)p 1.39( 2.92%)d45.25( 94.98%) 1003. (0.00000) RY*(11) C 73 s( 97.39%)p 0.01( 0.83%)d 0.02( 1.79%) 1004. (0.00000) RY*(12) C 73 s( 0.05%)p99.99( 13.01%)d99.99( 86.94%) 1005. (0.00001) RY*(13) C 73 s( 1.72%)p50.24( 86.19%)d 7.05( 12.10%) 1006. (0.00000) RY*(14) C 73 s( 0.06%)p34.55( 1.98%)d99.99( 97.96%) 1007. (0.00001) RY*(15) C 73 s( 0.38%)p99.99( 92.11%)d19.56( 7.51%) 1008. (0.00001) RY*(16) C 73 s( 0.27%)p59.87( 16.45%)d99.99( 83.27%) 1009. (0.00000) RY*(17) C 73 s( 0.02%)p13.90( 0.33%)d99.99( 99.64%) 1010. (0.00000) RY*(18) C 73 s( 0.72%)p20.51( 14.86%)d99.99( 84.41%) 1011. (0.00176) RY*( 1) H 74 s( 97.91%)p 0.02( 2.09%) -0.0036 0.9895 0.0012 0.1265 -0.0450 -0.0535 1012. (0.00024) RY*( 2) H 74 s( 65.04%)p 0.54( 34.96%) 0.0007 -0.0291 0.8060 0.0254 0.1364 -0.5747 1013. (0.00013) RY*( 3) H 74 s( 28.47%)p 2.51( 71.53%) 0.0006 0.0835 0.5270 -0.2508 0.2226 0.7764 1014. (0.00012) RY*( 4) H 74 s( 6.30%)p14.88( 93.70%) 0.0007 -0.0418 0.2474 0.0352 -0.9595 0.1230 1015. (0.00002) RY*( 5) H 74 s( 2.31%)p42.37( 97.69%) 1016. (0.00175) RY*( 1) H 75 s( 98.58%)p 0.01( 1.42%) -0.0030 0.9929 0.0016 0.0351 -0.1049 -0.0443 1017. (0.00022) RY*( 2) H 75 s( 45.55%)p 1.20( 54.45%) -0.0005 -0.0266 0.6744 0.1342 0.1064 -0.7178 1018. (0.00012) RY*( 3) H 75 s( 20.92%)p 3.78( 79.08%) -0.0006 -0.0271 0.4566 0.6786 -0.2430 0.5208 1019. (0.00009) RY*( 4) H 75 s( 33.81%)p 1.96( 66.19%) 1020. (0.00003) RY*( 5) H 75 s( 1.18%)p84.04( 98.82%) 1021. (0.00235) RY*( 1) H 76 s( 98.64%)p 0.01( 1.36%) 0.0017 0.9932 0.0021 -0.0550 0.0011 0.1030 1022. (0.00018) RY*( 2) H 76 s( 83.79%)p 0.19( 16.21%) 0.0017 -0.0445 0.9143 -0.1954 0.1775 0.3041 1023. (0.00013) RY*( 3) H 76 s( 2.09%)p46.83( 97.91%) 0.0004 0.0004 0.1446 -0.4697 -0.8344 -0.2494 1024. (0.00011) RY*( 4) H 76 s( 6.78%)p13.75( 93.22%) 0.0046 0.0426 0.2568 0.8534 -0.4493 0.0447 1025. (0.00004) RY*( 5) H 76 s( 8.72%)p10.46( 91.28%) 1026. (0.00306) RY*( 1) C 77 s( 0.64%)p99.99( 93.44%)d 9.31( 5.92%) 0.0000 0.0008 0.0798 -0.0002 -0.0082 0.5154 0.0072 0.0129 -0.6052 0.0050 0.0037 -0.5497 -0.0042 0.0409 0.0119 -0.0985 -0.0650 0.0458 0.0344 0.0711 0.0122 0.1811 0.0468 1027. (0.00188) RY*( 2) C 77 s( 7.41%)p11.53( 85.47%)d 0.96( 7.12%) 0.0000 0.0098 0.2721 0.0018 -0.0096 0.6881 0.0447 -0.0071 0.6152 -0.0077 -0.0031 0.0221 0.0048 0.0823 0.0290 -0.1188 -0.1192 -0.0650 0.0023 -0.1621 -0.0456 0.0111 -0.0508 1028. (0.00055) RY*( 3) C 77 s( 35.38%)p 1.65( 58.35%)d 0.18( 6.27%) 0.0000 0.0119 0.5940 -0.0276 -0.0007 -0.3892 -0.1140 0.0083 0.2405 0.0316 -0.0141 -0.5874 -0.1220 -0.0154 -0.0603 0.0623 0.1296 -0.0826 0.0390 -0.0534 0.0931 -0.0492 0.1262 1029. (0.00024) RY*( 4) C 77 s( 8.65%)p 1.52( 13.12%)d 9.04( 78.23%) 0.0000 -0.0040 0.2907 -0.0443 0.0034 0.0077 -0.1220 0.0061 -0.0085 0.1112 -0.0018 0.2022 -0.2508 -0.1125 -0.0521 0.3646 -0.0966 0.2141 -0.1971 0.2691 -0.0105 0.5906 -0.3445 1030. (0.00015) RY*( 5) C 77 s( 2.00%)p 6.61( 13.22%)d42.43( 84.79%) 0.0000 -0.0006 0.1293 0.0572 -0.0022 -0.1206 0.1062 -0.0013 0.0680 -0.0952 0.0141 -0.0086 0.3039 0.3084 -0.2413 -0.5437 0.2506 0.3548 -0.1393 0.3138 -0.2264 0.1066 -0.1725 1031. (0.00013) RY*( 6) C 77 s( 8.32%)p 3.07( 25.58%)d 7.94( 66.10%) 0.0000 -0.0084 0.2862 -0.0356 0.0196 0.1582 -0.1149 0.0044 -0.1550 0.1570 0.0072 0.3333 -0.2395 0.1628 -0.1878 0.0335 0.1798 -0.2701 0.2805 0.4975 -0.1327 -0.2715 0.2743 1032. (0.00009) RY*( 7) C 77 s( 12.23%)p 1.24( 15.15%)d 5.94( 72.63%) 1033. (0.00007) RY*( 8) C 77 s( 1.36%)p31.82( 43.17%)d40.89( 55.47%) 1034. (0.00002) RY*( 9) C 77 s( 3.70%)p 2.97( 10.99%)d23.06( 85.31%) 1035. (0.00000) RY*(10) C 77 s( 0.38%)p 2.04( 0.77%)d99.99( 98.86%) 1036. (0.00001) RY*(11) C 77 s( 4.07%)p17.42( 70.81%)d 6.18( 25.12%) 1037. (0.00001) RY*(12) C 77 s( 1.59%)p 3.51( 5.59%)d58.26( 92.82%) 1038. (0.00001) RY*(13) C 77 s( 3.43%)p27.21( 93.33%)d 0.94( 3.24%) 1039. (0.00000) RY*(14) C 77 s( 0.20%)p 5.43( 1.07%)d99.99( 98.73%) 1040. (0.00001) RY*(15) C 77 s( 12.23%)p 5.29( 64.75%)d 1.88( 23.02%) 1041. (0.00000) RY*(16) C 77 s( 0.00%)p 1.00( 1.85%)d53.06( 98.15%) 1042. (0.00000) RY*(17) C 77 s( 98.33%)p 0.01( 0.98%)d 0.01( 0.69%) 1043. (0.00000) RY*(18) C 77 s( 0.15%)p17.85( 2.66%)d99.99( 97.19%) 1044. (0.00144) RY*( 1) H 78 s( 96.26%)p 0.04( 3.74%) -0.0028 0.9811 0.0031 -0.0356 -0.0529 0.1825 1045. (0.00018) RY*( 2) H 78 s( 62.55%)p 0.60( 37.45%) 0.0012 -0.0492 0.7894 0.5072 -0.0338 0.3408 1046. (0.00014) RY*( 3) H 78 s( 8.25%)p11.12( 91.75%) 0.0008 -0.0567 0.2816 -0.4768 -0.8301 -0.0331 1047. (0.00009) RY*( 4) H 78 s( 30.69%)p 2.26( 69.31%) 1048. (0.00002) RY*( 5) H 78 s( 2.27%)p43.06( 97.73%) 1049. (0.00189) RY*( 1) H 79 s( 98.53%)p 0.01( 1.47%) -0.0027 0.9926 0.0011 -0.0207 -0.0977 0.0684 1050. (0.00015) RY*( 2) H 79 s( 47.16%)p 1.12( 52.84%) -0.0013 -0.0645 0.6837 0.1772 -0.2158 0.6711 1051. (0.00011) RY*( 3) H 79 s( 2.97%)p32.65( 97.03%) 0.0016 -0.0003 0.1724 -0.9197 0.3106 0.1671 1052. (0.00011) RY*( 4) H 79 s( 50.61%)p 0.98( 49.39%) 0.0010 0.0640 0.7085 0.0664 0.1689 -0.6789 1053. (0.00003) RY*( 5) H 79 s( 0.74%)p99.99( 99.26%) 1054. (0.00163) RY*( 1) H 80 s( 96.74%)p 0.03( 3.26%) -0.0039 0.9836 -0.0033 0.0848 -0.0710 0.1426 1055. (0.00019) RY*( 2) H 80 s( 76.66%)p 0.30( 23.34%) 0.0006 0.0528 0.8739 -0.0571 0.4741 -0.0737 1056. (0.00011) RY*( 3) H 80 s( 21.81%)p 3.58( 78.19%) 0.0022 -0.0442 0.4650 -0.1235 -0.8743 -0.0466 1057. (0.00012) RY*( 4) H 80 s( 1.08%)p91.23( 98.92%) -0.0007 0.0963 -0.0397 0.3915 -0.0325 -0.9137 1058. (0.00002) RY*( 5) H 80 s( 3.73%)p25.82( 96.27%) 1059. (0.00509) RY*( 1) C 81 s( 0.62%)p99.99( 94.74%)d 7.55( 4.65%) 0.0000 -0.0024 0.0784 -0.0013 0.0173 0.6201 -0.0163 0.0170 0.6831 -0.0372 0.0143 0.3041 -0.0367 -0.0335 0.0094 -0.1641 0.0526 -0.0505 0.0598 -0.0854 -0.0098 0.0233 -0.0389 1060. (0.00204) RY*( 2) C 81 s( 3.33%)p27.36( 90.97%)d 1.71( 5.70%) 0.0000 -0.0085 0.1821 0.0003 0.0068 -0.1245 -0.1136 0.0076 -0.3243 -0.0440 0.0000 0.8768 0.0737 -0.1840 0.0200 -0.0746 -0.0216 0.1125 0.0446 -0.0032 -0.0112 0.0291 -0.0327 1061. (0.00179) RY*( 3) C 81 s( 2.53%)p33.02( 83.54%)d 5.50( 13.93%) 0.0000 -0.0174 0.1576 0.0121 0.0040 0.6915 -0.0223 0.0026 -0.5724 0.0181 0.0065 -0.1364 -0.1009 -0.1938 -0.0002 0.1159 0.0179 -0.1572 -0.0611 -0.0456 0.1368 -0.1769 0.0861 1062. (0.00068) RY*( 4) C 81 s( 15.43%)p 0.86( 13.32%)d 4.62( 71.25%) 0.0000 -0.0026 0.3926 0.0090 0.0004 0.0410 0.0028 0.0154 -0.1565 -0.2341 0.0020 -0.1389 -0.1808 0.2228 0.0747 -0.2678 0.0037 -0.0411 0.2704 -0.0146 -0.6357 0.0871 -0.3142 1063. (0.00046) RY*( 5) C 81 s( 55.14%)p 0.28( 15.32%)d 0.54( 29.54%) 0.0000 0.0037 0.7416 -0.0366 0.0129 -0.2114 -0.2078 0.0002 0.1888 0.1532 0.0000 -0.0778 0.0038 0.0356 0.1369 0.2698 -0.1412 -0.2290 0.1113 -0.1194 0.3005 -0.1081 0.0397 1064. (0.00042) RY*( 6) C 81 s( 6.86%)p 1.99( 13.63%)d11.59( 79.50%) 0.0000 0.0029 0.2618 -0.0074 0.0010 -0.0841 0.0322 -0.0029 0.1019 0.1689 0.0154 -0.1178 -0.2742 -0.3630 0.1569 -0.2882 0.1451 0.4567 -0.2969 0.1929 -0.1671 -0.2704 0.3156 1065. (0.00027) RY*( 7) C 81 s( 1.59%)p 5.28( 8.38%)d56.73( 90.03%) 0.0000 -0.0033 0.1257 0.0083 -0.0179 0.1374 0.1568 0.0019 -0.0218 -0.1932 -0.0043 -0.0230 0.0411 0.3184 -0.0087 0.1770 -0.0565 0.6978 0.0547 0.1011 0.3281 -0.1530 -0.3649 1066. (0.00025) RY*( 8) C 81 s( 0.97%)p22.14( 21.44%)d80.12( 77.59%) 0.0000 -0.0026 0.0983 -0.0045 -0.0037 0.0295 -0.1001 0.0015 0.0106 -0.3020 -0.0112 0.0785 0.3255 0.4109 -0.1571 0.1877 0.4042 -0.0100 -0.0711 0.0616 -0.2080 -0.2815 0.5022 1067. (0.00019) RY*( 9) C 81 s( 1.06%)p46.77( 49.39%)d46.94( 49.56%) 0.0000 -0.0013 0.1017 -0.0149 -0.0017 -0.0776 0.4675 -0.0060 0.0548 -0.1712 0.0022 0.1233 -0.4709 -0.0760 -0.1053 0.4817 0.2770 -0.0585 -0.2442 -0.1939 -0.0770 0.2513 -0.0171 1068. (0.00020) RY*(10) C 81 s( 0.94%)p36.05( 33.87%)d69.39( 65.19%) 0.0000 0.0017 0.0916 -0.0315 0.0103 -0.0813 -0.0802 -0.0111 0.1062 -0.4526 0.0107 -0.1655 0.2860 -0.6203 -0.3072 0.0805 0.1816 -0.0529 0.1023 0.2172 0.0234 -0.0564 -0.2629 1069. (0.00017) RY*(11) C 81 s( 0.53%)p17.41( 9.29%)d99.99( 90.18%) 0.0000 -0.0011 0.0527 0.0505 -0.0118 0.1042 -0.2296 0.0026 -0.0337 -0.0702 0.0085 -0.1375 0.0639 -0.1341 0.0389 0.1293 -0.0260 0.3760 0.3131 -0.1216 -0.0105 0.6667 0.4076 1070. (0.00012) RY*(12) C 81 s( 1.37%)p14.62( 20.01%)d57.43( 78.62%) 0.0000 0.0001 0.0877 -0.0775 0.0074 0.0070 0.1760 -0.0015 0.0040 0.2276 0.0062 -0.0526 0.3382 -0.1179 -0.4064 0.0030 -0.2355 0.1985 -0.1096 -0.6418 -0.2614 -0.1404 -0.0192 1071. (0.00005) RY*(13) C 81 s( 5.65%)p 4.84( 27.35%)d11.85( 66.99%) 1072. (0.00006) RY*(14) C 81 s( 8.17%)p 4.90( 39.99%)d 6.35( 51.84%) 1073. (0.00002) RY*(15) C 81 s( 10.65%)p 3.68( 39.16%)d 4.71( 50.19%) 1074. (0.00001) RY*(16) C 81 s( 0.09%)p48.39( 4.41%)d99.99( 95.50%) 1075. (0.00000) RY*(17) C 81 s( 84.10%)p 0.16( 13.37%)d 0.03( 2.53%) 1076. (0.00001) RY*(18) C 81 s( 1.00%)p22.08( 22.03%)d77.18( 76.98%) 1077. (0.00443) RY*( 1) H 82 s( 99.86%)p 0.00( 0.14%) -0.0022 0.9993 0.0008 -0.0305 -0.0144 -0.0166 1078. (0.00030) RY*( 2) H 82 s( 74.10%)p 0.35( 25.90%) -0.0059 -0.0098 0.8607 0.0457 -0.4459 -0.2410 1079. (0.00020) RY*( 3) H 82 s( 0.15%)p99.99( 99.85%) 0.0027 0.0102 0.0378 0.4843 0.5070 -0.7119 1080. (0.00014) RY*( 4) H 82 s( 19.70%)p 4.08( 80.30%) 0.0013 -0.0031 0.4438 -0.5194 0.7089 0.1750 1081. (0.00007) RY*( 5) H 82 s( 6.21%)p15.10( 93.79%) 1082. (0.00296) RY*( 1) C 83 s( 1.36%)p68.16( 92.37%)d 4.63( 6.28%) 0.0000 -0.0025 0.1164 0.0010 0.0034 -0.4992 -0.0009 -0.0160 0.6159 0.0067 -0.0038 0.5426 0.0195 0.0176 -0.0173 -0.1407 -0.0523 0.0073 0.0216 0.1340 0.0267 0.1355 0.0456 1083. (0.00209) RY*( 2) C 83 s( 6.08%)p14.46( 87.89%)d 0.99( 6.03%) 0.0000 0.0076 0.2464 0.0030 -0.0097 0.6290 0.0131 -0.0006 -0.1526 0.0066 -0.0062 0.6777 0.0181 -0.1198 -0.0948 -0.0185 -0.0057 -0.1420 -0.0067 -0.0364 -0.0445 0.0993 0.0570 1084. (0.00064) RY*( 3) C 83 s( 39.60%)p 1.41( 55.83%)d 0.12( 4.57%) 0.0000 0.0112 0.6288 -0.0232 -0.0095 -0.4727 -0.0792 -0.0090 -0.5582 -0.0780 0.0106 0.1009 0.0212 0.0245 0.0960 0.0152 -0.0582 -0.1089 0.0654 -0.0307 0.0277 -0.1182 -0.0215 1085. (0.00027) RY*( 4) C 83 s( 10.49%)p 1.53( 16.08%)d 7.00( 73.43%) 0.0000 -0.0046 0.3233 -0.0183 0.0048 0.2023 -0.1587 -0.0082 0.1114 -0.1651 0.0022 -0.2063 0.1113 0.3599 -0.0760 -0.4997 0.3048 0.1102 0.0073 0.3995 -0.2897 -0.0196 -0.0175 1086. (0.00017) RY*( 5) C 83 s( 5.32%)p 1.07( 5.69%)d16.73( 88.99%) 0.0000 -0.0058 0.2293 -0.0237 0.0200 0.1218 -0.0801 0.0066 0.1058 -0.1247 0.0056 -0.0851 -0.0346 0.2863 0.0220 0.4572 -0.2656 0.1973 0.0732 0.1042 0.0443 0.4888 -0.4815 1087. (0.00015) RY*( 6) C 83 s( 0.67%)p31.08( 20.80%)d99.99( 78.53%) 0.0000 0.0018 -0.0376 0.0726 -0.0030 -0.1221 0.3060 -0.0026 -0.1859 0.2421 -0.0151 -0.0705 -0.0318 -0.5045 0.0653 -0.2302 0.1485 -0.0162 0.0118 0.2264 -0.2747 0.5102 -0.2531 1088. (0.00010) RY*( 7) C 83 s( 0.10%)p99.99( 22.94%)d99.99( 76.97%) 1089. (0.00010) RY*( 8) C 83 s( 15.51%)p 2.12( 32.81%)d 3.33( 51.67%) 0.0000 -0.0140 0.3904 -0.0506 -0.0059 0.1657 -0.1166 0.0161 0.3729 -0.2437 -0.0143 -0.2605 0.1425 -0.6251 0.2655 0.1442 -0.0407 -0.0037 0.0204 0.0047 0.0158 -0.1681 0.0639 1090. (0.00005) RY*( 9) C 83 s( 6.27%)p 0.48( 3.03%)d14.46( 90.69%) 1091. (0.00004) RY*(10) C 83 s( 13.48%)p 3.46( 46.65%)d 2.96( 39.87%) 1092. (0.00000) RY*(11) C 83 s( 97.62%)p 0.02( 1.65%)d 0.01( 0.73%) 1093. (0.00000) RY*(12) C 83 s( 0.47%)p 3.63( 1.70%)d99.99( 97.83%) 1094. (0.00000) RY*(13) C 83 s( 0.08%)p99.99( 90.11%)d99.99( 9.81%) 1095. (0.00000) RY*(14) C 83 s( 0.12%)p14.23( 1.72%)d99.99( 98.16%) 1096. (0.00001) RY*(15) C 83 s( 1.73%)p51.80( 89.50%)d 5.07( 8.77%) 1097. (0.00001) RY*(16) C 83 s( 0.52%)p 6.60( 3.43%)d99.99( 96.05%) 1098. (0.00001) RY*(17) C 83 s( 0.62%)p33.61( 20.75%)d99.99( 78.63%) 1099. (0.00000) RY*(18) C 83 s( 0.01%)p 1.00( 7.33%)d12.64( 92.66%) 1100. (0.00221) RY*( 1) H 84 s( 99.10%)p 0.01( 0.90%) -0.0025 0.9955 -0.0008 0.0496 0.0464 -0.0658 1101. (0.00022) RY*( 2) H 84 s( 94.77%)p 0.06( 5.23%) 0.0003 0.0140 0.9734 -0.2045 -0.0996 -0.0246 1102. (0.00017) RY*( 3) H 84 s( 2.63%)p37.07( 97.37%) -0.0003 0.0033 0.1620 0.8162 -0.2176 0.5102 1103. (0.00010) RY*( 4) H 84 s( 2.84%)p34.17( 97.16%) 0.0022 -0.0661 0.1551 0.2943 0.9328 -0.1219 1104. (0.00005) RY*( 5) H 84 s( 0.68%)p99.99( 99.32%) 1105. (0.00181) RY*( 1) H 85 s( 99.02%)p 0.01( 0.98%) -0.0026 0.9951 0.0008 -0.0060 0.0785 -0.0600 1106. (0.00015) RY*( 2) H 85 s( 57.72%)p 0.73( 42.28%) -0.0014 -0.0449 0.7584 0.3746 0.2196 -0.4841 1107. (0.00013) RY*( 3) H 85 s( 0.42%)p99.99( 99.58%) 0.0034 0.0296 0.0579 -0.3152 -0.7938 -0.5160 1108. (0.00011) RY*( 4) H 85 s( 41.98%)p 1.38( 58.02%) 0.0024 0.0554 0.6456 -0.3255 -0.2409 0.6451 1109. (0.00004) RY*( 5) H 85 s( 0.88%)p99.99( 99.12%) 1110. (0.00155) RY*( 1) H 86 s( 97.39%)p 0.03( 2.61%) -0.0038 0.9868 -0.0028 0.0936 0.1252 -0.0413 1111. (0.00020) RY*( 2) H 86 s( 81.32%)p 0.23( 18.68%) 0.0006 0.0566 0.9000 0.0277 -0.3787 0.2066 1112. (0.00013) RY*( 3) H 86 s( 9.15%)p 9.93( 90.85%) -0.0005 -0.1027 0.2845 0.4061 0.2385 -0.8287 1113. (0.00012) RY*( 4) H 86 s( 10.03%)p 8.97( 89.97%) 0.0017 -0.0268 0.3156 -0.6427 0.6976 -0.0026 1114. (0.00002) RY*( 5) H 86 s( 2.15%)p45.61( 97.85%) 1115. (0.00290) RY*( 1) C 87 s( 0.40%)p99.99( 93.34%)d15.59( 6.26%) 0.0000 -0.0031 0.0633 0.0010 0.0005 0.0656 -0.0016 -0.0172 0.8407 0.0009 -0.0005 -0.4709 -0.0172 0.0978 0.0496 -0.1086 -0.0215 -0.0951 -0.0652 0.0778 -0.0001 0.1340 0.0322 1116. (0.00192) RY*( 2) C 87 s( 11.30%)p 7.21( 81.49%)d 0.64( 7.21%) 0.0000 0.0062 0.3361 0.0018 -0.0094 0.8884 0.0226 -0.0017 -0.0186 0.0165 -0.0105 0.1554 0.0124 -0.1366 -0.0216 -0.1459 -0.0720 -0.0758 -0.0705 0.0618 0.0107 -0.0525 -0.0953 1117. (0.00075) RY*( 3) C 87 s( 51.08%)p 0.92( 46.81%)d 0.04( 2.11%) 0.0000 0.0089 0.7144 -0.0183 0.0068 -0.1646 0.0211 -0.0033 -0.3501 -0.0548 -0.0093 -0.5499 -0.1113 -0.0174 0.0380 0.0285 0.0180 0.0299 0.0379 0.0615 -0.0824 0.0046 0.0730 1118. (0.00025) RY*( 4) C 87 s( 6.71%)p 2.21( 14.85%)d11.68( 78.44%) 0.0000 -0.0053 0.2589 -0.0098 0.0030 -0.0931 0.0349 -0.0054 0.0502 -0.0751 0.0008 0.3097 -0.1856 0.2606 -0.0228 0.0492 -0.0003 -0.0980 0.1613 -0.1007 0.0442 0.6995 -0.4201 1119. (0.00020) RY*( 5) C 87 s( 13.13%)p 2.45( 32.15%)d 4.17( 54.72%) 0.0000 -0.0143 0.3615 -0.0214 0.0037 -0.1470 0.0171 0.0043 0.2368 -0.0883 0.0236 0.4723 -0.1100 0.4133 -0.1335 0.1305 -0.0051 0.0415 -0.0925 0.3214 -0.2060 -0.3482 0.2535 1120. (0.00014) RY*( 6) C 87 s( 0.81%)p36.91( 30.05%)d84.92( 69.14%) 0.0000 0.0010 -0.0274 0.0860 -0.0118 -0.0832 0.0051 -0.0033 -0.1224 0.2589 0.0088 -0.0676 0.4547 0.1870 -0.1471 -0.2134 0.0232 -0.6128 0.1893 0.2989 -0.1897 -0.0759 -0.2151 1121. (0.00011) RY*( 7) C 87 s( 8.34%)p 1.64( 13.64%)d 9.35( 78.02%) 0.0000 -0.0074 0.2885 0.0112 -0.0178 -0.1356 -0.0555 0.0122 0.1778 0.1259 0.0070 0.1549 0.2074 -0.2255 0.1094 0.4039 -0.2542 -0.3666 0.0522 -0.4083 0.3772 -0.2070 0.0241 1122. (0.00006) RY*( 8) C 87 s( 1.14%)p33.08( 37.73%)d53.59( 61.13%) 1123. (0.00005) RY*( 9) C 87 s( 3.69%)p 9.12( 33.60%)d17.02( 62.71%) 1124. (0.00001) RY*(10) C 87 s( 0.06%)p22.88( 1.42%)d99.99( 98.51%) 1125. (0.00000) RY*(11) C 87 s( 0.02%)p99.99( 99.64%)d17.87( 0.34%) 1126. (0.00000) RY*(12) C 87 s( 1.59%)p 3.44( 5.49%)d58.30( 92.92%) 1127. (0.00001) RY*(13) C 87 s( 1.13%)p72.24( 81.69%)d15.20( 17.18%) 1128. (0.00000) RY*(14) C 87 s( 1.36%)p 9.93( 13.55%)d62.35( 85.08%) 1129. (0.00001) RY*(15) C 87 s( 0.81%)p 2.33( 1.90%)d99.99( 97.29%) 1130. (0.00001) RY*(16) C 87 s( 0.08%)p46.46( 3.65%)d99.99( 96.27%) 1131. (0.00000) RY*(17) C 87 s( 98.24%)p 0.01( 1.45%)d 0.00( 0.30%) 1132. (0.00000) RY*(18) C 87 s( 0.13%)p60.68( 7.85%)d99.99( 92.02%) 1133. (0.00173) RY*( 1) H 88 s( 97.71%)p 0.02( 2.29%) -0.0036 0.9885 -0.0010 -0.0088 0.0789 0.1289 1134. (0.00018) RY*( 2) H 88 s( 96.75%)p 0.03( 3.25%) 0.0013 0.0263 0.9833 0.0069 -0.0244 -0.1784 1135. (0.00012) RY*( 3) H 88 s( 0.20%)p99.99( 99.80%) -0.0018 0.0390 0.0223 0.4078 -0.8731 0.2633 1136. (0.00013) RY*( 4) H 88 s( 3.45%)p28.01( 96.55%) -0.0015 -0.1073 0.1515 -0.5689 -0.0251 0.8008 1137. (0.00002) RY*( 5) H 88 s( 1.91%)p51.23( 98.09%) 1138. (0.00193) RY*( 1) H 89 s( 98.80%)p 0.01( 1.20%) -0.0030 0.9940 0.0010 -0.0635 0.0805 0.0385 1139. (0.00017) RY*( 2) H 89 s( 66.21%)p 0.51( 33.79%) 0.0001 -0.0233 0.8134 -0.3116 -0.1854 0.4543 1140. (0.00013) RY*( 3) H 89 s( 4.40%)p21.72( 95.60%) -0.0027 -0.0435 0.2052 0.4992 0.7876 0.2942 1141. (0.00010) RY*( 4) H 89 s( 29.82%)p 2.35( 70.18%) 0.0011 0.0544 0.5434 0.3219 -0.0545 -0.7715 1142. (0.00004) RY*( 5) H 89 s( 0.79%)p99.99( 99.21%) 1143. (0.00110) RY*( 1) H 90 s( 96.55%)p 0.04( 3.45%) -0.0024 0.9825 -0.0091 -0.0672 0.0121 0.1729 1144. (0.00027) RY*( 2) H 90 s( 95.18%)p 0.05( 4.82%) 0.0026 0.0408 0.9748 -0.0277 0.0904 -0.1981 1145. (0.00014) RY*( 3) H 90 s( 1.40%)p70.49( 98.60%) 0.0044 -0.0449 0.1093 0.7823 0.2764 0.5456 1146. (0.00012) RY*( 4) H 90 s( 1.04%)p95.56( 98.96%) -0.0016 0.0997 0.0204 0.5038 -0.7984 -0.3138 1147. (0.00002) RY*( 5) H 90 s( 5.86%)p16.05( 94.14%) 1148. (0.00632) RY*( 1) C 91 s( 0.08%)p99.99( 95.36%)d55.23( 4.56%) 0.0000 0.0275 -0.0028 -0.0079 0.0128 0.3513 0.0062 -0.0172 -0.5583 -0.0005 -0.0283 -0.7191 0.0014 -0.0451 0.1277 0.0539 0.0078 -0.0113 -0.1056 0.0377 -0.0266 0.0069 -0.1039 1149. (0.00452) RY*( 2) C 91 s( 11.53%)p 6.81( 78.53%)d 0.86( 9.94%) 0.0000 0.0136 0.3392 -0.0033 0.0173 -0.8215 0.0238 -0.0054 -0.2249 0.0120 -0.0071 -0.2421 0.0163 -0.0356 0.0382 -0.0656 0.1114 -0.1353 0.0941 0.0388 -0.0806 -0.1936 0.0855 1150. (0.00193) RY*( 3) C 91 s( 2.69%)p33.97( 91.42%)d 2.19( 5.89%) 0.0000 -0.0128 0.1629 -0.0150 -0.0038 0.0993 -0.0242 0.0121 -0.7441 0.0155 -0.0109 0.5906 0.0269 0.1168 -0.0837 -0.0421 0.0203 -0.0462 0.1225 -0.0197 -0.0961 0.0914 -0.0303 1151. (0.00176) RY*( 4) C 91 s( 62.11%)p 0.28( 17.09%)d 0.33( 20.80%) 0.0000 0.0002 0.7876 -0.0275 -0.0039 0.3481 -0.0052 -0.0111 0.2098 0.0159 -0.0274 -0.0653 0.0144 0.2990 -0.0687 0.0266 -0.0834 -0.1840 0.0969 -0.0042 0.0793 -0.1634 0.1732 1152. (0.00064) RY*( 5) C 91 s( 12.95%)p 0.14( 1.77%)d 6.59( 85.28%) 0.0000 -0.0221 0.3588 -0.0162 0.0032 -0.0270 0.0169 0.0097 0.0500 0.0868 0.0041 0.0140 0.0795 -0.4205 0.0743 -0.2999 -0.0394 0.0820 -0.3590 0.0264 -0.0270 0.6621 0.0599 1153. (0.00058) RY*( 6) C 91 s( 4.89%)p 0.37( 1.80%)d19.10( 93.32%) 0.0000 -0.0123 0.2207 -0.0030 -0.0097 -0.0237 -0.0773 0.0020 0.0065 -0.0024 0.0015 0.0453 0.0961 -0.0317 0.2369 0.1583 0.1283 0.7182 0.2185 0.3692 0.2364 -0.0497 -0.2763 1154. (0.00053) RY*( 7) C 91 s( 2.52%)p 1.60( 4.03%)d37.10( 93.45%) 0.0000 -0.0090 0.1577 -0.0153 -0.0065 0.1070 -0.1460 -0.0127 0.0211 -0.0525 0.0019 0.0264 0.0584 -0.4483 -0.1701 -0.1223 0.0129 0.2837 -0.0214 -0.5486 -0.3125 -0.4219 -0.1787 1155. (0.00040) RY*( 8) C 91 s( 1.15%)p 4.85( 5.58%)d81.05( 93.27%) 0.0000 0.0274 0.0916 0.0488 0.0007 -0.0390 -0.1268 -0.0062 0.0152 -0.0604 0.0039 0.0595 0.1752 -0.2769 -0.0314 0.8795 -0.0297 -0.1640 -0.0642 0.0117 -0.1693 0.1369 0.0459 1156. (0.00032) RY*( 9) C 91 s( 0.43%)p31.18( 13.44%)d99.99( 86.13%) 0.0000 0.0207 -0.0393 0.0484 -0.0020 0.1776 0.1024 0.0060 -0.0012 0.2728 -0.0047 0.1116 0.0737 -0.5638 0.0478 -0.1493 -0.0168 -0.3056 0.1546 0.5128 0.0471 -0.3566 0.0947 1157. (0.00016) RY*(10) C 91 s( 0.48%)p99.99( 53.30%)d95.43( 46.22%) 0.0000 -0.0018 0.0696 0.0009 -0.0035 0.0196 0.4091 -0.0101 0.1178 0.5305 0.0032 -0.0317 -0.2624 0.0823 -0.0300 0.1066 0.2403 -0.0603 0.1903 -0.0556 -0.3558 0.1624 -0.4353 1158. (0.00008) RY*(11) C 91 s( 1.20%)p23.25( 27.85%)d59.24( 70.95%) 1159. (0.00005) RY*(12) C 91 s( 0.55%)p99.99( 71.79%)d50.06( 27.66%) 1160. (0.00005) RY*(13) C 91 s( 0.46%)p37.72( 17.32%)d99.99( 82.22%) 1161. (0.00005) RY*(14) C 91 s( 0.13%)p92.81( 12.33%)d99.99( 87.54%) 1162. (0.00006) RY*(15) C 91 s( 0.56%)p26.21( 14.66%)d99.99( 84.78%) 1163. (0.00001) RY*(16) C 91 s( 0.01%)p 1.00( 93.06%)d 0.07( 6.93%) 1164. (0.00001) RY*(17) C 91 s( 98.43%)p 0.01( 0.62%)d 0.01( 0.95%) 1165. (0.00001) RY*(18) C 91 s( 0.07%)p 2.27( 0.16%)d99.99( 99.78%) 1166. (0.00675) RY*( 1) C 92 s( 0.52%)p99.99( 92.06%)d14.23( 7.42%) 0.0000 -0.0058 0.0719 0.0027 -0.0209 -0.5552 0.0117 -0.0201 -0.3821 -0.0130 0.0108 0.6815 -0.0251 0.0499 0.0403 -0.0608 -0.0703 0.0253 -0.2020 -0.0166 0.1403 0.0067 -0.0014 1167. (0.00441) RY*( 2) C 92 s( 4.69%)p19.35( 90.76%)d 0.97( 4.55%) 0.0000 0.0022 0.2165 0.0057 0.0161 -0.2621 -0.0028 -0.0046 0.8786 0.0109 -0.0056 0.2545 0.0417 0.0562 0.1073 0.0161 0.0872 -0.0403 -0.0747 -0.0047 -0.0845 0.0383 -0.0846 1168. (0.00398) RY*( 3) C 92 s( 0.01%)p 1.00( 95.86%)d 0.04( 4.13%) 0.0000 -0.0024 0.0083 -0.0045 -0.0076 0.7447 -0.0136 0.0112 0.0229 0.0009 -0.0114 0.6348 -0.0017 -0.0053 0.0404 -0.0025 0.0146 -0.0292 0.0428 0.0788 -0.0004 -0.0934 -0.1476 1169. (0.00191) RY*( 4) C 92 s( 86.69%)p 0.06( 5.59%)d 0.09( 7.72%) 0.0000 -0.0097 0.9310 -0.0059 0.0077 0.0870 -0.0691 0.0148 -0.1583 -0.0580 -0.0081 -0.1046 0.0624 0.1652 -0.1400 -0.1276 0.0472 -0.0114 0.0906 -0.0330 0.0388 -0.0260 0.0136 1170. (0.00066) RY*( 5) C 92 s( 0.42%)p21.99( 9.31%)d99.99( 90.27%) 0.0000 -0.0029 0.0625 -0.0180 0.0044 0.1339 0.0800 -0.0001 0.1174 0.2270 -0.0034 -0.0217 0.0541 -0.0001 0.0112 0.2278 -0.2501 0.6155 -0.2287 -0.3310 0.4430 -0.0276 0.2245 1171. (0.00054) RY*( 6) C 92 s( 0.05%)p39.88( 1.92%)d99.99( 98.04%) 0.0000 0.0009 -0.0126 0.0179 0.0075 0.0052 -0.0115 -0.0032 -0.0620 -0.0770 0.0075 -0.0162 -0.0941 0.4862 0.3926 0.2769 0.2453 0.2294 0.2080 0.4136 0.1589 0.3990 0.0387 1172. (0.00038) RY*( 7) C 92 s( 0.53%)p48.90( 25.79%)d99.99( 73.68%) 0.0000 -0.0070 0.0545 -0.0475 0.0006 0.0491 0.1381 0.0077 -0.0714 -0.3090 -0.0009 -0.1077 -0.3524 -0.1275 0.2465 -0.1934 0.2480 0.3570 -0.3561 -0.2137 -0.2011 0.0706 -0.4642 1173. (0.00027) RY*( 8) C 92 s( 0.91%)p12.84( 11.71%)d95.83( 87.38%) 0.0000 0.0145 0.0925 0.0186 -0.0097 0.0458 0.0957 0.0095 -0.0252 -0.2784 0.0081 -0.0513 -0.1575 0.0085 0.1676 0.5658 -0.2653 -0.5176 -0.1165 -0.3094 0.1944 0.1199 -0.1602 1174. (0.00025) RY*( 9) C 92 s( 1.34%)p 6.04( 8.10%)d67.59( 90.56%) 0.0000 0.0127 0.1149 -0.0057 0.0039 -0.0057 0.0155 0.0000 0.0125 -0.1633 0.0113 -0.0633 -0.2230 -0.0701 0.1307 0.2473 -0.1698 0.0690 -0.3233 0.5247 -0.1729 -0.5616 0.2526 1175. (0.00013) RY*(10) C 92 s( 3.72%)p 0.59( 2.19%)d25.30( 94.09%) 0.0000 0.0109 0.0852 0.1726 0.0040 -0.0122 -0.0128 -0.0110 0.0449 -0.0924 -0.0088 -0.0344 0.0982 -0.4105 -0.1997 -0.0299 -0.4345 0.1334 -0.0290 0.4729 0.1439 0.4132 -0.3304 1176. (0.00013) RY*(11) C 92 s( 0.44%)p28.21( 12.45%)d99.99( 87.11%) 0.0000 0.0074 0.0638 -0.0169 0.0052 -0.1667 0.1353 0.0064 -0.0890 0.2519 0.0044 0.0516 0.0651 -0.1082 -0.1222 0.5104 0.0789 0.2465 0.4265 -0.0364 -0.2517 -0.2728 -0.4426 1177. (0.00009) RY*(12) C 92 s( 2.34%)p 1.35( 3.17%)d40.31( 94.48%) 1178. (0.00005) RY*(13) C 92 s( 0.71%)p 4.27( 3.05%)d99.99( 96.23%) 1179. (0.00005) RY*(14) C 92 s( 2.14%)p30.81( 65.80%)d15.01( 32.06%) 1180. (0.00003) RY*(15) C 92 s( 0.46%)p99.99( 74.14%)d55.65( 25.40%) 1181. (0.00001) RY*(16) C 92 s( 0.00%)p 1.00( 96.93%)d 0.03( 3.06%) 1182. (0.00001) RY*(17) C 92 s( 94.79%)p 0.01( 0.86%)d 0.05( 4.35%) 1183. (0.00001) RY*(18) C 92 s( 0.29%)p 1.55( 0.45%)d99.99( 99.26%) 1184. (0.00532) RY*( 1) C 93 s( 0.58%)p99.99( 93.19%)d10.73( 6.23%) 0.0000 -0.0204 0.0724 -0.0125 0.0164 0.3447 -0.0115 0.0277 0.8973 -0.0063 -0.0030 0.0811 0.0083 -0.0256 -0.0759 0.0412 -0.1431 -0.0227 -0.0130 0.0257 0.1271 0.0011 0.1272 1185. (0.00185) RY*( 2) C 93 s( 6.45%)p13.19( 85.07%)d 1.31( 8.47%) 0.0000 0.0162 0.2534 -0.0041 -0.0095 0.5342 0.0703 0.0099 -0.1105 0.0401 0.0177 -0.7361 -0.0649 0.0181 0.0582 -0.2056 0.1104 -0.0266 -0.0632 0.0798 -0.0292 0.0699 -0.0987 1186. (0.00097) RY*( 3) C 93 s( 0.04%)p99.99( 84.51%)d99.99( 15.46%) 0.0000 -0.0011 0.0187 -0.0019 -0.0021 0.6703 -0.0694 0.0022 -0.3136 0.0191 -0.0033 0.5366 -0.0652 -0.2070 0.0623 -0.1062 0.0287 -0.1857 0.0544 -0.2077 0.0780 -0.0863 0.0408 1187. (0.00075) RY*( 4) C 93 s( 76.02%)p 0.11( 8.57%)d 0.20( 15.41%) 0.0000 -0.0132 0.8705 -0.0466 0.0127 -0.1547 -0.1224 0.0191 -0.0632 -0.0173 -0.0074 0.1130 0.1708 0.1111 -0.0796 -0.0103 -0.0206 0.1551 -0.1084 -0.2169 0.1622 -0.1097 0.1170 1188. (0.00047) RY*( 5) C 93 s( 0.17%)p 9.70( 1.65%)d99.99( 98.18%) 0.0000 -0.0055 0.0409 0.0015 0.0084 -0.0540 0.0204 0.0019 0.0475 0.0141 0.0001 0.0951 0.0400 -0.2082 -0.0645 -0.4165 0.0217 0.1938 0.1182 0.4681 0.1070 -0.5988 -0.3459 1189. (0.00042) RY*( 6) C 93 s( 2.72%)p 4.07( 11.04%)d31.75( 86.24%) 0.0000 -0.0145 0.1628 0.0208 0.0091 -0.1255 -0.0589 0.0138 0.1519 0.0467 -0.0083 0.2423 0.0829 -0.0038 0.1330 -0.5183 0.3524 -0.1718 0.0276 0.1645 -0.2767 0.5469 -0.1378 1190. (0.00027) RY*( 7) C 93 s( 5.52%)p 4.80( 26.49%)d12.32( 67.99%) 0.0000 0.0047 0.2305 -0.0454 0.0063 -0.0542 0.2779 0.0023 -0.0189 -0.1498 -0.0069 0.0299 -0.4011 0.2016 -0.2926 0.0953 0.0509 -0.4584 0.4721 0.1945 -0.1716 -0.1265 0.1606 1191. (0.00016) RY*( 8) C 93 s( 4.03%)p 5.70( 22.98%)d18.10( 72.98%) 0.0000 0.0243 0.1770 0.0918 0.0017 0.0529 -0.2914 -0.0023 0.0196 -0.0843 -0.0034 -0.0304 0.3656 -0.2203 0.2913 0.5119 -0.0178 -0.2998 0.1007 0.2605 -0.3206 -0.0898 -0.2352 1192. (0.00013) RY*( 9) C 93 s( 6.36%)p 2.56( 16.27%)d12.17( 77.37%) 0.0000 -0.0105 -0.0183 0.2513 0.0115 -0.0183 0.0331 -0.0057 0.0591 -0.3229 -0.0174 0.0889 -0.2124 0.4503 0.2953 -0.0334 0.0865 -0.2998 -0.5263 -0.0086 0.0974 -0.2277 -0.2165 1193. (0.00009) RY*(10) C 93 s( 0.13%)p99.99( 15.53%)d99.99( 84.34%) 1194. (0.00003) RY*(11) C 93 s( 2.42%)p 3.97( 9.62%)d36.29( 87.96%) 1195. (0.00003) RY*(12) C 93 s( 3.27%)p24.43( 79.80%)d 5.19( 16.93%) 1196. (0.00002) RY*(13) C 93 s( 0.19%)p67.88( 12.96%)d99.99( 86.84%) 1197. (0.00001) RY*(14) C 93 s( 1.94%)p12.60( 24.38%)d38.07( 73.68%) 1198. (0.00000) RY*(15) C 93 s( 1.17%)p10.71( 12.53%)d73.77( 86.30%) 1199. (0.00001) RY*(16) C 93 s( 88.32%)p 0.08( 7.27%)d 0.05( 4.41%) 1200. (0.00000) RY*(17) C 93 s( 0.20%)p18.87( 3.82%)d99.99( 95.98%) 1201. (0.00000) RY*(18) C 93 s( 0.61%)p99.99( 84.43%)d24.48( 14.96%) 1202. (0.00305) RY*( 1) H 94 s( 99.15%)p 0.01( 0.85%) -0.0031 0.9958 -0.0005 -0.0550 -0.0648 0.0350 1203. (0.00027) RY*( 2) H 94 s( 86.42%)p 0.16( 13.58%) 0.0033 0.0155 0.9295 -0.0748 0.3473 0.0977 1204. (0.00027) RY*( 3) H 94 s( 1.39%)p71.03( 98.61%) 0.0005 0.0009 0.1178 0.7488 -0.3148 0.5713 1205. (0.00007) RY*( 4) H 94 s( 4.25%)p22.53( 95.75%) 1206. (0.00003) RY*( 5) H 94 s( 8.81%)p10.36( 91.19%) 1207. (0.00545) RY*( 1) C 95 s( 0.60%)p99.99( 89.40%)d16.62( 10.00%) 0.0000 -0.0266 0.0625 -0.0375 -0.0132 0.3490 0.0083 0.0195 -0.4805 -0.0102 0.0295 -0.7345 -0.0147 -0.0791 0.2038 0.0833 -0.0046 -0.0151 -0.1492 0.0489 -0.0455 0.0212 -0.1336 1208. (0.00189) RY*( 2) C 95 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0005 0.0000 0.0223 0.5675 -0.1070 0.0308 0.7643 -0.1506 -0.0100 -0.2319 0.0499 0.0003 -0.0075 -0.0171 -0.0163 -0.0171 -0.0206 0.0082 0.0112 0.0143 0.0131 1209. (0.00097) RY*( 3) C 95 s( 0.62%)p99.99( 84.01%)d24.82( 15.37%) 0.0000 0.0000 0.0787 -0.0015 0.0000 0.6534 0.0954 -0.0005 -0.3258 -0.0474 0.0013 0.5384 0.0762 0.1527 -0.0722 0.1198 -0.0441 0.0060 -0.0445 -0.0878 -0.0041 0.2981 -0.1013 1210. (0.00068) RY*( 4) C 95 s( 55.75%)p 0.08( 4.46%)d 0.71( 39.79%) 0.0000 -0.0016 0.7467 0.0032 -0.0034 -0.1200 0.0219 0.0044 0.1189 -0.0398 0.0060 0.1017 -0.0596 -0.3590 0.2258 -0.1002 0.0692 0.2695 -0.2456 0.0073 -0.0602 0.2127 -0.1462 1211. (0.00046) RY*( 5) C 95 s( 0.14%)p 3.38( 0.49%)d99.99( 99.37%) 0.0000 0.0001 0.0378 0.0045 -0.0062 0.0437 0.0163 0.0032 -0.0036 -0.0182 -0.0054 0.0446 0.0178 0.3174 0.1956 0.1231 0.0604 0.5200 0.2107 0.6116 0.3073 -0.1943 -0.1216 1212. (0.00025) RY*( 6) C 95 s( 16.98%)p 0.23( 3.86%)d 4.66( 79.15%) 0.0000 -0.0215 0.3940 -0.1188 -0.0109 0.0378 -0.0885 0.0144 -0.0515 0.0898 0.0207 -0.0596 0.1197 0.5988 -0.0830 -0.4095 0.2499 -0.1228 -0.0880 -0.2476 0.0694 -0.3266 0.0166 1213. (0.00018) RY*( 7) C 95 s( 0.06%)p99.99( 12.90%)d99.99( 87.04%) 0.0000 -0.0009 0.0203 -0.0133 -0.0011 0.0222 0.1858 -0.0004 0.0377 0.2916 0.0014 -0.0157 -0.0851 0.0182 0.0001 0.0688 -0.4764 0.0719 -0.4482 -0.1188 0.5594 -0.0710 0.3167 1214. (0.00009) RY*( 8) C 95 s( 22.19%)p 0.03( 0.63%)d 3.48( 77.18%) 1215. (0.00006) RY*( 9) C 95 s( 0.02%)p99.99( 51.10%)d99.99( 48.88%) 1216. (0.00003) RY*(10) C 95 s( 0.32%)p99.99( 34.38%)d99.99( 65.29%) 1217. (0.00004) RY*(11) C 95 s( 2.92%)p 5.91( 17.27%)d27.31( 79.81%) 1218. (0.00003) RY*(12) C 95 s( 3.39%)p 1.36( 4.60%)d27.14( 92.01%) 1219. (0.00002) RY*(13) C 95 s( 13.67%)p 4.59( 62.79%)d 1.72( 23.53%) 1220. (0.00001) RY*(14) C 95 s( 1.23%)p74.78( 91.94%)d 5.56( 6.83%) 1221. (0.00001) RY*(15) C 95 s( 3.52%)p 1.49( 5.25%)d25.90( 91.23%) 1222. (0.00000) RY*(16) C 95 s( 0.21%)p76.73( 16.18%)d99.99( 83.61%) 1223. (0.00000) RY*(17) C 95 s( 77.83%)p 0.20( 15.83%)d 0.08( 6.34%) 1224. (0.00000) RY*(18) C 95 s( 0.66%)p 7.83( 5.20%)d99.99( 94.14%) 1225. (0.00185) RY*( 1) H 96 s( 99.01%)p 0.01( 0.99%) 0.0018 0.9950 0.0025 -0.0361 0.0492 0.0784 1226. (0.00023) RY*( 2) H 96 s( 5.36%)p17.64( 94.64%) 0.0006 -0.0076 0.2315 0.6988 -0.3062 0.6035 1227. (0.00021) RY*( 3) H 96 s( 87.65%)p 0.14( 12.35%) 0.0029 -0.0278 0.9358 -0.2682 0.2184 0.0621 1228. (0.00006) RY*( 4) H 96 s( 0.00%)p 1.00(100.00%) 1229. (0.00004) RY*( 5) H 96 s( 8.00%)p11.50( 92.00%) 1230. (0.00532) RY*( 1) C 97 s( 0.79%)p99.99( 93.04%)d 7.79( 6.17%) 0.0000 -0.0208 0.0858 -0.0114 -0.0187 -0.6451 0.0038 -0.0221 -0.5017 0.0149 0.0140 0.5111 0.0015 -0.0237 -0.0723 0.0441 0.0746 -0.0197 0.1865 0.0100 -0.1139 0.0015 -0.0131 1231. (0.00186) RY*( 2) C 97 s( 6.46%)p13.05( 84.38%)d 1.42( 9.16%) 0.0000 0.0161 0.2537 0.0025 -0.0080 0.1006 -0.0208 0.0148 -0.7279 -0.0940 0.0157 -0.5412 -0.0342 0.0226 0.0517 -0.0054 0.0216 0.1540 -0.1564 -0.1728 0.0627 -0.0665 -0.0389 1232. (0.00106) RY*( 3) C 97 s( 0.32%)p99.99( 85.86%)d42.98( 13.82%) 0.0000 0.0001 0.0566 -0.0035 0.0040 -0.6706 0.0459 -0.0013 0.3268 -0.0174 0.0029 -0.5415 0.0799 0.0348 0.0421 0.0157 0.0366 -0.0968 0.0546 -0.1846 0.0687 0.2813 -0.0577 1233. (0.00079) RY*( 4) C 97 s( 75.14%)p 0.12( 8.91%)d 0.21( 15.96%) 0.0000 -0.0153 0.8658 -0.0397 -0.0158 0.0839 0.0084 -0.0189 0.1902 0.1768 0.0035 0.0917 0.0741 0.0986 -0.0920 -0.3049 0.1932 -0.0261 0.0527 0.0496 -0.0684 -0.0111 -0.0203 1234. (0.00046) RY*( 5) C 97 s( 0.03%)p99.99( 6.34%)d99.99( 93.63%) 0.0000 -0.0099 0.0015 0.0150 -0.0103 -0.1435 -0.0227 -0.0049 0.1346 0.0634 -0.0029 0.1079 0.0914 -0.5092 -0.1250 -0.2480 -0.1815 0.1814 -0.3316 -0.4772 0.0790 -0.4199 -0.1176 1235. (0.00044) RY*( 6) C 97 s( 1.69%)p 4.35( 7.37%)d53.74( 90.94%) 0.0000 -0.0121 0.1276 0.0219 -0.0034 -0.0526 -0.0484 -0.0152 0.1214 0.0013 0.0044 0.2312 0.0121 0.3520 0.2042 0.3222 -0.0169 0.6215 -0.2229 -0.2241 0.2954 0.1488 0.2100 1236. (0.00026) RY*( 7) C 97 s( 4.85%)p 5.61( 27.19%)d14.01( 67.96%) 0.0000 0.0040 0.2188 -0.0250 -0.0011 -0.0084 0.1289 -0.0086 0.0785 -0.3653 -0.0036 -0.0023 -0.3399 0.1253 -0.3632 0.3063 -0.3061 -0.2900 0.1594 -0.1852 0.1922 -0.2859 0.2864 1237. (0.00017) RY*( 8) C 97 s( 5.20%)p 4.97( 25.85%)d13.27( 68.96%) 0.0000 0.0217 0.2180 0.0630 0.0020 0.0451 0.0824 -0.0044 -0.0666 0.4348 -0.0010 0.0372 0.2340 -0.2308 0.2767 0.5175 -0.3479 -0.3539 -0.1399 0.0580 0.1139 0.0641 -0.0754 1238. (0.00013) RY*( 9) C 97 s( 7.00%)p 2.33( 16.34%)d10.96( 76.66%) 0.0000 -0.0112 -0.0384 0.2615 0.0056 -0.0241 0.2263 -0.0156 0.0386 -0.0330 -0.0137 0.1194 -0.3071 0.3695 0.2942 0.0128 0.2715 -0.3118 -0.3232 -0.2329 -0.0836 -0.1996 -0.4085 1239. (0.00009) RY*(10) C 97 s( 1.35%)p 9.19( 12.37%)d64.15( 86.29%) 1240. (0.00003) RY*(11) C 97 s( 2.68%)p 4.45( 11.95%)d31.83( 85.37%) 1241. (0.00002) RY*(12) C 97 s( 3.41%)p21.50( 73.32%)d 6.82( 23.27%) 1242. (0.00002) RY*(13) C 97 s( 1.88%)p 8.13( 15.26%)d44.12( 82.86%) 1243. (0.00001) RY*(14) C 97 s( 1.91%)p11.89( 22.66%)d39.57( 75.43%) 1244. (0.00001) RY*(15) C 97 s( 0.10%)p99.99( 98.27%)d16.06( 1.63%) 1245. (0.00000) RY*(16) C 97 s( 1.11%)p 1.73( 1.92%)d87.58( 96.98%) 1246. (0.00000) RY*(17) C 97 s( 0.05%)p21.67( 1.05%)d99.99( 98.90%) 1247. (0.00001) RY*(18) C 97 s( 86.18%)p 0.09( 8.06%)d 0.07( 5.77%) 1248. (0.00296) RY*( 1) H 98 s( 99.24%)p 0.01( 0.76%) -0.0030 0.9962 -0.0006 0.0448 0.0739 -0.0127 1249. (0.00028) RY*( 2) H 98 s( 84.19%)p 0.19( 15.81%) 0.0033 0.0152 0.9174 -0.0455 -0.1056 0.3806 1250. (0.00027) RY*( 3) H 98 s( 3.82%)p25.15( 96.18%) 0.0009 0.0035 0.1955 -0.7871 0.3507 -0.4682 1251. (0.00007) RY*( 4) H 98 s( 3.81%)p25.28( 96.19%) 1252. (0.00004) RY*( 5) H 98 s( 8.97%)p10.15( 91.03%) 1253. (0.00665) RY*( 1) C 99 s( 0.28%)p99.99( 92.57%)d25.28( 7.15%) 0.0000 -0.0067 0.0528 0.0011 0.0110 0.3906 0.0065 0.0267 0.7789 -0.0179 -0.0053 0.4060 -0.0185 0.0195 0.0441 -0.0648 0.1563 0.0234 0.0035 -0.0385 -0.1265 -0.0016 -0.1500 1254. (0.00443) RY*( 2) C 99 s( 1.34%)p70.15( 93.91%)d 3.55( 4.75%) 0.0000 -0.0014 0.1157 0.0027 -0.0005 -0.3563 -0.0176 -0.0144 -0.2611 0.0273 -0.0059 0.8613 0.0288 0.0043 0.0770 0.0224 -0.0617 -0.0532 -0.1664 -0.0260 0.0611 -0.0391 -0.0288 1255. (0.00389) RY*( 3) C 99 s( 0.26%)p99.99( 95.48%)d16.12( 4.26%) 0.0000 0.0052 0.0509 0.0050 0.0063 -0.8132 0.0097 0.0027 0.5015 0.0156 -0.0031 -0.2021 0.0267 0.1022 0.1409 0.0670 0.0703 0.0216 0.0032 -0.0071 0.0406 0.0107 0.0236 1256. (0.00206) RY*( 4) C 99 s( 87.61%)p 0.03( 2.63%)d 0.11( 9.76%) 0.0000 -0.0109 0.9359 -0.0055 -0.0106 0.0535 0.0199 -0.0125 -0.0446 0.1005 -0.0003 -0.0985 0.0316 0.1751 -0.1403 -0.1631 0.0583 0.0380 0.0363 -0.0886 0.0589 -0.0334 0.0454 1257. (0.00065) RY*( 5) C 99 s( 0.04%)p99.99( 9.59%)d99.99( 90.38%) 0.0000 0.0019 -0.0057 0.0186 -0.0006 0.1331 0.1556 0.0035 0.1228 0.1442 0.0021 -0.0283 -0.1313 0.1407 -0.0048 0.5130 -0.3482 0.1330 -0.2475 -0.3293 0.3257 -0.4194 0.1736 1258. (0.00049) RY*( 6) C 99 s( 0.01%)p 1.00( 2.96%)d32.74( 97.03%) 0.0000 -0.0033 0.0074 0.0036 -0.0088 0.0467 0.0623 0.0027 -0.0300 -0.0228 -0.0028 -0.0233 -0.1467 0.1992 0.0782 0.1656 0.0959 -0.0932 -0.3927 -0.3639 -0.2656 0.6604 0.2931 1259. (0.00042) RY*( 7) C 99 s( 0.20%)p76.95( 15.48%)d99.99( 84.32%) 0.0000 0.0086 -0.0082 0.0433 0.0025 -0.0214 -0.1658 0.0036 0.0427 0.1771 -0.0020 0.0925 0.2917 0.0112 -0.2816 0.3391 -0.0089 -0.4342 0.4695 -0.1126 -0.3124 -0.0855 0.3495 1260. (0.00028) RY*( 8) C 99 s( 1.08%)p 6.40( 6.94%)d84.82( 91.97%) 0.0000 0.0126 0.1019 -0.0174 -0.0090 0.0088 0.1942 0.0091 -0.0566 -0.0932 0.0049 -0.0156 -0.1390 0.3906 -0.0753 0.4735 -0.0563 -0.0718 -0.0563 0.5435 -0.3057 0.0202 -0.3696 1261. (0.00028) RY*( 9) C 99 s( 1.86%)p11.07( 20.55%)d41.80( 77.59%) 0.0000 0.0103 0.1357 0.0057 0.0005 0.0069 0.2126 0.0020 -0.0354 -0.0197 0.0152 -0.0877 -0.3882 -0.3368 0.3850 0.0255 0.0855 -0.6486 0.0199 -0.1485 -0.0300 -0.1680 -0.1847 1262. (0.00014) RY*(10) C 99 s( 1.60%)p 6.92( 11.06%)d54.67( 87.35%) 0.0000 -0.0028 -0.0557 0.1134 0.0081 -0.0723 0.1397 0.0029 -0.1912 0.1901 -0.0082 0.0123 -0.1134 0.0064 0.0603 0.1402 0.4410 0.4439 0.2478 -0.4137 -0.3439 -0.1766 -0.2767 1263. (0.00010) RY*(11) C 99 s( 6.42%)p 0.12( 0.80%)d14.44( 92.78%) 1264. (0.00010) RY*(12) C 99 s( 0.77%)p10.40( 8.02%)d99.99( 91.20%) 1265. (0.00006) RY*(13) C 99 s( 2.12%)p27.38( 58.09%)d18.75( 39.79%) 1266. (0.00004) RY*(14) C 99 s( 0.91%)p 1.70( 1.55%)d99.99( 97.54%) 1267. (0.00004) RY*(15) C 99 s( 0.96%)p86.61( 82.91%)d16.85( 16.13%) 1268. (0.00000) RY*(16) C 99 s( 0.05%)p99.99( 96.58%)d71.58( 3.37%) 1269. (0.00001) RY*(17) C 99 s( 94.34%)p 0.01( 0.89%)d 0.05( 4.77%) 1270. (0.00001) RY*(18) C 99 s( 0.21%)p 0.62( 0.13%)d99.99( 99.67%) 1271. (0.00581) RY*( 1) C 100 s( 1.96%)p47.87( 94.07%)d 2.02( 3.97%) 0.0000 -0.0093 0.1398 -0.0046 0.0033 0.1168 0.0099 -0.0237 -0.8057 0.0318 -0.0221 -0.5229 0.0478 0.0321 0.0179 0.1198 -0.0378 -0.1117 0.0526 0.0114 -0.0486 -0.0687 -0.0105 1272. (0.00189) RY*( 2) C 100 s( 0.01%)p 1.00( 92.48%)d 0.08( 7.52%) 0.0000 -0.0024 0.0055 -0.0043 -0.0046 0.7837 0.0881 0.0059 -0.2101 -0.0652 -0.0061 0.4959 0.0920 -0.1114 -0.0205 -0.1253 0.0152 -0.1460 -0.0088 -0.1432 0.0260 -0.0253 0.0566 1273. (0.00170) RY*( 3) C 100 s( 3.51%)p23.13( 81.10%)d 4.39( 15.39%) 0.0000 -0.0176 0.1862 0.0096 0.0079 0.4761 -0.0780 -0.0088 0.4802 0.0914 -0.0069 -0.5809 0.0410 0.2011 -0.1183 -0.2133 -0.0229 -0.1813 0.0143 0.0922 0.1055 -0.0078 0.0258 1274. (0.00060) RY*( 4) C 100 s( 30.67%)p 0.29( 8.99%)d 1.97( 60.33%) 0.0000 -0.0006 0.5538 0.0042 -0.0029 0.0306 0.0365 -0.0132 0.1520 0.1936 -0.0033 0.0852 0.1401 -0.1107 0.3980 0.2698 0.1681 -0.1248 0.1271 0.0051 -0.4543 0.0441 -0.3027 1275. (0.00049) RY*( 5) C 100 s( 40.34%)p 0.47( 18.96%)d 1.01( 40.70%) 0.0000 0.0043 0.6342 -0.0356 0.0145 -0.2636 -0.2719 0.0006 -0.1068 -0.0659 -0.0025 0.1623 -0.0621 0.0430 -0.2177 -0.3696 0.0122 -0.1551 0.0418 -0.3306 0.2640 0.0904 0.0897 1276. (0.00038) RY*( 6) C 100 s( 10.50%)p 0.51( 5.32%)d 8.02( 84.18%) 0.0000 0.0013 0.3238 -0.0098 -0.0046 -0.0109 0.1103 0.0045 -0.0523 -0.0713 -0.0124 0.1303 0.1265 0.1903 -0.1213 -0.1491 0.0854 0.3419 -0.2073 0.5065 -0.1910 -0.4582 0.3138 1277. (0.00026) RY*( 7) C 100 s( 3.01%)p 3.11( 9.38%)d29.08( 87.61%) 0.0000 -0.0049 0.1712 0.0281 -0.0213 0.1941 0.0609 0.0032 -0.0129 0.2164 0.0080 -0.0411 -0.0566 0.1123 -0.0494 0.2164 0.0585 0.7685 0.1979 -0.1999 0.1850 0.3155 0.0853 1278. (0.00025) RY*( 8) C 100 s( 0.11%)p99.99( 34.69%)d99.99( 65.20%) 0.0000 0.0032 0.0265 0.0205 -0.0034 -0.0230 0.0355 0.0019 -0.0235 -0.3461 -0.0104 0.1083 0.4615 0.3257 -0.3545 0.2078 0.0603 -0.0310 0.1338 0.2172 0.1916 0.1509 -0.4979 1279. (0.00018) RY*( 9) C 100 s( 0.31%)p19.47( 5.95%)d99.99( 93.74%) 0.0000 -0.0013 0.0463 0.0301 -0.0028 0.0509 -0.2091 -0.0093 0.0502 0.0360 0.0166 -0.0949 -0.0023 -0.7398 -0.4105 0.0131 -0.0441 0.1948 0.1210 0.0831 0.0103 -0.2843 -0.2812 1280. (0.00017) RY*(10) C 100 s( 0.51%)p41.96( 21.20%)d99.99( 78.30%) 0.0000 0.0008 0.0585 -0.0403 0.0037 -0.0039 0.0886 0.0080 -0.1093 0.3538 -0.0067 0.1573 -0.2053 0.0476 0.1672 -0.3037 -0.5253 0.0157 0.1517 0.4568 0.1844 0.1419 -0.3139 1281. (0.00012) RY*(11) C 100 s( 1.07%)p53.12( 56.96%)d39.14( 41.97%) 0.0000 -0.0010 0.0969 -0.0364 0.0010 -0.1189 0.6589 0.0006 0.0607 -0.0588 0.0064 -0.1120 0.3188 -0.2546 -0.2147 -0.1514 -0.3247 -0.0333 -0.0331 -0.1344 -0.2028 0.2865 0.1923 1282. (0.00009) RY*(12) C 100 s( 1.18%)p15.48( 18.24%)d68.42( 80.59%) 1283. (0.00006) RY*(13) C 100 s( 11.24%)p 2.84( 31.96%)d 5.05( 56.80%) 1284. (0.00004) RY*(14) C 100 s( 2.58%)p14.63( 37.69%)d23.19( 59.73%) 1285. (0.00001) RY*(15) C 100 s( 3.60%)p 6.04( 21.71%)d20.77( 74.69%) 1286. (0.00002) RY*(16) C 100 s( 0.31%)p59.13( 18.55%)d99.99( 81.14%) 1287. (0.00002) RY*(17) C 100 s( 4.20%)p 7.63( 32.03%)d15.20( 63.77%) 1288. (0.00000) RY*(18) C 100 s( 84.91%)p 0.13( 10.95%)d 0.05( 4.14%) 1289. (0.00614) RY*( 1) H 101 s( 99.86%)p 0.00( 0.14%) 0.0006 0.9993 -0.0001 0.0298 0.0085 -0.0208 1290. (0.00019) RY*( 2) H 101 s( 80.52%)p 0.24( 19.48%) -0.0050 -0.0035 0.8973 -0.0032 0.4413 0.0063 1291. (0.00019) RY*( 3) H 101 s( 0.05%)p99.99( 99.95%) 0.0015 0.0164 -0.0147 -0.8841 0.0302 -0.4659 1292. (0.00015) RY*( 4) H 101 s( 14.20%)p 6.04( 85.80%) 0.0017 0.0236 0.3760 -0.2631 -0.7725 0.4382 1293. (0.00007) RY*( 5) H 101 s( 5.39%)p17.54( 94.61%) 1294. (0.00276) RY*( 1) C 102 s( 1.52%)p59.27( 90.12%)d 5.50( 8.36%) 0.0000 -0.0010 0.1233 0.0034 0.0107 -0.8096 -0.0033 0.0130 -0.4045 0.0014 0.0023 -0.2859 -0.0086 -0.1289 0.0145 0.1608 0.0593 -0.0122 0.0032 0.1871 0.0343 0.0293 0.0141 1295. (0.00197) RY*( 2) C 102 s( 11.94%)p 6.82( 81.41%)d 0.56( 6.65%) 0.0000 0.0091 0.3454 0.0054 -0.0061 0.3287 0.0109 0.0024 0.0579 -0.0129 0.0098 -0.8373 -0.0362 0.0744 0.0783 0.0126 0.0390 -0.2076 -0.0397 0.0290 0.0263 0.0674 0.0491 1296. (0.00064) RY*( 3) C 102 s( 35.38%)p 1.64( 58.06%)d 0.19( 6.56%) 0.0000 0.0084 0.5938 -0.0330 -0.0070 -0.3093 -0.0712 0.0074 0.6693 0.1273 -0.0072 0.1188 0.0373 -0.1061 -0.0486 -0.1551 0.0639 0.0783 0.0329 -0.0263 -0.0672 -0.0411 -0.0988 1297. (0.00026) RY*( 4) C 102 s( 7.87%)p 2.60( 20.51%)d 9.09( 71.61%) 0.0000 -0.0049 0.2793 -0.0266 0.0090 0.2799 -0.1664 0.0027 -0.2404 0.1878 -0.0077 0.0733 -0.0228 -0.5391 0.2180 0.2266 -0.1080 0.3409 -0.0422 0.1636 -0.1738 -0.3451 0.1447 1298. (0.00016) RY*( 5) C 102 s( 1.29%)p 6.32( 8.16%)d70.15( 90.55%) 0.0000 -0.0038 0.1039 0.0457 0.0175 0.0961 0.1295 -0.0104 0.0305 -0.2226 0.0032 0.0539 0.0419 0.0516 0.1065 0.2452 -0.1544 0.3340 -0.1501 0.3575 -0.1763 0.6018 -0.3904 1299. (0.00012) RY*( 6) C 102 s( 2.75%)p 9.35( 25.74%)d25.99( 71.51%) 0.0000 -0.0030 0.1612 -0.0391 0.0014 0.0577 -0.1027 0.0021 -0.2307 0.4215 -0.0187 0.0374 -0.1044 -0.1625 -0.1075 0.1115 -0.0877 0.0074 0.0749 -0.5686 0.3097 0.3600 -0.3202 1300. (0.00010) RY*( 7) C 102 s( 16.89%)p 1.68( 28.44%)d 3.24( 54.67%) 0.0000 -0.0147 0.4079 -0.0479 0.0018 0.1242 -0.1278 -0.0189 -0.4252 0.1921 0.0162 0.1812 -0.0389 0.5226 -0.2619 -0.3149 0.1373 0.1074 0.0506 0.2570 -0.0671 -0.0446 -0.0150 1301. (0.00008) RY*( 8) C 102 s( 0.16%)p90.05( 14.62%)d99.99( 85.22%) 1302. (0.00005) RY*( 9) C 102 s( 0.51%)p 6.15( 3.15%)d99.99( 96.34%) 1303. (0.00001) RY*(10) C 102 s( 2.32%)p 1.49( 3.45%)d40.62( 94.23%) 1304. (0.00002) RY*(11) C 102 s( 15.62%)p 2.85( 44.46%)d 2.55( 39.91%) 1305. (0.00000) RY*(12) C 102 s( 0.17%)p18.25( 3.17%)d99.99( 96.65%) 1306. (0.00000) RY*(13) C 102 s( 96.36%)p 0.03( 2.56%)d 0.01( 1.08%) 1307. (0.00001) RY*(14) C 102 s( 0.11%)p48.90( 5.18%)d99.99( 94.71%) 1308. (0.00001) RY*(15) C 102 s( 0.04%)p99.99( 96.67%)d83.54( 3.29%) 1309. (0.00000) RY*(16) C 102 s( 0.92%)p 8.13( 7.48%)d99.61( 91.60%) 1310. (0.00001) RY*(17) C 102 s( 5.84%)p15.18( 88.63%)d 0.95( 5.53%) 1311. (0.00001) RY*(18) C 102 s( 0.34%)p54.00( 18.50%)d99.99( 81.15%) 1312. (0.00203) RY*( 1) H 103 s( 98.47%)p 0.02( 1.53%) -0.0019 0.9923 -0.0020 0.0620 -0.0950 0.0494 1313. (0.00025) RY*( 2) H 103 s( 86.09%)p 0.16( 13.91%) -0.0017 0.0305 0.9273 0.1397 0.3049 -0.1633 1314. (0.00013) RY*( 3) H 103 s( 1.73%)p56.71( 98.27%) -0.0017 0.0175 0.1305 -0.5099 0.2672 0.8070 1315. (0.00010) RY*( 4) H 103 s( 13.01%)p 6.69( 86.99%) 0.0039 -0.0850 0.3505 -0.1434 -0.9084 0.1554 1316. (0.00005) RY*( 5) H 103 s( 0.73%)p99.99( 99.27%) 1317. (0.00183) RY*( 1) H 104 s( 98.72%)p 0.01( 1.28%) -0.0031 0.9936 0.0003 -0.0083 -0.0726 0.0864 1318. (0.00016) RY*( 2) H 104 s( 61.36%)p 0.63( 38.64%) -0.0015 -0.0296 0.7828 0.1564 -0.5852 -0.1393 1319. (0.00014) RY*( 3) H 104 s( 14.41%)p 5.94( 85.59%) 0.0021 0.0769 0.3717 -0.5794 0.4689 -0.5480 1320. (0.00009) RY*( 4) H 104 s( 24.90%)p 3.02( 75.10%) 1321. (0.00003) RY*( 5) H 104 s( 0.63%)p99.99( 99.37%) 1322. (0.00164) RY*( 1) H 105 s( 96.91%)p 0.03( 3.09%) -0.0039 0.9844 -0.0025 0.0746 -0.1590 0.0061 1323. (0.00018) RY*( 2) H 105 s( 90.01%)p 0.11( 9.99%) 0.0011 0.0493 0.9475 0.0044 0.2872 -0.1320 1324. (0.00012) RY*( 3) H 105 s( 1.11%)p88.94( 98.89%) 0.0013 0.0177 0.1039 -0.9375 -0.3317 -0.0001 1325. (0.00011) RY*( 4) H 105 s( 8.89%)p10.25( 91.11%) 0.0008 -0.1109 0.2768 0.2255 -0.5567 0.7418 1326. (0.00002) RY*( 5) H 105 s( 3.10%)p31.26( 96.90%) 1327. (0.00296) RY*( 1) C 106 s( 0.66%)p99.99( 91.15%)d12.50( 8.19%) 0.0000 0.0004 0.0809 0.0036 0.0029 0.1707 0.0122 0.0177 -0.8599 -0.0071 0.0003 0.3766 -0.0233 -0.1732 -0.0564 0.1491 0.0029 -0.1217 -0.0364 0.0765 -0.0186 0.0611 -0.0212 1328. (0.00186) RY*( 2) C 106 s( 8.90%)p 9.30( 82.83%)d 0.93( 8.26%) 0.0000 0.0069 0.2982 0.0073 -0.0048 0.7275 -0.0015 0.0014 -0.0576 -0.0356 0.0141 -0.5414 -0.0347 0.1017 -0.0332 -0.0298 -0.0411 -0.1134 -0.0731 0.1768 -0.0032 -0.1082 -0.0862 1329. (0.00067) RY*( 3) C 106 s( 46.98%)p 1.04( 48.89%)d 0.09( 4.13%) 0.0000 0.0103 0.6849 -0.0249 0.0142 0.2049 0.0251 -0.0009 0.3284 0.0759 0.0036 0.5668 0.1058 0.0107 0.0054 -0.0333 0.1012 0.1249 -0.0002 0.0275 -0.0791 0.0248 0.0812 1330. (0.00032) RY*( 4) C 106 s( 23.71%)p 1.41( 33.33%)d 1.81( 42.96%) 0.0000 -0.0094 0.4864 -0.0214 0.0023 -0.3651 0.0937 0.0045 -0.0892 -0.0855 -0.0051 -0.3439 0.2401 -0.0877 0.0010 0.4213 -0.2354 0.0406 0.0353 -0.1780 0.0844 0.3114 -0.2242 1331. (0.00024) RY*( 5) C 106 s( 4.93%)p 4.28( 21.10%)d15.00( 73.97%) 0.0000 -0.0097 0.2218 -0.0076 0.0001 -0.2773 0.0554 -0.0061 -0.1795 0.0850 -0.0171 -0.2677 0.1399 -0.4195 0.1271 -0.3169 0.1821 0.3208 -0.2540 0.1943 -0.1322 -0.3557 0.2545 1332. (0.00014) RY*( 6) C 106 s( 3.78%)p 3.60( 13.59%)d21.85( 82.63%) 0.0000 -0.0061 0.1913 -0.0345 -0.0090 -0.2465 0.0937 -0.0110 -0.2182 0.0751 0.0106 -0.0628 0.0943 0.6475 -0.4669 -0.2699 0.1506 -0.0826 -0.0625 -0.0987 0.1928 -0.1333 0.1344 1333. (0.00014) RY*( 7) C 106 s( 7.85%)p 3.70( 29.01%)d 8.05( 63.14%) 0.0000 -0.0070 0.2766 0.0441 -0.0208 -0.2238 -0.3033 0.0034 0.0312 -0.2433 0.0015 -0.0170 -0.2952 -0.2164 0.0855 -0.3360 0.0280 -0.6377 0.1571 -0.0727 0.0506 -0.1066 -0.1140 1334. (0.00009) RY*( 8) C 106 s( 0.15%)p82.23( 12.01%)d99.99( 87.85%) 1335. (0.00007) RY*( 9) C 106 s( 0.42%)p99.99( 43.33%)d99.99( 56.26%) 1336. (0.00003) RY*(10) C 106 s( 0.14%)p99.99( 39.01%)d99.99( 60.85%) 1337. (0.00001) RY*(11) C 106 s( 3.28%)p22.36( 73.32%)d 7.14( 23.40%) 1338. (0.00001) RY*(12) C 106 s( 0.11%)p99.99( 32.31%)d99.99( 67.57%) 1339. (0.00001) RY*(13) C 106 s( 0.29%)p 8.88( 2.60%)d99.99( 97.11%) 1340. (0.00001) RY*(14) C 106 s( 0.18%)p91.91( 16.37%)d99.99( 83.45%) 1341. (0.00001) RY*(15) C 106 s( 0.03%)p99.99( 54.31%)d99.99( 45.65%) 1342. (0.00001) RY*(16) C 106 s( 0.01%)p79.42( 0.88%)d99.99( 99.11%) 1343. (0.00000) RY*(17) C 106 s( 0.52%)p 8.79( 4.59%)d99.99( 94.89%) 1344. (0.00000) RY*(18) C 106 s( 98.10%)p 0.02( 1.66%)d 0.00( 0.24%) 1345. (0.00283) RY*( 1) H 107 s( 99.07%)p 0.01( 0.93%) -0.0025 0.9953 -0.0010 -0.0435 -0.0861 -0.0045 1346. (0.00032) RY*( 2) H 107 s( 79.18%)p 0.26( 20.82%) -0.0017 0.0127 0.8898 -0.3332 0.3083 -0.0454 1347. (0.00016) RY*( 3) H 107 s( 7.31%)p12.68( 92.69%) 0.0026 0.0365 0.2679 0.6651 0.0466 0.6945 1348. (0.00008) RY*( 4) H 107 s( 13.92%)p 6.18( 86.08%) 1349. (0.00005) RY*( 5) H 107 s( 0.53%)p99.99( 99.47%) 1350. (0.00278) RY*( 1) H 108 s( 98.83%)p 0.01( 1.17%) -0.0003 0.9941 -0.0009 -0.0283 -0.0222 -0.1019 1351. (0.00029) RY*( 2) H 108 s( 60.60%)p 0.65( 39.40%) -0.0022 0.0070 0.7785 -0.5700 -0.1023 0.2421 1352. (0.00014) RY*( 3) H 108 s( 19.51%)p 4.12( 80.49%) 0.0003 0.0622 0.4373 0.6264 0.5648 0.3057 1353. (0.00010) RY*( 4) H 108 s( 20.62%)p 3.85( 79.38%) 0.0037 -0.0667 0.4492 0.4022 -0.4219 -0.6738 1354. (0.00005) RY*( 5) H 108 s( 0.45%)p99.99( 99.55%) 1355. (0.00162) RY*( 1) H 109 s( 98.33%)p 0.02( 1.67%) -0.0039 0.9916 0.0012 -0.0421 -0.0659 -0.1027 1356. (0.00023) RY*( 2) H 109 s( 65.84%)p 0.52( 34.16%) 0.0004 -0.0334 0.8107 -0.5258 0.1595 -0.1991 1357. (0.00018) RY*( 3) H 109 s( 1.94%)p50.58( 98.06%) -0.0003 0.0307 0.1358 0.5703 0.7093 -0.3901 1358. (0.00015) RY*( 4) H 109 s( 32.24%)p 2.10( 67.76%) 0.0006 0.0513 0.5654 0.5913 -0.3274 0.4699 1359. (0.00002) RY*( 5) H 109 s( 1.68%)p58.52( 98.32%) 1360. (0.00554) RY*( 1) C 110 s( 1.38%)p68.76( 94.89%)d 2.71( 3.73%) 0.0000 -0.0016 0.1173 -0.0056 0.0155 0.5830 -0.0445 -0.0062 0.0294 0.0051 -0.0220 -0.7778 0.0180 0.0405 0.0204 0.0938 -0.0750 -0.1387 0.0331 0.0212 -0.0015 -0.0067 0.0053 1361. (0.00223) RY*( 2) C 110 s( 0.02%)p99.99( 93.25%)d99.99( 6.72%) 0.0000 0.0052 0.0146 -0.0024 0.0049 -0.7221 -0.0731 0.0003 0.3378 0.0266 0.0066 -0.5315 -0.0915 -0.0509 -0.0070 -0.0836 0.0249 -0.0734 0.0150 -0.1611 0.0011 0.1589 -0.0118 1362. (0.00176) RY*( 3) C 110 s( 0.20%)p99.99( 80.18%)d99.31( 19.62%) 0.0000 -0.0143 0.0380 0.0180 0.0039 -0.2429 0.0130 -0.0086 -0.8294 0.0713 -0.0098 -0.2137 0.0625 0.1982 -0.1317 0.0662 0.1486 0.0552 0.1490 -0.2322 -0.0073 -0.1802 0.0377 1363. (0.00067) RY*( 4) C 110 s( 12.95%)p 1.42( 18.35%)d 5.31( 68.70%) 0.0000 -0.0046 0.3592 0.0202 0.0126 -0.1649 -0.3030 0.0052 -0.2237 -0.0433 -0.0077 0.0457 0.1012 0.0181 0.3680 0.2296 -0.4897 -0.1841 -0.4022 0.1551 0.1637 0.0974 -0.0520 1364. (0.00056) RY*( 5) C 110 s( 69.04%)p 0.15( 10.69%)d 0.29( 20.27%) 0.0000 0.0017 0.8303 -0.0316 0.0005 0.0230 0.1024 -0.0124 0.2245 0.1627 -0.0096 0.1071 0.0850 0.2391 -0.0637 -0.0288 0.1506 0.2000 0.1054 -0.1823 0.0245 -0.0773 0.1646 1365. (0.00042) RY*( 6) C 110 s( 0.73%)p17.00( 12.35%)d99.99( 86.92%) 0.0000 -0.0024 0.0850 0.0059 -0.0115 0.0695 0.1257 0.0080 -0.0827 -0.1737 -0.0077 0.0668 0.2474 -0.5115 0.3498 -0.2489 0.0067 -0.3095 0.2864 -0.4269 0.1935 0.0634 0.1476 1366. (0.00028) RY*( 7) C 110 s( 2.02%)p11.35( 22.93%)d37.13( 75.05%) 0.0000 -0.0052 0.1402 0.0229 -0.0018 -0.0291 -0.0471 0.0160 -0.1729 -0.4074 0.0114 -0.1035 0.1389 0.0261 -0.0206 -0.5379 -0.0679 0.3271 0.1670 0.4501 -0.0642 0.3337 0.0494 1367. (0.00025) RY*( 8) C 110 s( 0.23%)p71.35( 16.72%)d99.99( 83.05%) 0.0000 -0.0006 0.0478 -0.0077 -0.0083 0.0503 0.1717 -0.0017 0.0241 -0.1808 -0.0054 0.0336 0.3173 0.0164 -0.4129 0.0222 -0.2874 0.0450 -0.1141 -0.3809 -0.1108 0.2233 -0.5953 1368. (0.00022) RY*( 9) C 110 s( 1.44%)p20.45( 29.50%)d47.88( 69.06%) 0.0000 -0.0009 0.1087 0.0511 0.0017 0.0137 0.3052 0.0144 -0.1474 0.4084 -0.0006 0.0046 -0.1136 -0.1418 -0.3805 -0.2965 0.0581 -0.3810 -0.2740 0.2293 0.3176 0.2436 0.0370 1369. (0.00017) RY*(10) C 110 s( 1.87%)p 2.20( 4.11%)d50.41( 94.02%) 0.0000 -0.0003 0.1319 0.0355 0.0107 -0.0856 -0.1252 -0.0030 0.0491 -0.0125 0.0116 -0.0812 0.0932 -0.4082 -0.1751 -0.1567 -0.0493 0.1023 0.0050 0.2392 0.1647 -0.7271 -0.3041 1370. (0.00011) RY*(11) C 110 s( 0.47%)p47.86( 22.29%)d99.99( 77.24%) 0.0000 0.0001 0.0313 0.0606 0.0016 0.0319 -0.4058 0.0113 -0.0383 0.2182 0.0014 0.0285 0.0847 -0.4797 -0.3737 0.3540 -0.0773 0.2701 0.2059 0.0074 0.0155 0.3049 0.2505 1371. (0.00011) RY*(12) C 110 s( 2.85%)p21.23( 60.48%)d12.87( 36.67%) 0.0000 -0.0021 0.1549 -0.0670 -0.0059 0.1199 -0.5272 -0.0017 -0.0698 -0.1606 -0.0043 0.1154 -0.5181 -0.0274 -0.1898 -0.3199 0.0465 -0.2629 -0.0849 -0.2583 -0.2822 -0.0192 -0.0486 1372. (0.00005) RY*(13) C 110 s( 2.95%)p 7.53( 22.23%)d25.36( 74.82%) 1373. (0.00006) RY*(14) C 110 s( 11.25%)p 4.67( 52.54%)d 3.22( 36.21%) 1374. (0.00002) RY*(15) C 110 s( 1.40%)p17.67( 24.78%)d52.65( 73.82%) 1375. (0.00002) RY*(16) C 110 s( 0.24%)p82.16( 20.00%)d99.99( 79.76%) 1376. (0.00001) RY*(17) C 110 s( 0.22%)p33.25( 7.24%)d99.99( 92.54%) 1377. (0.00000) RY*(18) C 110 s( 90.74%)p 0.08( 7.71%)d 0.02( 1.55%) 1378. (0.00706) RY*( 1) H 111 s( 99.95%)p 0.00( 0.05%) 0.0012 0.9997 -0.0002 0.0001 -0.0209 -0.0087 1379. (0.00029) RY*( 2) H 111 s( 86.42%)p 0.16( 13.58%) -0.0044 0.0019 0.9296 -0.0217 -0.0682 0.3615 1380. (0.00019) RY*( 3) H 111 s( 5.33%)p17.75( 94.67%) -0.0015 0.0024 0.2309 -0.7069 0.3483 -0.5706 1381. (0.00015) RY*( 4) H 111 s( 2.90%)p33.53( 97.10%) 0.0037 0.0127 0.1697 0.6218 0.7176 -0.2636 1382. (0.00007) RY*( 5) H 111 s( 5.42%)p17.45( 94.58%) 1383. (0.00293) RY*( 1) C 112 s( 0.82%)p99.99( 91.52%)d 9.33( 7.66%) 0.0000 -0.0031 0.0905 0.0032 -0.0120 0.1315 0.0190 -0.0111 0.6228 -0.0030 0.0113 -0.7136 0.0056 -0.1414 -0.0279 0.1868 0.0271 -0.0934 -0.0327 0.0242 -0.0377 0.0799 0.0449 1384. (0.00217) RY*( 2) C 112 s( 5.49%)p16.22( 89.06%)d 0.99( 5.45%) 0.0000 0.0067 0.2342 0.0054 -0.0054 -0.0290 0.0231 0.0096 -0.7302 -0.0065 0.0058 -0.5965 -0.0063 0.1042 0.1050 0.1490 0.0507 0.0248 -0.0128 -0.0136 -0.0648 -0.0307 0.0414 1385. (0.00074) RY*( 3) C 112 s( 52.23%)p 0.87( 45.38%)d 0.05( 2.39%) 0.0000 0.0114 0.7224 -0.0194 -0.0141 -0.6356 -0.1012 0.0025 0.1581 -0.0116 -0.0082 0.1190 -0.0025 -0.0096 -0.0525 0.0636 -0.0581 0.0621 -0.0693 0.0536 0.0243 -0.0382 -0.0068 1386. (0.00030) RY*( 4) C 112 s( 11.92%)p 2.00( 23.83%)d 5.39( 64.25%) 0.0000 -0.0083 0.3448 -0.0139 0.0030 0.4028 -0.1984 -0.0069 -0.0930 0.0552 -0.0001 0.1577 -0.0104 -0.6418 0.3664 -0.0244 -0.0909 -0.1710 0.1106 0.1811 -0.0168 -0.0615 0.0959 1387. (0.00020) RY*( 5) C 112 s( 3.57%)p 2.89( 10.30%)d24.14( 86.13%) 0.0000 -0.0080 0.1880 0.0164 0.0108 0.2785 0.0382 -0.0111 -0.0408 -0.0751 -0.0037 0.1057 -0.0724 0.0254 -0.0427 0.2018 -0.1737 0.3177 -0.2659 -0.0139 -0.0298 0.6769 -0.3963 1388. (0.00014) RY*( 6) C 112 s( 2.68%)p 9.45( 25.36%)d26.83( 71.96%) 0.0000 -0.0038 0.1533 0.0576 0.0146 0.0055 0.4751 0.0097 0.0400 -0.1164 0.0164 0.0900 -0.0630 -0.0246 0.2973 0.0762 0.0921 -0.2211 0.1276 -0.7074 0.1882 0.1038 0.0682 1389. (0.00014) RY*( 7) C 112 s( 17.92%)p 1.86( 33.40%)d 2.72( 48.68%) 0.0000 -0.0124 0.4209 -0.0435 0.0119 0.5092 -0.2586 0.0101 0.0665 0.0129 -0.0010 0.0246 -0.0492 0.3788 -0.2879 -0.3092 0.2331 0.0818 -0.0099 -0.2370 0.0688 -0.1853 0.0919 1390. (0.00008) RY*( 8) C 112 s( 0.10%)p99.99( 17.96%)d99.99( 81.94%) 1391. (0.00006) RY*( 9) C 112 s( 1.65%)p16.68( 27.47%)d43.05( 70.89%) 1392. (0.00002) RY*(10) C 112 s( 2.00%)p24.48( 48.86%)d24.62( 49.14%) 1393. (0.00003) RY*(11) C 112 s( 3.94%)p 1.91( 7.53%)d22.48( 88.53%) 1394. (0.00000) RY*(12) C 112 s( 1.09%)p16.28( 17.73%)d74.56( 81.19%) 1395. (0.00000) RY*(13) C 112 s( 0.04%)p99.99( 62.55%)d99.99( 37.41%) 1396. (0.00000) RY*(14) C 112 s( 0.22%)p 8.35( 1.83%)d99.99( 97.96%) 1397. (0.00000) RY*(15) C 112 s( 95.30%)p 0.02( 2.33%)d 0.02( 2.37%) 1398. (0.00000) RY*(16) C 112 s( 0.18%)p19.70( 3.56%)d99.99( 96.26%) 1399. (0.00001) RY*(17) C 112 s( 0.44%)p99.99( 86.03%)d30.70( 13.53%) 1400. (0.00000) RY*(18) C 112 s( 0.46%)p12.13( 5.59%)d99.99( 93.95%) 1401. (0.00169) RY*( 1) H 113 s( 97.92%)p 0.02( 2.08%) -0.0035 0.9895 0.0005 0.1401 -0.0076 -0.0340 1402. (0.00024) RY*( 2) H 113 s( 67.07%)p 0.49( 32.93%) 0.0007 -0.0216 0.8187 0.2488 -0.2351 0.4605 1403. (0.00014) RY*( 3) H 113 s( 24.92%)p 3.01( 75.08%) 0.0007 0.0831 0.4922 -0.7100 -0.0173 -0.4964 1404. (0.00012) RY*( 4) H 113 s( 7.94%)p11.59( 92.06%) 0.0002 -0.0466 0.2780 0.3217 0.8760 -0.2229 1405. (0.00002) RY*( 5) H 113 s( 2.17%)p45.02( 97.83%) 1406. (0.00167) RY*( 1) H 114 s( 98.90%)p 0.01( 1.10%) -0.0031 0.9945 0.0005 0.0585 0.0858 0.0146 1407. (0.00021) RY*( 2) H 114 s( 34.04%)p 1.94( 65.96%) -0.0012 -0.0180 0.5832 0.5242 -0.2498 0.5678 1408. (0.00012) RY*( 3) H 114 s( 15.48%)p 5.46( 84.52%) 0.0025 0.0358 0.3918 -0.8258 0.0793 0.3961 1409. (0.00012) RY*( 4) H 114 s( 50.20%)p 0.99( 49.80%) 0.0006 0.0033 0.7085 0.0066 0.0722 -0.7019 1410. (0.00003) RY*( 5) H 114 s( 1.40%)p70.40( 98.60%) 1411. (0.00235) RY*( 1) H 115 s( 98.73%)p 0.01( 1.27%) -0.0017 0.9936 -0.0025 0.0953 -0.0318 0.0508 1412. (0.00020) RY*( 2) H 115 s( 85.91%)p 0.16( 14.09%) 0.0018 0.0432 0.9259 -0.3553 0.0964 -0.0731 1413. (0.00014) RY*( 3) H 115 s( 0.01%)p99.99( 99.99%) 0.0007 0.0102 -0.0039 -0.1499 -0.8723 -0.4653 1414. (0.00011) RY*( 4) H 115 s( 5.76%)p16.36( 94.24%) 0.0050 -0.0394 0.2367 0.7730 0.1660 -0.5632 1415. (0.00004) RY*( 5) H 115 s( 9.60%)p 9.42( 90.40%) 1416. (0.00295) RY*( 1) C 116 s( 0.52%)p99.99( 93.20%)d12.04( 6.28%) 0.0000 -0.0020 0.0722 0.0009 -0.0122 0.8493 0.0096 -0.0100 0.4150 0.0019 0.0026 0.1950 0.0080 -0.1073 -0.0034 0.1617 0.0749 0.0312 0.0124 0.1194 0.0428 0.0471 -0.0088 1417. (0.00180) RY*( 2) C 116 s( 8.47%)p 9.94( 84.22%)d 0.86( 7.30%) 0.0000 0.0088 0.2908 0.0083 -0.0035 0.4042 0.0137 0.0071 -0.7789 -0.0043 0.0088 -0.2673 -0.0171 -0.0518 0.0020 0.1361 0.0529 -0.0924 -0.0148 -0.1002 -0.0154 -0.1222 -0.1228 1418. (0.00065) RY*( 3) C 116 s( 36.38%)p 1.55( 56.46%)d 0.20( 7.16%) 0.0000 0.0119 0.6027 -0.0206 0.0031 -0.1273 -0.0384 -0.0067 -0.1227 -0.0272 0.0088 0.7165 0.1329 0.0105 0.0306 -0.0931 0.0177 -0.0141 0.0165 -0.1106 0.1181 0.0027 0.1868 1419. (0.00026) RY*( 4) C 116 s( 10.77%)p 1.15( 12.41%)d 7.13( 76.82%) 0.0000 -0.0033 0.3266 -0.0330 0.0008 -0.1020 -0.0204 -0.0076 0.0300 -0.0673 0.0005 -0.1775 0.2762 0.0129 -0.0289 0.2170 -0.2444 0.1688 -0.1503 0.2804 -0.0710 0.6711 -0.2744 1420. (0.00018) RY*( 5) C 116 s( 4.71%)p 1.27( 6.00%)d18.96( 89.29%) 0.0000 -0.0069 0.2165 0.0138 -0.0006 -0.1104 -0.0592 -0.0031 0.0717 -0.0078 -0.0195 -0.1772 -0.0857 -0.6440 0.4558 0.0117 -0.1010 0.2834 -0.0680 0.2553 -0.0450 -0.2672 0.1912 1421. (0.00014) RY*( 6) C 116 s( 2.27%)p13.04( 29.63%)d29.96( 68.10%) 0.0000 -0.0064 0.1373 -0.0620 0.0137 0.0704 0.0176 -0.0107 0.1132 -0.1279 -0.0041 -0.3295 0.3911 -0.1753 0.0735 -0.5742 0.3278 -0.2398 0.2290 -0.1360 0.1400 0.2163 0.1131 1422. (0.00010) RY*( 7) C 116 s( 13.14%)p 1.57( 20.61%)d 5.04( 66.25%) 1423. (0.00008) RY*( 8) C 116 s( 1.11%)p36.25( 40.36%)d52.57( 58.53%) 1424. (0.00004) RY*( 9) C 116 s( 5.34%)p 0.17( 0.93%)d17.54( 93.72%) 1425. (0.00003) RY*(10) C 116 s( 11.03%)p 4.49( 49.55%)d 3.57( 39.41%) 1426. (0.00001) RY*(11) C 116 s( 5.37%)p12.35( 66.40%)d 5.25( 28.22%) 1427. (0.00000) RY*(12) C 116 s( 0.26%)p23.04( 6.08%)d99.99( 93.66%) 1428. (0.00000) RY*(13) C 116 s( 0.08%)p99.99( 97.53%)d28.66( 2.38%) 1429. (0.00000) RY*(14) C 116 s( 0.60%)p 4.39( 2.64%)d99.99( 96.76%) 1430. (0.00001) RY*(15) C 116 s( 1.25%)p23.77( 29.79%)d55.03( 68.96%) 1431. (0.00000) RY*(16) C 116 s( 0.00%)p 1.00( 2.96%)d32.75( 97.04%) 1432. (0.00000) RY*(17) C 116 s( 98.68%)p 0.01( 0.79%)d 0.01( 0.53%) 1433. (0.00000) RY*(18) C 116 s( 0.03%)p25.50( 0.72%)d99.99( 99.25%) 1434. (0.00125) RY*( 1) H 117 s( 96.52%)p 0.04( 3.48%) -0.0026 0.9825 -0.0009 -0.0749 0.0539 -0.1620 1435. (0.00019) RY*( 2) H 117 s( 99.21%)p 0.01( 0.79%) 0.0007 0.0057 0.9960 0.0524 0.0664 0.0264 1436. (0.00014) RY*( 3) H 117 s( 0.32%)p99.99( 99.68%) 0.0029 0.0012 0.0561 0.2508 -0.8789 -0.4018 1437. (0.00011) RY*( 4) H 117 s( 1.44%)p68.36( 98.56%) -0.0044 0.1149 0.0345 -0.4512 -0.4691 0.7496 1438. (0.00003) RY*( 5) H 117 s( 2.53%)p38.51( 97.47%) 1439. (0.00167) RY*( 1) H 118 s( 98.62%)p 0.01( 1.38%) -0.0028 0.9931 0.0007 -0.0053 0.1098 -0.0416 1440. (0.00017) RY*( 2) H 118 s( 39.35%)p 1.54( 60.65%) 0.0015 -0.0254 0.6268 -0.7276 0.0915 -0.2621 1441. (0.00014) RY*( 3) H 118 s( 4.15%)p23.08( 95.85%) -0.0034 -0.0560 0.1959 0.4926 0.2195 -0.8171 1442. (0.00011) RY*( 4) H 118 s( 56.25%)p 0.78( 43.75%) 0.0010 0.0459 0.7486 0.4704 -0.2479 0.3934 1443. (0.00004) RY*( 5) H 118 s( 1.65%)p59.65( 98.35%) 1444. (0.00152) RY*( 1) H 119 s( 97.34%)p 0.03( 2.66%) -0.0037 0.9866 -0.0034 0.0215 0.0513 -0.1532 1445. (0.00020) RY*( 2) H 119 s( 71.90%)p 0.39( 28.10%) 0.0011 0.0720 0.8449 0.0218 -0.4352 0.3019 1446. (0.00013) RY*( 3) H 119 s( 13.90%)p 6.20( 86.10%) -0.0024 -0.1016 0.3587 -0.5979 0.1719 -0.6885 1447. (0.00011) RY*( 4) H 119 s( 14.88%)p 5.72( 85.12%) 0.0023 -0.0288 0.3846 0.3234 0.8532 0.1368 1448. (0.00002) RY*( 5) H 119 s( 2.01%)p48.82( 97.99%) 1449. (0.03643) BD*( 1)Sn 1 - P 2 ( 71.82%) 0.8475*Sn 1 s( 8.02%)p11.47( 91.98%) -0.2820 -0.0263 -0.6027 -0.0087 -0.2866 -0.0039 -0.6888 -0.0019 ( 28.18%) -0.5309* P 2 s( 11.43%)p 7.72( 88.21%)d 0.03( 0.36%) 0.0000 -0.0001 -0.3371 0.0263 0.0003 0.0000 0.0000 0.6154 0.0001 -0.0066 0.0004 0.0002 0.5078 0.0461 -0.0017 0.0001 0.0001 0.4930 0.0099 -0.0133 0.0005 -0.0288 0.0051 -0.0356 0.0059 -0.0366 0.0061 0.0040 -0.0029 -0.0059 0.0052 1450. (0.10405) BD*( 1)Sn 1 - P 61 ( 80.51%) 0.8973*Sn 1 s( 0.72%)p99.99( 99.28%) -0.0846 -0.0076 0.2717 -0.0079 0.7958 0.0165 -0.5338 -0.0195 ( 19.49%) -0.4415* P 61 s( 1.02%)p96.88( 98.92%)d 0.06( 0.06%) 0.0000 0.0000 -0.1009 0.0053 0.0001 0.0000 0.0000 -0.1831 -0.0010 0.0023 -0.0001 0.0002 0.8796 -0.0429 0.0022 0.0000 -0.0001 -0.4244 -0.0044 -0.0026 -0.0001 0.0158 -0.0019 0.0027 -0.0010 -0.0068 0.0034 0.0059 -0.0010 0.0141 -0.0038 1451. (0.04824) BD*( 1) P 2 - C 3 ( 63.72%) 0.7983* P 2 s( 16.13%)p 5.15( 83.13%)d 0.05( 0.74%) 0.0000 -0.0001 0.4002 0.0339 -0.0011 0.0000 0.0002 0.6697 -0.0188 0.0087 -0.0006 0.0000 0.0427 -0.0082 0.0063 -0.0002 -0.0001 -0.6143 0.0538 -0.0158 0.0004 -0.0113 0.0083 -0.0713 -0.0109 0.0042 0.0031 0.0374 0.0037 0.0229 -0.0004 ( 36.28%) -0.6023* C 3 s( 27.63%)p 2.61( 72.21%)d 0.01( 0.16%) -0.0001 0.5249 -0.0281 -0.0013 -0.6234 0.0407 0.0012 -0.0687 0.0105 0.0004 0.5709 -0.0335 -0.0012 -0.0008 0.0009 -0.0365 0.0047 -0.0014 0.0002 0.0140 0.0030 0.0048 0.0028 1452. (0.05954) BD*( 1) P 2 - C 32 ( 62.69%) 0.7917* P 2 s( 18.70%)p 4.31( 80.64%)d 0.04( 0.67%) 0.0000 0.0001 0.4303 0.0422 0.0001 0.0000 0.0001 0.3031 0.0094 0.0014 -0.0006 -0.0002 -0.6311 0.0153 -0.0122 0.0004 0.0001 0.5588 -0.0571 0.0126 -0.0002 -0.0434 0.0000 0.0252 0.0120 -0.0565 -0.0072 -0.0259 -0.0052 -0.0056 0.0057 ( 37.31%) -0.6108* C 32 s( 27.15%)p 2.68( 72.67%)d 0.01( 0.18%) -0.0001 0.5206 -0.0223 -0.0013 -0.3868 0.0095 0.0012 0.4865 -0.0244 -0.0024 -0.5812 0.0452 0.0007 -0.0107 -0.0047 0.0220 -0.0034 -0.0324 0.0027 -0.0069 0.0006 0.0047 0.0026 1453. (0.03349) BD*( 1) C 3 - C 4 ( 50.34%) 0.7095* C 3 s( 35.67%)p 1.80( 64.24%)d 0.00( 0.09%) -0.0001 0.5969 0.0192 0.0005 0.2216 0.0003 0.0012 0.7383 0.0176 0.0013 -0.2187 -0.0057 -0.0013 0.0095 0.0060 -0.0196 0.0038 -0.0103 -0.0060 -0.0095 -0.0076 -0.0077 -0.0038 ( 49.66%) -0.7047* C 4 s( 35.16%)p 1.84( 64.77%)d 0.00( 0.07%) 0.0000 0.5929 0.0099 -0.0006 -0.2543 -0.0086 0.0001 -0.7184 0.0047 -0.0023 0.2586 0.0049 0.0001 0.0062 0.0068 -0.0092 0.0060 -0.0067 -0.0060 -0.0157 -0.0011 -0.0117 0.0019 1454. (0.03743) BD*( 1) C 3 - C 11 ( 50.44%) 0.7102* C 3 s( 36.54%)p 1.73( 63.38%)d 0.00( 0.08%) 0.0000 0.6041 0.0195 0.0008 0.3291 0.0030 0.0009 -0.6696 -0.0199 -0.0002 -0.2769 -0.0030 -0.0007 -0.0102 -0.0082 -0.0204 0.0016 0.0093 0.0074 -0.0049 -0.0050 -0.0047 -0.0031 ( 49.56%) -0.7040* C 11 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5971 0.0130 -0.0006 -0.3647 -0.0101 -0.0005 0.6331 -0.0091 0.0019 0.3295 0.0080 0.0004 -0.0092 -0.0076 -0.0102 0.0029 0.0088 0.0066 -0.0127 0.0016 -0.0092 0.0021 1455. (0.38536) BD*( 2) C 3 - C 11 ( 46.53%) 0.6821* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) -0.0002 0.0039 0.0016 -0.0001 -0.6718 -0.0129 -0.0013 -0.0208 0.0048 0.0009 -0.7399 -0.0208 -0.0014 0.0013 0.0033 0.0020 -0.0013 0.0037 0.0039 -0.0016 -0.0043 0.0029 0.0076 ( 53.47%) -0.7312* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0019 0.0016 0.0001 -0.6583 -0.0113 0.0002 0.0105 0.0033 0.0004 -0.7522 -0.0157 0.0000 -0.0095 -0.0036 0.0007 -0.0003 -0.0112 -0.0039 -0.0012 0.0027 -0.0010 -0.0029 1456. (0.02806) BD*( 1) C 4 - C 5 ( 49.60%) 0.7042* C 4 s( 33.45%)p 1.99( 66.48%)d 0.00( 0.07%) 0.0001 -0.5783 -0.0051 -0.0013 -0.6028 -0.0049 -0.0006 -0.0681 -0.0137 -0.0006 0.5445 0.0051 0.0011 0.0020 -0.0043 0.0239 0.0011 -0.0012 0.0025 -0.0047 -0.0096 -0.0005 -0.0053 ( 50.40%) -0.7100* C 5 s( 36.76%)p 1.72( 63.16%)d 0.00( 0.08%) -0.0001 -0.6063 -0.0060 0.0006 0.6001 0.0018 -0.0003 0.0409 -0.0203 0.0011 -0.5190 0.0004 0.0008 -0.0040 -0.0010 0.0257 0.0017 0.0050 -0.0002 -0.0028 -0.0079 0.0019 -0.0045 1457. (0.33804) BD*( 2) C 4 - C 5 ( 51.24%) 0.7158* C 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0096 -0.0014 0.0001 0.6618 0.0014 -0.0005 0.0430 0.0022 -0.0001 0.7482 0.0042 0.0005 -0.0033 0.0007 0.0023 0.0007 -0.0051 0.0007 0.0054 0.0040 -0.0123 -0.0050 ( 48.76%) -0.6983* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0009 -0.0004 0.0002 0.6525 -0.0003 0.0059 0.0398 0.0016 -0.0004 0.7566 0.0009 0.0049 -0.0054 -0.0012 -0.0013 -0.0006 -0.0053 -0.0014 -0.0071 -0.0007 0.0129 0.0018 1458. (0.03533) BD*( 1) C 4 - C 12 ( 49.67%) 0.7048* C 4 s( 31.31%)p 2.19( 68.65%)d 0.00( 0.04%) 0.0000 -0.5594 0.0109 0.0006 0.3651 -0.0189 -0.0005 -0.6901 0.0188 0.0004 -0.2761 0.0073 -0.0005 0.0070 0.0063 0.0078 -0.0046 -0.0016 -0.0067 0.0094 0.0006 0.0090 -0.0010 ( 50.33%) -0.7094* C 12 s( 27.74%)p 2.60( 72.20%)d 0.00( 0.07%) -0.0003 -0.5267 -0.0021 -0.0008 -0.4019 -0.0045 -0.0004 0.6966 -0.0067 -0.0004 0.2739 -0.0061 0.0002 0.0168 0.0002 0.0056 -0.0008 -0.0124 -0.0026 0.0101 -0.0016 0.0091 0.0019 1459. (0.01705) BD*( 1) C 5 - H 6 ( 39.77%) 0.6307* C 5 s( 27.37%)p 2.65( 72.57%)d 0.00( 0.05%) 0.0004 -0.5227 0.0218 0.0005 -0.2518 -0.0047 0.0023 -0.7716 0.0136 0.0053 0.2583 0.0033 -0.0023 -0.0081 -0.0048 0.0068 -0.0038 0.0087 0.0041 0.0140 0.0033 0.0090 0.0009 ( 60.23%) -0.7761* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0013 0.0045 0.0140 -0.0043 1460. (0.01605) BD*( 1) C 5 - C 7 ( 49.75%) 0.7053* C 5 s( 35.73%)p 1.80( 64.19%)d 0.00( 0.08%) -0.0001 -0.5974 -0.0190 -0.0011 -0.3872 -0.0308 -0.0001 0.6317 -0.0172 0.0010 0.3013 0.0282 -0.0004 0.0107 0.0067 0.0132 -0.0034 -0.0067 -0.0060 0.0165 -0.0013 0.0119 -0.0005 ( 50.25%) -0.7089* C 7 s( 36.07%)p 1.77( 63.85%)d 0.00( 0.08%) -0.0001 -0.6004 -0.0115 -0.0004 0.3439 0.0216 0.0014 -0.6692 0.0318 0.0010 -0.2656 -0.0201 -0.0011 0.0141 0.0050 0.0176 -0.0053 -0.0103 -0.0045 0.0073 0.0020 0.0083 0.0002 1461. (0.01545) BD*( 1) C 7 - H 8 ( 39.89%) 0.6316* C 7 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.05%) 0.0004 -0.5251 0.0210 0.0005 -0.6445 -0.0108 0.0051 -0.0787 -0.0012 0.0007 0.5491 0.0097 -0.0046 -0.0023 -0.0011 0.0204 0.0016 0.0023 0.0005 -0.0087 -0.0057 -0.0014 -0.0030 ( 60.11%) -0.7753* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0003 -0.0012 0.0120 0.0014 -0.0102 1462. (0.01612) BD*( 1) C 7 - C 9 ( 50.25%) 0.7089* C 7 s( 36.18%)p 1.76( 63.74%)d 0.00( 0.08%) 0.0001 0.6014 0.0126 0.0003 -0.2149 -0.0265 -0.0014 -0.7366 0.0265 0.0008 0.2163 0.0222 0.0012 0.0115 0.0037 -0.0146 0.0063 -0.0111 -0.0031 -0.0130 -0.0037 -0.0097 -0.0009 ( 49.75%) -0.7053* C 9 s( 35.93%)p 1.78( 63.99%)d 0.00( 0.08%) 0.0001 0.5990 0.0200 0.0011 0.2761 0.0330 -0.0004 0.7094 -0.0096 0.0015 -0.2416 -0.0295 0.0001 0.0052 0.0065 -0.0111 0.0046 -0.0055 -0.0056 -0.0196 -0.0019 -0.0130 -0.0001 1463. (0.33574) BD*( 2) C 7 - C 9 ( 50.85%) 0.7131* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0027 -0.0019 -0.0001 0.6470 0.0020 0.0053 0.0326 -0.0009 0.0003 0.7616 0.0032 0.0058 -0.0059 -0.0030 -0.0017 -0.0002 -0.0066 -0.0031 -0.0056 -0.0014 0.0104 0.0030 ( 49.15%) -0.7011* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0018 -0.0018 -0.0002 0.6425 -0.0004 0.0038 0.0124 -0.0009 -0.0004 0.7660 -0.0009 0.0043 0.0085 0.0038 -0.0007 0.0005 0.0102 0.0040 -0.0017 0.0013 0.0030 -0.0026 1464. (0.01744) BD*( 1) C 9 - H 10 ( 39.84%) 0.6312* C 9 s( 27.26%)p 2.67( 72.68%)d 0.00( 0.05%) -0.0004 0.5217 -0.0212 -0.0004 0.3839 0.0039 -0.0030 -0.6952 0.0150 0.0041 -0.3095 -0.0024 0.0027 -0.0115 -0.0060 -0.0093 0.0026 0.0094 0.0051 -0.0101 -0.0011 -0.0078 -0.0003 ( 60.16%) -0.7756* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 0.0014 -0.0065 0.0125 0.0051 1465. (0.02840) BD*( 1) C 9 - C 11 ( 50.38%) 0.7098* C 9 s( 36.67%)p 1.72( 63.25%)d 0.00( 0.08%) 0.0001 0.6056 0.0040 -0.0007 -0.6023 0.0023 -0.0002 -0.1047 -0.0180 0.0012 0.5083 -0.0023 0.0003 -0.0006 0.0019 -0.0263 -0.0014 0.0005 -0.0015 0.0045 0.0077 -0.0026 0.0042 ( 49.62%) -0.7044* C 11 s( 32.74%)p 2.05( 67.18%)d 0.00( 0.08%) -0.0002 0.5722 0.0054 0.0012 0.6142 0.0058 0.0014 0.0921 -0.0089 -0.0004 -0.5347 -0.0072 -0.0009 0.0065 -0.0007 -0.0237 -0.0015 -0.0052 0.0002 0.0044 0.0106 -0.0023 0.0059 1466. (0.03515) BD*( 1) C 11 - C 22 ( 49.55%) 0.7039* C 11 s( 31.53%)p 2.17( 68.44%)d 0.00( 0.04%) 0.0000 -0.5614 0.0113 0.0005 0.2359 -0.0047 0.0006 0.7675 -0.0266 -0.0006 -0.1973 0.0038 -0.0002 -0.0016 -0.0060 0.0064 -0.0056 0.0008 0.0050 0.0118 0.0033 0.0080 0.0011 ( 50.45%) -0.7103* C 22 s( 27.40%)p 2.65( 72.53%)d 0.00( 0.07%) -0.0003 -0.5234 -0.0021 -0.0008 -0.2366 0.0033 -0.0002 -0.7976 0.0009 0.0002 0.1820 -0.0015 0.0005 -0.0114 -0.0026 0.0021 -0.0017 0.0092 0.0026 0.0187 0.0020 0.0110 -0.0004 1467. (0.02819) BD*( 1) C 12 - H 13 ( 38.27%) 0.6187* C 12 s( 21.15%)p 3.72( 78.76%)d 0.00( 0.09%) 0.0002 -0.4595 0.0188 0.0006 0.3159 -0.0068 -0.0009 0.1555 -0.0138 0.0004 -0.8144 0.0091 0.0002 -0.0050 -0.0017 0.0162 0.0021 0.0107 0.0018 -0.0011 0.0010 -0.0221 -0.0024 ( 61.73%) -0.7857* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0013 -0.0051 -0.0040 0.0122 1468. (0.02006) BD*( 1) C 12 - C 14 ( 49.29%) 0.7021* C 12 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.04%) -0.0001 -0.5000 -0.0070 0.0000 0.6754 0.0140 0.0010 -0.1877 -0.0077 -0.0006 0.5078 -0.0040 0.0029 0.0039 -0.0009 -0.0174 -0.0002 0.0040 -0.0008 -0.0085 0.0047 -0.0011 0.0011 ( 50.71%) -0.7121* C 14 s( 30.42%)p 2.29( 69.52%)d 0.00( 0.06%) -0.0006 -0.5515 -0.0049 -0.0016 -0.6531 0.0004 0.0033 0.1734 0.0077 0.0014 -0.4883 0.0027 -0.0020 0.0080 -0.0003 -0.0202 0.0004 0.0046 0.0005 -0.0115 -0.0007 0.0011 -0.0007 1469. (0.01786) BD*( 1) C 12 - C 18 ( 49.29%) 0.7021* C 12 s( 26.12%)p 2.83( 73.85%)d 0.00( 0.03%) -0.0002 -0.5109 -0.0131 0.0002 -0.5306 0.0014 -0.0013 -0.6740 -0.0059 -0.0012 -0.0469 -0.0201 0.0004 -0.0147 0.0047 -0.0001 -0.0001 -0.0007 0.0009 0.0024 -0.0003 0.0088 0.0003 ( 50.71%) -0.7121* C 18 s( 30.89%)p 2.23( 69.03%)d 0.00( 0.08%) -0.0005 -0.5558 -0.0058 -0.0016 0.4893 -0.0068 -0.0014 0.6670 0.0051 -0.0016 0.0761 0.0099 -0.0020 -0.0223 0.0013 -0.0030 0.0002 -0.0048 0.0010 0.0067 -0.0004 0.0137 -0.0007 1470. (0.00941) BD*( 1) C 14 - H 15 ( 40.10%) 0.6333* C 14 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0000 0.4799 -0.0039 -0.0006 0.2521 0.0155 0.0001 0.1442 -0.0018 0.0013 -0.8272 0.0032 -0.0042 0.0034 -0.0004 -0.0197 0.0027 -0.0059 -0.0015 0.0026 -0.0012 0.0206 0.0042 ( 59.90%) -0.7739* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0005 -0.0044 -0.0022 0.0157 1471. (0.00901) BD*( 1) C 14 - H 16 ( 40.28%) 0.6347* C 14 s( 22.95%)p 3.35( 76.96%)d 0.00( 0.09%) -0.0001 0.4790 0.0014 -0.0005 -0.4190 0.0077 -0.0013 0.7197 0.0040 0.0025 0.2757 0.0090 -0.0019 -0.0158 -0.0031 -0.0114 0.0006 0.0171 -0.0011 -0.0121 -0.0010 -0.0056 -0.0033 ( 59.72%) -0.7728* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0004 0.0092 -0.0134 -0.0037 1472. (0.00909) BD*( 1) C 14 - H 17 ( 40.29%) 0.6347* C 14 s( 23.56%)p 3.24( 76.35%)d 0.00( 0.09%) 0.0000 0.4854 -0.0007 -0.0004 -0.5772 0.0094 0.0038 -0.6557 -0.0103 0.0032 -0.0087 0.0109 0.0017 0.0242 0.0029 -0.0003 -0.0010 -0.0021 0.0017 -0.0063 0.0011 -0.0149 -0.0008 ( 59.71%) -0.7727* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0004 0.0090 0.0084 0.0007 1473. (0.00661) BD*( 1) C 18 - H 19 ( 39.96%) 0.6321* C 18 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.09%) 0.0001 -0.4820 0.0017 0.0005 -0.7185 0.0014 -0.0007 0.1794 0.0143 -0.0011 -0.4671 -0.0009 -0.0013 0.0146 -0.0019 -0.0198 -0.0028 0.0093 -0.0021 -0.0123 -0.0035 -0.0004 0.0017 ( 60.04%) -0.7749* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0002 0.0120 -0.0033 0.0088 1474. (0.00667) BD*( 1) C 18 - H 20 ( 40.12%) 0.6334* C 18 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0001 -0.4770 0.0010 0.0004 0.4186 0.0149 -0.0009 -0.6577 0.0051 -0.0008 -0.4044 -0.0009 -0.0006 0.0215 -0.0003 0.0138 -0.0009 -0.0152 -0.0024 0.0014 0.0043 0.0053 -0.0003 ( 59.88%) -0.7738* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0003 -0.0072 0.0106 0.0066 1475. (0.01061) BD*( 1) C 18 - H 21 ( 40.40%) 0.6356* C 18 s( 23.08%)p 3.33( 76.83%)d 0.00( 0.09%) 0.0000 -0.4804 0.0022 0.0007 -0.2604 0.0096 0.0003 -0.2980 0.0130 -0.0022 0.7819 0.0057 0.0003 -0.0010 -0.0019 0.0118 0.0021 0.0117 0.0038 -0.0005 0.0008 -0.0242 0.0000 ( 59.60%) -0.7720* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0005 0.0050 0.0060 -0.0140 1476. (0.02434) BD*( 1) C 22 - H 23 ( 38.91%) 0.6238* C 22 s( 21.88%)p 3.57( 78.04%)d 0.00( 0.08%) -0.0002 0.4675 -0.0149 -0.0008 -0.7246 0.0128 0.0006 0.0237 -0.0138 0.0011 0.5044 -0.0057 -0.0012 -0.0030 -0.0008 -0.0224 -0.0022 0.0029 0.0018 0.0159 0.0018 -0.0011 -0.0010 ( 61.09%) -0.7816* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0017 0.0009 0.0102 -0.0020 -0.0091 1477. (0.01929) BD*( 1) C 22 - C 24 ( 48.81%) 0.6987* C 22 s( 25.49%)p 2.92( 74.46%)d 0.00( 0.04%) -0.0002 -0.5049 -0.0079 0.0000 -0.6170 0.0072 -0.0025 0.4140 0.0079 0.0012 -0.4385 -0.0121 -0.0012 0.0122 0.0002 -0.0127 0.0002 0.0069 -0.0028 -0.0071 0.0007 0.0019 0.0015 ( 51.19%) -0.7155* C 24 s( 30.17%)p 2.31( 69.77%)d 0.00( 0.06%) -0.0006 -0.5492 -0.0063 -0.0014 0.5895 -0.0044 0.0005 -0.3971 -0.0071 -0.0007 0.4386 -0.0033 -0.0041 0.0139 0.0003 -0.0155 -0.0007 0.0122 -0.0007 -0.0046 -0.0006 0.0019 0.0002 1478. (0.01847) BD*( 1) C 22 - C 28 ( 49.26%) 0.7019* C 22 s( 25.22%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0002 -0.5021 -0.0085 0.0000 0.1922 0.0158 0.0004 0.4369 0.0122 0.0006 0.7206 -0.0024 0.0022 -0.0044 0.0006 -0.0044 0.0018 -0.0127 0.0026 0.0023 0.0013 -0.0116 0.0006 ( 50.74%) -0.7123* C 28 s( 30.57%)p 2.27( 69.36%)d 0.00( 0.07%) -0.0006 -0.5529 -0.0040 -0.0016 -0.2083 -0.0020 0.0024 -0.4292 -0.0084 0.0011 -0.6825 0.0026 0.0012 -0.0071 0.0009 -0.0106 0.0009 -0.0193 0.0010 0.0052 -0.0006 -0.0130 0.0004 1479. (0.00950) BD*( 1) C 24 - H 25 ( 40.46%) 0.6361* C 24 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0000 -0.4788 0.0027 0.0006 -0.7428 0.0071 -0.0041 0.0682 -0.0069 0.0013 0.4616 0.0138 0.0009 -0.0005 0.0021 0.0261 0.0001 -0.0008 -0.0010 -0.0141 -0.0035 -0.0021 0.0028 ( 59.54%) -0.7716* H 25 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0006 0.0136 -0.0008 -0.0078 1480. (0.00753) BD*( 1) C 24 - H 26 ( 40.36%) 0.6353* C 24 s( 22.66%)p 3.41( 77.26%)d 0.00( 0.09%) -0.0001 0.4760 0.0010 -0.0005 -0.2567 -0.0118 0.0004 -0.8160 -0.0009 -0.0029 0.2013 -0.0079 0.0008 0.0196 -0.0021 -0.0049 0.0001 -0.0065 -0.0024 -0.0153 -0.0040 -0.0134 0.0000 ( 59.64%) -0.7723* H 26 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 0.0004 0.0040 0.0148 -0.0042 1481. (0.00678) BD*( 1) C 24 - H 27 ( 39.22%) 0.6263* C 24 s( 24.21%)p 3.13( 75.70%)d 0.00( 0.09%) 0.0001 -0.4920 0.0031 0.0003 -0.1828 0.0109 0.0021 -0.4128 -0.0145 0.0013 -0.7435 0.0025 0.0047 -0.0034 -0.0021 -0.0074 -0.0002 -0.0229 -0.0004 0.0066 -0.0005 -0.0158 -0.0020 ( 60.78%) -0.7796* H 27 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0008 -0.0003 0.0021 0.0052 0.0108 1482. (0.00691) BD*( 1) C 28 - H 29 ( 40.03%) 0.6327* C 28 s( 23.48%)p 3.26( 76.43%)d 0.00( 0.09%) -0.0001 0.4846 -0.0009 -0.0005 -0.6271 -0.0002 0.0009 0.4046 0.0127 -0.0007 -0.4551 0.0077 -0.0021 -0.0200 0.0002 0.0136 0.0040 -0.0138 -0.0005 0.0074 0.0001 -0.0080 0.0023 ( 59.97%) -0.7744* H 29 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0001 0.0109 -0.0071 0.0077 1483. (0.00716) BD*( 1) C 28 - H 30 ( 40.31%) 0.6349* C 28 s( 22.67%)p 3.41( 77.24%)d 0.00( 0.09%) -0.0001 0.4761 -0.0007 -0.0004 -0.2995 0.0012 -0.0006 -0.7993 0.0013 -0.0010 0.2089 0.0146 -0.0006 0.0138 0.0019 -0.0066 0.0010 -0.0174 0.0022 -0.0164 -0.0019 -0.0091 -0.0030 ( 59.69%) -0.7726* H 30 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0004 0.0052 0.0140 -0.0037 1484. (0.01021) BD*( 1) C 28 - H 31 ( 40.30%) 0.6348* C 28 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.09%) 0.0000 -0.4820 0.0014 0.0006 -0.6875 -0.0086 -0.0002 0.1092 -0.0078 0.0014 0.5310 -0.0122 0.0014 0.0032 0.0014 0.0231 0.0028 0.0001 -0.0021 -0.0173 -0.0002 0.0037 -0.0028 ( 59.70%) -0.7727* H 31 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0006 0.0122 -0.0020 -0.0104 1485. (0.03508) BD*( 1) C 32 - C 33 ( 50.34%) 0.7095* C 32 s( 36.80%)p 1.72( 63.12%)d 0.00( 0.08%) 0.0000 0.6064 0.0170 0.0005 -0.3250 -0.0128 0.0001 -0.7045 -0.0062 -0.0018 0.1706 0.0024 0.0011 0.0073 0.0069 0.0069 -0.0062 -0.0179 -0.0016 -0.0124 -0.0065 -0.0073 -0.0045 ( 49.66%) -0.7047* C 33 s( 35.48%)p 1.82( 64.47%)d 0.00( 0.06%) 0.0000 0.5955 0.0094 -0.0006 0.2787 -0.0128 0.0011 0.7168 0.0041 0.0015 -0.2303 -0.0029 0.0000 0.0137 0.0005 0.0029 -0.0083 -0.0089 -0.0016 -0.0086 -0.0073 -0.0100 -0.0003 1486. (0.39974) BD*( 2) C 32 - C 33 ( 47.58%) 0.6898* C 32 s( 0.01%)p99.99( 99.97%)d 1.37( 0.02%) 0.0001 0.0008 -0.0105 0.0001 0.5464 0.0184 0.0014 -0.4263 -0.0110 -0.0008 -0.7201 -0.0199 -0.0016 -0.0038 -0.0038 0.0023 0.0030 0.0028 0.0043 -0.0049 -0.0034 -0.0018 -0.0066 ( 52.42%) -0.7240* C 33 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0008 -0.0071 -0.0001 0.5311 0.0039 -0.0001 -0.4384 -0.0128 -0.0005 -0.7247 -0.0089 -0.0004 0.0015 0.0010 -0.0085 -0.0009 -0.0074 -0.0040 0.0096 0.0032 -0.0006 0.0007 1487. (0.03155) BD*( 1) C 32 - C 40 ( 50.05%) 0.7075* C 32 s( 35.81%)p 1.79( 64.09%)d 0.00( 0.10%) 0.0000 0.5982 0.0147 0.0007 0.6669 0.0090 0.0015 0.2890 0.0049 -0.0002 0.3353 0.0095 0.0007 0.0073 0.0057 0.0247 0.0038 -0.0100 0.0081 0.0059 0.0076 -0.0047 -0.0018 ( 49.95%) -0.7068* C 40 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 0.0118 -0.0005 -0.6687 -0.0017 -0.0018 -0.2345 0.0156 -0.0011 -0.3785 -0.0036 -0.0007 0.0137 -0.0005 0.0148 0.0027 0.0005 0.0068 0.0051 0.0084 -0.0070 0.0018 1488. (0.02736) BD*( 1) C 33 - C 34 ( 49.44%) 0.7031* C 33 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) 0.0002 -0.5755 -0.0060 -0.0012 -0.3906 0.0027 -0.0001 0.4509 0.0117 0.0010 -0.5585 -0.0055 -0.0012 0.0036 0.0100 -0.0194 0.0023 0.0151 0.0033 -0.0011 0.0024 -0.0014 -0.0054 ( 50.56%) -0.7111* C 34 s( 36.61%)p 1.73( 63.32%)d 0.00( 0.08%) -0.0002 -0.6050 -0.0048 0.0006 0.3921 0.0135 -0.0009 -0.4313 0.0129 -0.0009 0.5414 -0.0001 -0.0006 0.0021 0.0080 -0.0159 -0.0007 0.0201 0.0018 0.0051 -0.0002 0.0007 -0.0046 1489. (0.03570) BD*( 1) C 33 - C 41 ( 49.95%) 0.7068* C 33 s( 31.33%)p 2.19( 68.63%)d 0.00( 0.04%) -0.0001 -0.5596 0.0105 0.0005 0.6976 -0.0230 -0.0009 0.2997 -0.0071 -0.0003 0.3306 -0.0085 0.0007 -0.0118 -0.0006 -0.0081 -0.0012 0.0024 -0.0080 -0.0041 -0.0061 0.0078 -0.0009 ( 50.05%) -0.7074* C 41 s( 28.09%)p 2.56( 71.85%)d 0.00( 0.06%) -0.0003 -0.5300 -0.0006 -0.0009 -0.7292 0.0040 -0.0001 -0.2962 0.0033 0.0006 -0.3145 0.0036 -0.0007 -0.0143 -0.0006 -0.0132 -0.0016 -0.0054 -0.0016 -0.0123 -0.0015 0.0072 0.0012 1490. (0.01712) BD*( 1) C 34 - H 35 ( 39.89%) 0.6316* C 34 s( 27.30%)p 2.66( 72.65%)d 0.00( 0.05%) -0.0005 0.5221 -0.0215 -0.0005 -0.3264 0.0131 0.0017 -0.7568 0.0068 0.0054 0.2165 0.0054 -0.0021 0.0135 0.0027 0.0005 -0.0059 -0.0094 -0.0005 -0.0102 -0.0050 -0.0095 -0.0016 ( 60.11%) -0.7753* H 35 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 0.0013 0.0058 0.0135 -0.0037 1491. (0.01605) BD*( 1) C 34 - C 36 ( 49.71%) 0.7051* C 34 s( 35.96%)p 1.78( 63.96%)d 0.00( 0.08%) -0.0001 -0.5993 -0.0195 -0.0012 -0.6793 -0.0101 -0.0009 -0.2222 0.0336 -0.0008 -0.3561 -0.0282 0.0003 -0.0177 0.0006 -0.0164 -0.0019 0.0021 -0.0066 -0.0066 -0.0070 0.0102 -0.0010 ( 50.29%) -0.7091* C 36 s( 36.03%)p 1.77( 63.88%)d 0.00( 0.08%) -0.0001 -0.6002 -0.0120 -0.0003 0.6759 -0.0061 0.0002 0.2796 -0.0387 -0.0017 0.3191 0.0189 0.0010 -0.0093 -0.0022 -0.0221 0.0006 0.0030 -0.0069 -0.0112 -0.0050 0.0059 0.0001 1492. (0.34352) BD*( 2) C 34 - C 36 ( 49.25%) 0.7018* C 34 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 -0.0010 -0.0007 -0.0001 0.5262 -0.0025 0.0040 -0.4364 -0.0001 -0.0033 -0.7297 0.0004 -0.0041 0.0020 -0.0016 -0.0066 -0.0023 -0.0067 -0.0028 0.0088 0.0039 0.0002 -0.0035 ( 50.75%) -0.7124* C 36 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0001 0.0000 -0.0003 0.5247 0.0021 0.0045 -0.4310 -0.0011 -0.0033 -0.7339 -0.0029 -0.0060 0.0053 0.0022 0.0033 0.0017 0.0023 0.0020 -0.0051 -0.0028 0.0117 0.0038 1493. (0.01550) BD*( 1) C 36 - H 37 ( 39.86%) 0.6314* C 36 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0004 -0.5259 0.0211 0.0004 -0.3983 -0.0065 0.0032 0.4874 0.0083 -0.0040 -0.5710 -0.0099 0.0048 0.0082 0.0057 -0.0134 -0.0004 0.0156 0.0020 0.0023 0.0002 -0.0024 -0.0030 ( 60.14%) -0.7755* H 37 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0003 -0.0013 0.0075 -0.0091 0.0105 1494. (0.01627) BD*( 1) C 36 - C 38 ( 50.22%) 0.7087* C 36 s( 36.12%)p 1.77( 63.80%)d 0.00( 0.08%) 0.0001 0.6009 0.0123 0.0002 0.3276 -0.0358 -0.0014 0.7046 -0.0025 0.0002 -0.1797 -0.0252 -0.0012 0.0120 0.0031 0.0044 -0.0069 -0.0167 0.0020 -0.0140 -0.0038 -0.0096 -0.0017 ( 49.78%) -0.7055* C 38 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) 0.0001 0.5989 0.0195 0.0012 -0.2639 0.0296 -0.0013 -0.7234 -0.0143 -0.0009 0.2123 0.0316 -0.0002 0.0190 0.0012 0.0061 -0.0074 -0.0095 -0.0012 -0.0089 -0.0063 -0.0128 -0.0010 1495. (0.01733) BD*( 1) C 38 - H 39 ( 39.80%) 0.6308* C 38 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0005 -0.5217 0.0210 0.0004 -0.7174 0.0068 0.0047 -0.2778 0.0140 0.0011 -0.3669 -0.0017 0.0030 -0.0115 -0.0017 -0.0146 -0.0017 -0.0018 -0.0056 -0.0091 -0.0057 0.0065 0.0000 ( 60.20%) -0.7759* H 39 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 -0.0014 0.0126 0.0053 0.0058 1496. (0.02755) BD*( 1) C 38 - C 40 ( 50.34%) 0.7095* C 38 s( 36.68%)p 1.72( 63.24%)d 0.00( 0.08%) 0.0001 0.6056 0.0044 -0.0007 -0.3586 0.0123 -0.0010 0.4797 0.0126 -0.0009 -0.5228 0.0036 -0.0003 -0.0036 -0.0078 0.0204 -0.0003 -0.0166 -0.0029 -0.0003 -0.0007 -0.0008 0.0039 ( 49.66%) -0.7047* C 40 s( 33.09%)p 2.02( 66.84%)d 0.00( 0.08%) -0.0001 0.5752 0.0049 0.0010 0.3739 0.0094 0.0012 -0.4832 0.0032 -0.0005 0.5430 0.0080 0.0009 -0.0042 -0.0104 0.0142 0.0014 -0.0190 -0.0027 -0.0070 0.0019 -0.0021 0.0062 1497. (0.33603) BD*( 2) C 38 - C 40 ( 48.62%) 0.6973* C 38 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0028 -0.0026 -0.0004 0.5345 0.0018 0.0035 -0.4095 0.0002 -0.0019 -0.7391 0.0011 -0.0042 0.0072 0.0011 0.0026 0.0006 0.0021 0.0001 -0.0045 -0.0013 0.0146 0.0019 ( 51.38%) -0.7168* C 40 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0049 -0.0044 -0.0004 0.5505 0.0069 0.0002 -0.4018 0.0000 0.0008 -0.7315 -0.0043 0.0001 -0.0096 -0.0024 0.0026 0.0002 0.0072 0.0007 -0.0055 0.0004 -0.0095 -0.0058 1498. (0.03467) BD*( 1) C 40 - C 51 ( 49.44%) 0.7031* C 40 s( 31.47%)p 2.18( 68.49%)d 0.00( 0.04%) 0.0000 -0.5608 0.0120 0.0005 -0.3304 0.0155 0.0007 -0.7407 0.0229 0.0004 0.1621 -0.0048 0.0002 -0.0122 -0.0027 -0.0062 0.0080 0.0049 -0.0006 0.0035 0.0060 0.0072 0.0025 ( 50.56%) -0.7111* C 51 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) -0.0003 -0.5226 -0.0026 -0.0006 0.3537 0.0032 -0.0005 0.7619 -0.0051 0.0000 -0.1436 -0.0004 -0.0007 -0.0170 -0.0014 0.0033 0.0026 0.0064 0.0004 0.0135 0.0022 0.0114 -0.0004 1499. (0.05172) BD*( 1) C 41 - H 42 ( 40.23%) 0.6343* C 41 s( 20.27%)p 3.93( 79.67%)d 0.00( 0.07%) 0.0000 0.4501 -0.0101 -0.0012 -0.1561 -0.0056 0.0015 0.4067 -0.0135 -0.0002 -0.7789 0.0050 0.0008 -0.0023 0.0011 0.0046 -0.0007 -0.0182 -0.0006 -0.0057 -0.0014 0.0160 0.0000 ( 59.77%) -0.7731* H 42 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0054 0.0031 0.0011 -0.0058 0.0121 1500. (0.02185) BD*( 1) C 41 - C 43 ( 48.89%) 0.6992* C 41 s( 25.75%)p 2.88( 74.21%)d 0.00( 0.04%) -0.0001 -0.5074 -0.0056 -0.0003 0.6644 0.0111 0.0009 -0.1774 -0.0030 -0.0007 -0.5188 0.0033 -0.0030 0.0064 -0.0019 0.0159 -0.0003 -0.0047 -0.0013 -0.0089 0.0003 -0.0024 -0.0006 ( 51.11%) -0.7149* C 43 s( 30.28%)p 2.30( 69.66%)d 0.00( 0.06%) -0.0006 -0.5502 -0.0089 -0.0017 -0.6420 0.0017 0.0015 0.1796 0.0033 -0.0011 0.5021 0.0013 0.0030 0.0084 -0.0005 0.0189 0.0011 -0.0061 0.0001 -0.0122 0.0002 -0.0003 -0.0006 1501. (0.01821) BD*( 1) C 41 - C 47 ( 49.15%) 0.7011* C 41 s( 25.88%)p 2.86( 74.09%)d 0.00( 0.03%) -0.0002 -0.5086 -0.0082 -0.0001 -0.0410 0.0043 -0.0006 0.8454 0.0027 0.0021 0.1559 0.0142 0.0000 0.0033 0.0002 -0.0006 -0.0004 -0.0050 0.0011 0.0151 -0.0025 0.0064 -0.0007 ( 50.85%) -0.7131* C 47 s( 30.65%)p 2.26( 69.27%)d 0.00( 0.08%) -0.0005 -0.5536 -0.0039 -0.0017 0.0121 -0.0061 0.0004 -0.8104 0.0007 0.0024 -0.1891 -0.0059 0.0026 0.0015 -0.0004 -0.0007 0.0008 -0.0119 0.0010 0.0220 -0.0005 0.0113 -0.0001 1502. (0.00912) BD*( 1) C 43 - H 44 ( 39.92%) 0.6318* C 43 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.08%) 0.0001 -0.4770 0.0019 0.0006 -0.1196 0.0116 -0.0006 0.3457 -0.0070 0.0018 -0.7985 -0.0036 -0.0055 0.0053 -0.0019 -0.0106 0.0019 0.0197 0.0002 0.0036 0.0007 -0.0163 -0.0047 ( 60.08%) -0.7751* H 44 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0005 0.0030 -0.0056 0.0150 1503. (0.00821) BD*( 1) C 43 - H 45 ( 40.05%) 0.6328* C 43 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.10%) -0.0001 0.4832 -0.0017 -0.0005 -0.7501 -0.0047 0.0025 -0.3214 0.0029 0.0021 -0.3153 0.0122 -0.0002 0.0172 0.0005 0.0178 0.0012 0.0095 -0.0017 0.0144 0.0003 -0.0054 -0.0027 ( 59.95%) -0.7743* H 45 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0012 0.0005 0.0111 0.0030 0.0023 1504. (0.00647) BD*( 1) C 43 - H 46 ( 39.27%) 0.6266* C 43 s( 23.60%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 -0.4858 0.0032 0.0004 0.0980 0.0069 0.0004 -0.8624 0.0041 0.0027 -0.0979 -0.0097 0.0015 0.0034 0.0015 0.0016 -0.0019 -0.0029 -0.0011 0.0261 0.0010 0.0141 0.0008 ( 60.73%) -0.7793* H 46 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0005 -0.0003 -0.0029 0.0117 0.0024 1505. (0.00670) BD*( 1) C 47 - H 48 ( 39.90%) 0.6316* C 47 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.09%) 0.0001 -0.4832 0.0014 0.0005 -0.6899 -0.0059 0.0001 0.2031 -0.0121 0.0020 0.4982 0.0004 0.0009 0.0042 0.0031 0.0224 0.0021 -0.0010 -0.0036 -0.0189 0.0004 -0.0020 0.0015 ( 60.10%) -0.7753* H 48 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0002 0.0117 -0.0029 -0.0091 1506. (0.00717) BD*( 1) C 47 - H 49 ( 40.16%) 0.6337* C 47 s( 22.88%)p 3.37( 77.02%)d 0.00( 0.10%) 0.0001 -0.4784 0.0010 0.0005 0.7220 0.0076 -0.0002 0.2343 -0.0115 0.0018 0.4402 0.0006 0.0015 -0.0064 -0.0029 -0.0210 -0.0016 -0.0019 -0.0030 -0.0219 0.0018 0.0033 0.0002 ( 59.84%) -0.7736* H 49 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 -0.0002 -0.0114 -0.0034 -0.0065 1507. (0.01009) BD*( 1) C 47 - H 50 ( 40.22%) 0.6342* C 47 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 -0.4803 0.0004 0.0006 -0.0389 0.0009 0.0009 0.4956 -0.0145 0.0017 -0.7218 -0.0080 0.0000 0.0007 0.0001 -0.0020 -0.0001 0.0215 0.0039 0.0035 0.0025 -0.0198 0.0007 ( 59.78%) -0.7732* H 50 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0005 0.0008 -0.0096 0.0126 1508. (0.02555) BD*( 1) C 51 - H 52 ( 38.98%) 0.6243* C 51 s( 21.53%)p 3.64( 78.39%)d 0.00( 0.08%) 0.0002 -0.4637 0.0166 0.0007 0.5331 -0.0162 0.0001 -0.4648 -0.0020 0.0007 0.5321 -0.0136 -0.0004 0.0148 0.0015 -0.0194 -0.0041 0.0136 0.0010 -0.0048 -0.0015 -0.0009 -0.0003 ( 61.02%) -0.7812* H 52 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0007 -0.0014 -0.0089 0.0061 -0.0081 1509. (0.01830) BD*( 1) C 51 - C 53 ( 49.02%) 0.7002* C 51 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.04%) -0.0002 -0.5063 -0.0080 0.0000 -0.7622 -0.0032 -0.0026 0.0810 -0.0122 0.0008 0.3940 0.0153 0.0006 0.0052 -0.0007 0.0128 -0.0023 -0.0028 -0.0023 -0.0133 0.0006 0.0036 0.0016 ( 50.98%) -0.7140* C 53 s( 30.20%)p 2.31( 69.73%)d 0.00( 0.06%) -0.0006 -0.5496 -0.0050 -0.0015 0.7319 0.0015 0.0004 -0.0768 0.0096 0.0001 -0.3944 0.0021 0.0040 0.0021 0.0007 0.0187 -0.0001 -0.0007 -0.0008 -0.0161 -0.0001 0.0042 0.0000 1510. (0.01834) BD*( 1) C 51 - C 57 ( 49.23%) 0.7017* C 51 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) -0.0002 -0.5050 -0.0091 -0.0001 -0.0911 0.0092 0.0001 -0.4426 -0.0213 -0.0007 -0.7347 0.0024 -0.0020 -0.0010 -0.0020 -0.0029 0.0010 -0.0121 0.0031 0.0048 -0.0001 -0.0126 0.0006 ( 50.77%) -0.7125* C 57 s( 30.79%)p 2.25( 69.13%)d 0.00( 0.07%) -0.0006 -0.5549 -0.0056 -0.0016 0.0744 -0.0008 0.0009 0.4487 0.0105 -0.0030 0.6959 -0.0037 -0.0013 -0.0022 0.0001 -0.0020 -0.0004 -0.0212 0.0013 0.0080 -0.0015 -0.0142 0.0007 1511. (0.00985) BD*( 1) C 53 - H 54 ( 40.52%) 0.6366* C 53 s( 22.94%)p 3.35( 76.97%)d 0.00( 0.09%) 0.0000 -0.4790 0.0025 0.0006 -0.5777 0.0110 -0.0040 0.4406 0.0005 0.0018 -0.4914 -0.0124 -0.0010 0.0135 0.0031 -0.0199 -0.0011 0.0174 -0.0005 0.0000 -0.0026 -0.0037 0.0026 ( 59.48%) -0.7712* H 54 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 0.0103 -0.0082 0.0083 1512. (0.00752) BD*( 1) C 53 - H 55 ( 40.34%) 0.6352* C 53 s( 22.63%)p 3.41( 77.28%)d 0.00( 0.09%) 0.0001 -0.4757 -0.0016 0.0005 -0.3494 0.0084 -0.0021 -0.7890 -0.0082 -0.0022 0.1670 -0.0071 0.0007 -0.0131 -0.0042 0.0004 0.0012 0.0064 0.0017 0.0217 -0.0014 0.0138 0.0001 ( 59.66%) -0.7724* H 55 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0004 0.0066 0.0140 -0.0032 1513. (0.00664) BD*( 1) C 53 - H 56 ( 39.31%) 0.6270* C 53 s( 24.18%)p 3.13( 75.73%)d 0.00( 0.09%) -0.0001 0.4917 -0.0028 -0.0003 -0.0834 -0.0175 -0.0011 -0.4197 -0.0041 0.0023 -0.7575 0.0015 0.0048 0.0045 -0.0008 0.0073 -0.0003 0.0223 0.0004 -0.0046 -0.0019 0.0174 0.0021 ( 60.69%) -0.7790* H 56 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0007 0.0003 0.0010 0.0052 0.0110 1514. (0.00639) BD*( 1) C 57 - H 58 ( 40.01%) 0.6325* C 57 s( 23.24%)p 3.30( 76.67%)d 0.00( 0.09%) -0.0001 0.4821 -0.0015 -0.0005 -0.7717 -0.0083 -0.0007 0.1018 -0.0084 0.0008 0.4008 -0.0079 0.0011 -0.0026 -0.0016 -0.0164 -0.0040 -0.0012 0.0018 0.0222 -0.0006 -0.0098 0.0017 ( 59.99%) -0.7745* H 58 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0002 0.0136 -0.0015 -0.0064 1515. (0.00688) BD*( 1) C 57 - H 59 ( 40.32%) 0.6350* C 57 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0001 -0.4769 0.0003 0.0004 -0.3148 -0.0034 0.0000 -0.8019 0.0019 -0.0005 0.1709 0.0139 -0.0009 -0.0161 -0.0011 0.0062 -0.0010 0.0153 -0.0023 0.0154 0.0020 0.0103 0.0030 ( 59.68%) -0.7725* H 59 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0003 0.0058 0.0143 -0.0034 1516. (0.00968) BD*( 1) C 57 - H 60 ( 40.48%) 0.6363* C 57 s( 23.18%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 -0.4814 0.0027 0.0006 -0.5465 -0.0020 -0.0010 0.3795 0.0114 -0.0010 -0.5696 0.0131 -0.0014 0.0162 -0.0004 -0.0178 -0.0032 0.0165 0.0004 -0.0040 -0.0012 0.0019 -0.0033 ( 59.52%) -0.7715* H 60 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0005 0.0095 -0.0067 0.0108 1517. (0.06308) BD*( 1) P 61 - C 62 ( 62.31%) 0.7894* P 61 s( 19.33%)p 4.13( 79.81%)d 0.04( 0.85%) 0.0000 0.0003 0.4386 0.0307 0.0003 0.0000 -0.0002 -0.7798 -0.0270 -0.0054 0.0005 -0.0002 -0.2753 -0.0130 -0.0023 0.0000 -0.0001 -0.3348 -0.0341 -0.0044 -0.0001 0.0438 0.0028 0.0596 0.0061 0.0115 -0.0021 0.0480 0.0001 -0.0238 -0.0033 ( 37.69%) -0.6139* C 62 s( 27.64%)p 2.61( 72.20%)d 0.01( 0.15%) 0.0000 0.5253 -0.0221 -0.0014 0.7195 -0.0389 -0.0010 0.2357 -0.0115 0.0005 0.3830 -0.0231 -0.0007 0.0139 0.0017 0.0273 -0.0022 0.0107 -0.0004 0.0181 0.0022 -0.0103 0.0044 1518. (0.10356) BD*( 1) P 61 - C 91 ( 60.76%) 0.7795* P 61 s( 20.87%)p 3.76( 78.47%)d 0.03( 0.67%) 0.0000 0.0004 0.4555 0.0337 -0.0004 0.0000 0.0000 -0.2151 0.0216 0.0013 0.0008 0.0000 0.3790 0.0049 0.0006 -0.0002 0.0002 0.7692 0.0509 0.0061 -0.0002 -0.0186 -0.0015 -0.0300 -0.0035 0.0472 0.0031 -0.0187 -0.0042 0.0530 0.0034 ( 39.24%) -0.6265* C 91 s( 26.66%)p 2.74( 73.19%)d 0.01( 0.15%) 0.0001 0.5161 -0.0166 -0.0015 0.2517 -0.0090 -0.0008 -0.4117 0.0213 0.0007 -0.7050 0.0382 0.0008 -0.0024 -0.0045 -0.0167 0.0033 0.0255 0.0006 -0.0055 0.0017 0.0214 0.0014 1519. (0.03612) BD*( 1) C 62 - C 63 ( 49.93%) 0.7066* C 62 s( 36.05%)p 1.77( 63.85%)d 0.00( 0.09%) 0.0000 -0.6003 -0.0149 -0.0008 0.5192 0.0037 0.0015 -0.5727 -0.0113 0.0001 0.2019 0.0091 0.0002 0.0090 0.0118 -0.0197 -0.0001 0.0000 0.0055 -0.0047 0.0009 0.0167 0.0021 ( 50.07%) -0.7076* C 63 s( 35.08%)p 1.85( 64.86%)d 0.00( 0.06%) 0.0000 -0.5922 -0.0113 0.0006 -0.5533 -0.0118 -0.0013 0.5388 -0.0125 0.0019 -0.2277 0.0013 -0.0003 0.0125 0.0093 -0.0095 0.0010 0.0042 0.0049 0.0056 -0.0043 0.0122 -0.0021 1520. (0.03601) BD*( 1) C 62 - C 70 ( 49.99%) 0.7070* C 62 s( 36.08%)p 1.77( 63.83%)d 0.00( 0.09%) 0.0001 -0.6005 -0.0157 -0.0005 0.1199 -0.0034 0.0015 0.7808 0.0118 0.0007 0.1188 0.0047 0.0009 -0.0097 -0.0035 -0.0138 0.0031 -0.0071 -0.0032 0.0076 0.0112 0.0172 0.0030 ( 50.01%) -0.7072* C 70 s( 35.39%)p 1.82( 64.55%)d 0.00( 0.06%) 0.0000 -0.5948 -0.0110 0.0005 -0.1838 -0.0149 -0.0001 -0.7677 0.0046 -0.0022 -0.1485 0.0007 -0.0001 -0.0014 -0.0074 -0.0050 0.0043 -0.0038 -0.0035 0.0147 0.0064 0.0134 -0.0014 1521. (0.39813) BD*( 2) C 62 - C 70 ( 45.81%) 0.6768* C 62 s( 0.02%)p99.99( 99.97%)d 0.96( 0.02%) -0.0001 0.0100 0.0086 0.0000 0.4430 0.0073 0.0011 0.0758 0.0009 0.0002 -0.8928 -0.0214 -0.0011 -0.0036 -0.0036 -0.0019 0.0036 0.0057 0.0065 0.0013 -0.0021 -0.0034 0.0058 ( 54.19%) -0.7361* C 70 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0009 0.0042 0.0002 0.4417 0.0072 -0.0003 0.0664 0.0070 0.0005 -0.8944 -0.0152 -0.0003 0.0056 0.0029 0.0044 -0.0008 -0.0132 -0.0058 -0.0025 -0.0002 -0.0001 -0.0003 1522. (0.02771) BD*( 1) C 63 - C 64 ( 49.61%) 0.7043* C 63 s( 33.10%)p 2.02( 66.82%)d 0.00( 0.08%) 0.0002 -0.5753 -0.0047 -0.0011 0.7055 0.0086 0.0015 0.2350 -0.0094 -0.0003 0.3393 0.0074 0.0004 -0.0111 -0.0039 -0.0159 -0.0024 -0.0061 -0.0007 -0.0060 -0.0106 0.0128 -0.0046 ( 50.39%) -0.7099* C 64 s( 36.71%)p 1.72( 63.22%)d 0.00( 0.08%) -0.0001 -0.6058 -0.0047 0.0008 -0.6796 0.0059 -0.0005 -0.2473 -0.0183 0.0012 -0.3297 0.0028 -0.0002 -0.0038 -0.0052 -0.0199 -0.0010 -0.0033 -0.0014 -0.0104 -0.0066 0.0136 -0.0033 1523. (0.32883) BD*( 2) C 63 - C 64 ( 51.75%) 0.7194* C 63 s( 0.01%)p99.99( 99.96%)d 2.68( 0.03%) -0.0001 -0.0097 -0.0052 -0.0004 -0.4220 -0.0030 0.0002 -0.0622 0.0032 0.0005 0.9042 0.0044 -0.0005 0.0071 0.0003 -0.0078 -0.0036 -0.0105 -0.0009 0.0045 0.0017 -0.0064 -0.0049 ( 48.25%) -0.6946* C 64 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0020 -0.0025 -0.0004 -0.4152 -0.0018 -0.0025 -0.0724 0.0000 0.0004 0.9066 -0.0007 0.0057 -0.0003 0.0003 0.0110 0.0016 -0.0032 -0.0006 -0.0065 -0.0011 0.0115 0.0012 1524. (0.03461) BD*( 1) C 63 - C 71 ( 49.40%) 0.7029* C 63 s( 31.74%)p 2.15( 68.22%)d 0.00( 0.04%) -0.0001 -0.5633 0.0106 0.0004 -0.1316 0.0001 -0.0004 -0.8056 0.0269 0.0003 -0.1230 0.0063 -0.0002 0.0025 -0.0049 -0.0062 0.0055 -0.0027 -0.0019 0.0092 0.0075 0.0102 -0.0008 ( 50.60%) -0.7113* C 71 s( 27.49%)p 2.64( 72.44%)d 0.00( 0.07%) -0.0003 -0.5243 -0.0028 -0.0007 0.1312 -0.0054 0.0005 0.8315 -0.0045 -0.0002 0.1251 0.0032 0.0007 -0.0065 -0.0020 -0.0013 0.0002 -0.0063 -0.0010 0.0218 0.0032 0.0121 -0.0010 1525. (0.01726) BD*( 1) C 64 - H 65 ( 39.72%) 0.6302* C 64 s( 27.39%)p 2.65( 72.56%)d 0.00( 0.05%) -0.0004 0.5229 -0.0211 -0.0004 -0.5749 -0.0009 0.0044 0.5895 -0.0150 -0.0035 -0.2174 -0.0009 0.0019 -0.0153 -0.0072 0.0084 -0.0013 -0.0048 -0.0036 -0.0020 0.0011 -0.0116 0.0009 ( 60.28%) -0.7764* H 65 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0014 0.0098 -0.0108 0.0035 1526. (0.01604) BD*( 1) C 64 - C 66 ( 49.77%) 0.7055* C 64 s( 35.77%)p 1.79( 64.15%)d 0.00( 0.08%) -0.0001 -0.5977 -0.0195 -0.0011 0.1845 0.0410 -0.0007 0.7641 -0.0016 0.0012 0.1469 0.0198 0.0000 0.0003 -0.0058 -0.0077 0.0042 -0.0043 -0.0030 0.0182 0.0059 0.0180 -0.0017 ( 50.23%) -0.7087* C 66 s( 36.11%)p 1.77( 63.81%)d 0.00( 0.08%) -0.0001 -0.6008 -0.0121 -0.0003 -0.1177 -0.0362 -0.0019 -0.7784 0.0190 0.0004 -0.1281 -0.0155 -0.0009 -0.0097 -0.0019 -0.0098 0.0053 -0.0089 -0.0009 0.0142 0.0066 0.0160 -0.0016 1527. (0.01536) BD*( 1) C 66 - H 67 ( 39.81%) 0.6310* C 66 s( 27.63%)p 2.62( 72.32%)d 0.00( 0.06%) -0.0004 0.5252 -0.0211 -0.0005 -0.7329 -0.0127 0.0057 -0.2343 -0.0043 0.0018 -0.3619 -0.0064 0.0030 0.0083 0.0034 0.0152 0.0011 0.0046 0.0008 0.0114 0.0052 -0.0074 0.0024 ( 60.19%) -0.7758* H 67 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0003 0.0012 0.0137 0.0044 0.0067 1528. (0.01607) BD*( 1) C 66 - C 68 ( 50.27%) 0.7090* C 66 s( 36.13%)p 1.77( 63.79%)d 0.00( 0.08%) 0.0001 0.6009 0.0121 0.0003 0.5221 0.0194 0.0014 -0.5738 0.0366 0.0014 0.1849 0.0129 0.0007 -0.0156 -0.0070 0.0150 -0.0033 -0.0045 -0.0037 0.0031 -0.0005 -0.0151 0.0020 ( 49.73%) -0.7052* C 68 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) 0.0001 0.5989 0.0197 0.0012 -0.5585 -0.0328 -0.0003 0.5283 -0.0251 0.0013 -0.2170 -0.0180 0.0003 -0.0155 -0.0077 0.0111 -0.0016 -0.0030 -0.0045 -0.0080 0.0034 -0.0173 0.0022 1529. (0.33337) BD*( 2) C 66 - C 68 ( 51.07%) 0.7146* C 66 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0016 -0.0002 -0.0001 -0.4176 -0.0010 -0.0034 -0.0869 0.0001 -0.0007 0.9043 0.0027 0.0072 0.0007 0.0007 0.0096 0.0030 -0.0039 -0.0029 -0.0055 -0.0024 0.0093 0.0027 ( 48.93%) -0.6995* C 68 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 0.0007 -0.0008 -0.0001 -0.4260 0.0006 -0.0031 -0.0812 -0.0007 -0.0008 0.9009 -0.0006 0.0053 -0.0057 -0.0013 -0.0020 -0.0032 0.0120 0.0038 0.0015 0.0024 0.0012 -0.0025 1530. (0.01718) BD*( 1) C 68 - H 69 ( 39.82%) 0.6311* C 68 s( 27.25%)p 2.67( 72.69%)d 0.00( 0.05%) -0.0005 0.5216 -0.0219 -0.0004 -0.1611 -0.0090 0.0019 -0.8234 0.0129 0.0053 -0.1507 -0.0035 0.0015 0.0048 0.0038 0.0044 -0.0036 0.0054 0.0022 -0.0156 -0.0062 -0.0125 0.0005 ( 60.18%) -0.7757* H 69 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0014 0.0024 0.0145 0.0025 1531. (0.02713) BD*( 1) C 68 - C 70 ( 50.41%) 0.7100* C 68 s( 36.70%)p 1.72( 63.22%)d 0.00( 0.08%) 0.0002 0.6058 0.0052 -0.0007 0.6924 0.0046 -0.0005 0.1851 -0.0177 0.0013 0.3437 -0.0013 -0.0004 0.0090 0.0038 0.0198 0.0011 0.0069 0.0005 0.0063 0.0074 -0.0132 0.0038 ( 49.59%) -0.7042* C 70 s( 32.88%)p 2.04( 67.04%)d 0.00( 0.08%) -0.0002 0.5734 0.0058 0.0010 -0.7046 -0.0040 -0.0010 -0.2057 -0.0111 -0.0010 -0.3626 -0.0051 -0.0007 0.0021 0.0079 0.0197 0.0009 0.0024 0.0026 0.0108 0.0081 -0.0112 0.0049 1532. (0.03501) BD*( 1) C 70 - C 81 ( 49.54%) 0.7038* C 70 s( 31.66%)p 2.16( 68.30%)d 0.00( 0.04%) -0.0001 -0.5626 0.0111 0.0004 -0.5232 0.0150 0.0001 0.6022 -0.0213 -0.0007 -0.2143 0.0050 -0.0005 0.0074 0.0084 -0.0066 0.0023 0.0014 0.0046 0.0068 -0.0015 0.0106 -0.0019 ( 50.46%) -0.7104* C 81 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.07%) -0.0003 -0.5244 -0.0019 -0.0007 0.5310 -0.0034 0.0001 -0.6316 0.0000 0.0005 0.2082 -0.0014 0.0000 0.0213 0.0026 -0.0063 0.0009 0.0085 0.0020 0.0043 -0.0009 0.0099 -0.0010 1533. (0.02639) BD*( 1) C 71 - H 72 ( 38.79%) 0.6228* C 71 s( 21.38%)p 3.67( 78.54%)d 0.00( 0.08%) 0.0002 -0.4620 0.0170 0.0008 -0.8403 0.0154 0.0004 -0.1200 -0.0088 0.0002 -0.2539 0.0094 0.0003 -0.0022 0.0011 -0.0131 -0.0023 -0.0002 0.0010 -0.0225 -0.0028 0.0108 0.0018 ( 61.21%) -0.7824* H 72 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0010 0.0130 0.0005 0.0035 1534. (0.01851) BD*( 1) C 71 - C 73 ( 48.99%) 0.6999* C 71 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0002 -0.5048 -0.0078 0.0000 0.5097 -0.0065 0.0026 -0.3043 -0.0105 -0.0004 -0.6261 -0.0134 -0.0014 0.0067 0.0009 0.0157 0.0004 -0.0068 0.0029 -0.0058 0.0012 -0.0060 0.0018 ( 51.01%) -0.7142* C 73 s( 30.16%)p 2.31( 69.78%)d 0.00( 0.06%) -0.0006 -0.5492 -0.0054 -0.0015 -0.4846 0.0027 -0.0017 0.2912 0.0087 0.0004 0.6149 -0.0034 -0.0038 0.0085 0.0003 0.0181 0.0006 -0.0123 0.0005 -0.0032 -0.0007 -0.0077 -0.0001 1535. (0.01818) BD*( 1) C 71 - C 77 ( 49.17%) 0.7012* C 71 s( 25.65%)p 2.90( 74.31%)d 0.00( 0.04%) -0.0002 -0.5064 -0.0100 -0.0001 0.1225 -0.0178 0.0003 -0.4479 -0.0106 -0.0005 0.7260 0.0053 0.0019 0.0012 0.0002 -0.0054 -0.0005 0.0126 -0.0036 0.0031 0.0012 -0.0116 0.0008 ( 50.83%) -0.7129* C 77 s( 30.75%)p 2.25( 69.18%)d 0.00( 0.07%) -0.0006 -0.5545 -0.0058 -0.0016 -0.0967 0.0066 -0.0015 0.4454 0.0077 -0.0021 -0.6956 0.0017 0.0020 0.0011 0.0011 -0.0035 -0.0001 0.0208 -0.0012 0.0075 -0.0010 -0.0152 0.0009 1536. (0.00966) BD*( 1) C 73 - H 74 ( 40.46%) 0.6361* C 73 s( 22.92%)p 3.36( 76.99%)d 0.00( 0.09%) 0.0000 0.4787 -0.0025 -0.0006 -0.8494 0.0039 -0.0045 -0.0892 -0.0060 0.0005 -0.2003 -0.0145 0.0006 0.0081 -0.0011 0.0175 -0.0022 0.0025 -0.0009 0.0200 0.0039 -0.0107 -0.0021 ( 59.54%) -0.7716* H 74 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0005 0.0154 0.0018 0.0031 1537. (0.00750) BD*( 1) C 73 - H 75 ( 40.20%) 0.6340* C 73 s( 22.69%)p 3.40( 77.22%)d 0.00( 0.09%) 0.0001 -0.4763 -0.0006 0.0004 -0.1468 -0.0083 0.0003 -0.8557 -0.0031 -0.0029 -0.1353 0.0114 -0.0010 -0.0137 0.0024 -0.0012 -0.0010 -0.0019 -0.0031 0.0209 0.0031 0.0152 0.0001 ( 59.80%) -0.7733* H 75 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0004 0.0024 0.0154 0.0031 1538. (0.00675) BD*( 1) C 73 - H 76 ( 39.37%) 0.6275* C 73 s( 24.19%)p 3.13( 75.72%)d 0.00( 0.09%) 0.0001 -0.4918 0.0022 0.0003 -0.1441 -0.0115 -0.0002 0.4169 0.0126 -0.0015 -0.7499 0.0064 0.0051 0.0069 -0.0019 -0.0086 -0.0010 0.0226 0.0010 0.0059 0.0001 -0.0154 -0.0020 ( 60.63%) -0.7786* H 76 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0007 -0.0003 0.0022 -0.0050 0.0110 1539. (0.00636) BD*( 1) C 77 - H 78 ( 39.96%) 0.6321* C 77 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) -0.0001 0.4822 -0.0011 -0.0005 0.5131 0.0058 0.0008 -0.2959 -0.0118 0.0006 -0.6447 0.0062 -0.0012 -0.0136 0.0019 -0.0200 -0.0029 0.0153 0.0000 0.0056 0.0004 0.0027 0.0039 ( 60.04%) -0.7749* H 78 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0002 -0.0096 0.0060 0.0111 1540. (0.00695) BD*( 1) C 77 - H 79 ( 40.22%) 0.6342* C 77 s( 22.81%)p 3.38( 77.10%)d 0.00( 0.09%) 0.0001 -0.4776 0.0010 0.0004 -0.2036 -0.0014 0.0000 -0.8438 0.0007 -0.0003 -0.1318 -0.0153 0.0010 -0.0121 -0.0002 -0.0038 0.0015 -0.0149 0.0031 0.0194 0.0027 0.0111 0.0028 ( 59.78%) -0.7732* H 79 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0003 0.0036 0.0147 0.0021 1541. (0.00967) BD*( 1) C 77 - H 80 ( 40.45%) 0.6360* C 77 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 0.4811 -0.0025 -0.0006 -0.8276 -0.0028 -0.0010 -0.0281 -0.0093 0.0015 -0.2858 0.0144 -0.0012 0.0051 -0.0019 0.0105 0.0042 0.0029 -0.0007 0.0234 0.0016 -0.0138 0.0009 ( 59.55%) -0.7717* H 80 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 0.0146 0.0003 0.0057 1542. (0.02984) BD*( 1) C 81 - H 82 ( 38.41%) 0.6197* C 81 s( 21.65%)p 3.61( 78.26%)d 0.00( 0.08%) 0.0002 -0.4651 0.0156 0.0007 -0.6588 0.0059 0.0015 -0.3297 0.0174 -0.0008 -0.4894 0.0042 0.0005 -0.0153 -0.0022 -0.0199 -0.0021 -0.0116 -0.0014 -0.0081 0.0001 0.0014 0.0003 ( 61.59%) -0.7848* H 82 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0014 0.0092 0.0075 0.0077 1543. (0.01939) BD*( 1) C 81 - C 83 ( 49.18%) 0.7013* C 81 s( 25.50%)p 2.92( 74.46%)d 0.00( 0.04%) -0.0002 -0.5049 -0.0094 0.0001 0.4021 -0.0123 0.0016 0.6027 0.0044 0.0019 -0.4683 -0.0140 -0.0014 -0.0117 0.0020 0.0094 0.0007 0.0112 -0.0027 0.0031 0.0001 0.0012 0.0015 ( 50.82%) -0.7129* C 83 s( 30.42%)p 2.28( 69.51%)d 0.00( 0.07%) -0.0006 -0.5515 -0.0055 -0.0016 -0.3618 0.0081 0.0001 -0.5882 -0.0043 0.0010 0.4670 0.0005 -0.0029 -0.0128 -0.0003 0.0113 -0.0004 0.0188 -0.0010 0.0070 -0.0001 0.0004 0.0002 1544. (0.01942) BD*( 1) C 81 - C 87 ( 48.98%) 0.6999* C 81 s( 25.34%)p 2.94( 74.62%)d 0.00( 0.03%) -0.0002 -0.5033 -0.0083 0.0000 -0.3478 -0.0187 -0.0002 0.3577 0.0043 0.0005 0.7049 -0.0016 0.0030 0.0046 -0.0001 0.0089 -0.0027 -0.0105 0.0025 0.0002 0.0023 -0.0108 0.0008 ( 51.02%) -0.7143* C 87 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) -0.0006 -0.5510 -0.0055 -0.0016 0.3410 0.0021 -0.0029 -0.3438 -0.0057 0.0000 -0.6790 0.0041 0.0011 0.0093 -0.0011 0.0166 -0.0012 -0.0151 0.0004 0.0001 -0.0003 -0.0128 0.0004 1545. (0.00746) BD*( 1) C 83 - H 84 ( 39.96%) 0.6321* C 83 s( 23.82%)p 3.20( 76.09%)d 0.00( 0.09%) 0.0001 -0.4880 0.0017 0.0005 0.3701 -0.0015 0.0022 -0.3376 -0.0139 0.0020 -0.7140 0.0013 -0.0016 0.0111 -0.0004 0.0120 0.0043 -0.0220 0.0015 0.0001 0.0001 -0.0129 -0.0017 ( 60.04%) -0.7749* H 84 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 -0.0001 -0.0065 0.0060 0.0124 1546. (0.00715) BD*( 1) C 83 - H 85 ( 40.16%) 0.6337* C 83 s( 22.63%)p 3.42( 77.28%)d 0.00( 0.09%) 0.0001 -0.4757 0.0005 0.0004 -0.5878 -0.0110 0.0009 0.5985 -0.0051 0.0010 -0.2626 0.0075 0.0000 0.0236 0.0019 -0.0103 -0.0010 0.0063 0.0024 -0.0056 0.0027 0.0120 0.0001 ( 59.84%) -0.7735* H 85 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0003 0.0096 -0.0113 0.0048 1547. (0.01056) BD*( 1) C 83 - H 86 ( 40.25%) 0.6344* C 83 s( 23.09%)p 3.33( 76.82%)d 0.00( 0.09%) 0.0000 0.4805 -0.0019 -0.0006 -0.6208 0.0042 -0.0006 -0.4249 0.0096 -0.0015 -0.4494 -0.0130 0.0006 0.0126 0.0040 0.0212 0.0004 0.0139 0.0006 0.0077 0.0003 0.0004 -0.0022 ( 59.75%) -0.7730* H 86 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0006 0.0118 0.0083 0.0075 1548. (0.01003) BD*( 1) C 87 - H 88 ( 40.15%) 0.6336* C 87 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 0.4810 -0.0030 -0.0006 -0.6101 -0.0112 0.0002 -0.3679 0.0038 -0.0013 -0.5098 0.0119 -0.0018 0.0149 0.0013 0.0209 0.0018 0.0083 0.0029 0.0112 -0.0011 -0.0055 0.0031 ( 59.85%) -0.7736* H 88 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0005 0.0110 0.0062 0.0100 1549. (0.00758) BD*( 1) C 87 - H 89 ( 40.26%) 0.6345* C 87 s( 22.68%)p 3.40( 77.23%)d 0.00( 0.09%) 0.0001 -0.4763 0.0001 0.0005 -0.5715 0.0013 -0.0006 0.6300 -0.0012 0.0009 -0.2202 -0.0144 0.0009 0.0205 0.0031 -0.0132 0.0016 0.0145 -0.0018 0.0016 0.0006 0.0087 0.0030 ( 59.74%) -0.7729* H 89 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0003 0.0103 -0.0112 0.0033 1550. (0.00848) BD*( 1) C 87 - H 90 ( 39.81%) 0.6310* C 87 s( 23.77%)p 3.20( 76.14%)d 0.00( 0.09%) 0.0000 -0.4876 0.0006 0.0005 -0.4287 0.0041 0.0013 -0.5902 -0.0137 0.0010 0.4786 -0.0071 0.0024 -0.0193 0.0001 0.0085 0.0032 0.0183 0.0021 0.0075 0.0001 0.0066 -0.0021 ( 60.19%) -0.7758* H 90 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0004 0.0000 0.0082 0.0107 -0.0092 1551. (0.03344) BD*( 1) C 91 - C 92 ( 49.85%) 0.7060* C 91 s( 36.65%)p 1.73( 63.26%)d 0.00( 0.09%) 0.0001 -0.6052 -0.0130 -0.0007 -0.2843 -0.0100 0.0002 -0.7334 -0.0085 -0.0009 -0.1172 -0.0041 -0.0012 -0.0094 -0.0060 0.0105 -0.0050 -0.0150 -0.0015 0.0168 0.0069 -0.0006 0.0081 ( 50.15%) -0.7082* C 92 s( 35.31%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 -0.5941 -0.0118 0.0005 0.2366 -0.0151 0.0007 0.7476 -0.0002 0.0017 0.1765 0.0092 0.0001 -0.0138 0.0002 0.0049 -0.0082 -0.0046 -0.0033 0.0122 0.0055 0.0074 0.0048 1552. (0.39756) BD*( 2) C 91 - C 92 ( 45.16%) 0.6720* C 91 s( 0.02%)p99.99( 99.96%)d 0.97( 0.02%) -0.0001 -0.0106 -0.0084 0.0001 -0.7678 -0.0170 -0.0014 0.3882 0.0036 0.0001 -0.5088 -0.0137 -0.0009 -0.0042 -0.0055 0.0035 -0.0049 -0.0038 -0.0028 -0.0041 -0.0034 0.0035 -0.0056 ( 54.84%) -0.7405* C 92 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0017 -0.0021 -0.0001 -0.7519 -0.0154 -0.0001 0.3680 0.0111 0.0003 -0.5463 -0.0097 -0.0001 0.0053 0.0045 0.0028 0.0011 0.0072 0.0029 0.0120 0.0037 -0.0043 0.0007 1553. (0.03420) BD*( 1) C 91 - C 99 ( 49.84%) 0.7060* C 91 s( 36.43%)p 1.74( 63.48%)d 0.00( 0.09%) 0.0000 0.6034 0.0130 0.0006 -0.5152 -0.0016 -0.0010 -0.3753 -0.0092 0.0004 0.4779 0.0102 0.0013 0.0113 0.0050 -0.0221 -0.0063 0.0058 -0.0099 -0.0010 0.0042 0.0088 -0.0007 ( 50.16%) -0.7082* C 99 s( 35.13%)p 1.85( 64.82%)d 0.00( 0.06%) 0.0000 0.5926 0.0103 -0.0004 0.5097 0.0030 0.0011 0.3275 -0.0160 0.0013 -0.5300 -0.0042 -0.0009 0.0131 0.0002 -0.0151 -0.0037 -0.0058 -0.0077 -0.0024 0.0073 0.0001 0.0028 1554. (0.02668) BD*( 1) C 92 - C 93 ( 49.61%) 0.7043* C 92 s( 32.85%)p 2.04( 67.07%)d 0.00( 0.08%) 0.0002 -0.5731 -0.0053 -0.0010 0.2870 -0.0020 0.0004 -0.3908 -0.0105 -0.0015 -0.6599 -0.0043 -0.0011 0.0004 0.0092 0.0199 -0.0032 -0.0129 -0.0063 0.0025 -0.0010 -0.0097 -0.0048 ( 50.39%) -0.7099* C 93 s( 36.61%)p 1.73( 63.31%)d 0.00( 0.08%) -0.0002 -0.6051 -0.0043 0.0007 -0.3068 -0.0094 0.0007 0.3811 -0.0141 0.0011 0.6273 0.0029 -0.0004 -0.0008 0.0069 0.0159 -0.0004 -0.0183 -0.0037 0.0090 -0.0024 -0.0064 -0.0045 1555. (0.03415) BD*( 1) C 92 - C 100 ( 49.24%) 0.7017* C 92 s( 31.78%)p 2.15( 68.18%)d 0.00( 0.04%) -0.0001 -0.5636 0.0122 0.0004 -0.5434 0.0158 0.0005 -0.3897 0.0184 0.0009 0.4837 -0.0132 0.0002 -0.0117 -0.0010 0.0097 0.0018 0.0018 0.0080 0.0038 -0.0062 0.0028 -0.0007 ( 50.76%) -0.7125* C 100 s( 27.32%)p 2.66( 72.61%)d 0.00( 0.07%) -0.0003 -0.5227 -0.0025 -0.0007 0.5731 -0.0047 -0.0002 0.4221 0.0044 -0.0008 -0.4684 0.0050 -0.0007 -0.0149 -0.0002 0.0171 0.0010 0.0131 0.0027 -0.0047 -0.0022 0.0016 0.0002 1556. (0.01728) BD*( 1) C 93 - H 94 ( 39.78%) 0.6307* C 93 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0005 -0.5218 0.0214 0.0005 -0.2643 0.0107 0.0013 -0.7965 0.0087 0.0052 -0.1485 -0.0084 0.0019 -0.0123 -0.0016 0.0024 -0.0058 -0.0063 -0.0008 0.0144 0.0040 0.0084 0.0044 ( 60.22%) -0.7760* H 94 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0014 0.0050 0.0137 0.0021 1557. (0.01622) BD*( 1) C 93 - C 95 ( 49.78%) 0.7056* C 93 s( 35.98%)p 1.78( 63.94%)d 0.00( 0.08%) -0.0001 -0.5995 -0.0200 -0.0012 0.5392 0.0068 0.0008 0.3073 -0.0325 0.0013 -0.5022 -0.0302 -0.0001 -0.0180 0.0001 0.0192 0.0025 0.0048 0.0070 0.0027 -0.0065 0.0027 -0.0020 ( 50.22%) -0.7086* C 95 s( 36.10%)p 1.77( 63.82%)d 0.00( 0.08%) -0.0001 -0.6007 -0.0122 -0.0003 -0.5299 0.0052 -0.0001 -0.3665 0.0392 0.0017 0.4703 0.0180 0.0012 -0.0113 -0.0018 0.0239 -0.0003 0.0029 0.0073 -0.0023 -0.0046 -0.0044 0.0005 1558. (0.33515) BD*( 2) C 93 - C 95 ( 48.97%) 0.6998* C 93 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 0.0006 0.0014 0.0000 0.7377 -0.0002 0.0040 -0.3525 -0.0005 -0.0022 0.5756 0.0000 0.0035 -0.0065 0.0000 -0.0034 0.0007 -0.0072 -0.0026 -0.0095 -0.0039 0.0011 0.0037 ( 51.03%) -0.7143* C 95 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0015 0.0013 0.0001 0.7444 0.0021 0.0061 -0.3470 -0.0010 -0.0030 0.5703 0.0019 0.0045 -0.0037 -0.0003 -0.0038 -0.0009 0.0037 0.0023 0.0064 0.0031 -0.0121 -0.0037 1559. (0.01548) BD*( 1) C 95 - H 96 ( 39.80%) 0.6309* C 95 s( 27.68%)p 2.61( 72.26%)d 0.00( 0.06%) 0.0004 -0.5257 0.0213 0.0004 0.3067 0.0052 -0.0023 -0.4341 -0.0076 0.0034 -0.6632 -0.0118 0.0053 0.0049 0.0049 0.0126 -0.0005 -0.0154 -0.0032 0.0036 -0.0013 -0.0086 -0.0030 ( 60.20%) -0.7759* H 96 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0003 -0.0013 -0.0057 0.0081 0.0123 1560. (0.01619) BD*( 1) C 95 - C 97 ( 50.24%) 0.7088* C 95 s( 36.08%)p 1.77( 63.84%)d 0.00( 0.08%) 0.0001 0.6005 0.0123 0.0002 -0.2642 0.0276 0.0012 -0.7448 0.0066 -0.0001 -0.1099 -0.0331 -0.0017 0.0113 0.0017 -0.0059 0.0066 0.0132 -0.0017 -0.0185 -0.0027 -0.0072 -0.0046 ( 49.76%) -0.7054* C 97 s( 35.88%)p 1.78( 64.04%)d 0.00( 0.08%) 0.0001 0.5987 0.0196 0.0012 0.2124 -0.0223 0.0009 0.7536 0.0104 0.0010 0.1588 0.0382 -0.0004 0.0173 0.0002 -0.0088 0.0074 0.0039 0.0022 -0.0158 -0.0045 -0.0092 -0.0043 1561. (0.01728) BD*( 1) C 97 - H 98 ( 39.74%) 0.6304* C 97 s( 27.35%)p 2.65( 72.59%)d 0.00( 0.05%) -0.0005 0.5226 -0.0210 -0.0004 -0.5537 0.0053 0.0036 -0.3708 0.0147 0.0018 0.5306 0.0007 -0.0041 0.0121 0.0016 -0.0164 -0.0022 -0.0070 -0.0064 0.0014 0.0047 0.0006 0.0008 ( 60.26%) -0.7763* H 98 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0014 0.0099 0.0069 -0.0089 1562. (0.02722) BD*( 1) C 97 - C 99 ( 50.42%) 0.7101* C 97 s( 36.63%)p 1.73( 63.29%)d 0.00( 0.08%) 0.0002 0.6052 0.0045 -0.0008 0.2725 -0.0092 0.0008 -0.4295 -0.0141 0.0011 -0.6115 0.0063 -0.0005 0.0001 -0.0067 -0.0201 0.0013 0.0143 0.0048 -0.0049 0.0015 0.0089 0.0037 ( 49.58%) -0.7041* C 99 s( 32.95%)p 2.03( 66.97%)d 0.00( 0.08%) -0.0002 0.5740 0.0049 0.0011 -0.2761 -0.0061 -0.0010 0.4274 -0.0041 0.0004 0.6408 0.0108 0.0011 -0.0011 -0.0086 -0.0138 0.0000 0.0180 0.0049 -0.0100 0.0042 0.0047 0.0065 1563. (0.33418) BD*( 2) C 97 - C 99 ( 48.48%) 0.6963* C 97 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0042 -0.0026 -0.0003 -0.7570 -0.0012 -0.0048 0.3290 0.0005 0.0013 -0.5643 0.0012 -0.0034 0.0047 0.0007 0.0059 0.0006 -0.0038 -0.0004 -0.0059 -0.0013 0.0139 0.0018 ( 51.52%) -0.7178* C 99 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0058 -0.0034 -0.0004 -0.7710 -0.0059 0.0003 0.3277 -0.0005 -0.0006 -0.5456 -0.0016 0.0003 -0.0122 -0.0023 -0.0047 -0.0029 -0.0042 -0.0002 -0.0039 0.0006 -0.0082 -0.0052 1564. (0.03472) BD*( 1) C 99 - C 110 ( 49.46%) 0.7033* C 99 s( 31.85%)p 2.14( 68.11%)d 0.00( 0.03%) -0.0001 -0.5643 0.0102 0.0006 0.2624 -0.0137 -0.0006 0.7755 -0.0228 0.0001 0.1011 -0.0015 0.0003 -0.0111 -0.0012 0.0068 -0.0071 -0.0011 -0.0005 0.0073 0.0048 0.0036 0.0059 ( 50.54%) -0.7109* C 110 s( 27.35%)p 2.65( 72.58%)d 0.00( 0.08%) -0.0003 -0.5230 -0.0026 -0.0008 -0.2771 -0.0046 -0.0001 -0.8009 0.0055 0.0001 -0.0866 0.0011 -0.0005 -0.0148 -0.0007 -0.0021 -0.0031 -0.0039 -0.0006 0.0183 0.0024 0.0131 0.0008 1565. (0.02491) BD*( 1) C 100 - H 101 ( 38.53%) 0.6207* C 100 s( 21.88%)p 3.57( 78.05%)d 0.00( 0.08%) -0.0002 0.4675 -0.0150 -0.0007 0.2794 0.0017 -0.0011 -0.5256 0.0165 0.0003 -0.6525 0.0078 0.0007 -0.0083 0.0000 -0.0096 -0.0006 0.0221 0.0020 -0.0087 -0.0022 0.0072 0.0003 ( 61.47%) -0.7840* H 101 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0004 0.0009 -0.0034 0.0095 0.0101 1566. (0.01824) BD*( 1) C 100 - C 102 ( 49.35%) 0.7025* C 100 s( 25.30%)p 2.95( 74.66%)d 0.00( 0.04%) -0.0002 -0.5030 -0.0084 0.0000 0.3515 -0.0032 0.0017 -0.7034 -0.0014 -0.0022 0.3574 0.0239 0.0006 0.0128 -0.0019 -0.0052 0.0008 0.0096 -0.0010 0.0070 -0.0023 0.0060 0.0022 ( 50.65%) -0.7117* C 102 s( 30.34%)p 2.29( 69.59%)d 0.00( 0.07%) -0.0006 -0.5508 -0.0050 -0.0017 -0.3258 0.0067 0.0011 0.6848 0.0005 -0.0013 -0.3474 -0.0075 0.0036 0.0143 -0.0001 -0.0077 0.0002 0.0171 -0.0009 0.0109 0.0004 0.0053 0.0003 1567. (0.01699) BD*( 1) C 100 - C 106 ( 48.97%) 0.6998* C 100 s( 25.49%)p 2.92( 74.47%)d 0.00( 0.04%) -0.0002 -0.5048 -0.0078 -0.0001 -0.6849 -0.0177 -0.0013 -0.2223 0.0097 -0.0002 -0.4751 0.0108 -0.0020 -0.0067 -0.0013 -0.0162 0.0004 -0.0060 0.0012 -0.0087 0.0026 -0.0023 -0.0020 ( 51.03%) -0.7144* C 106 s( 30.03%)p 2.33( 69.91%)d 0.00( 0.06%) -0.0006 -0.5480 -0.0051 -0.0016 0.6710 0.0025 -0.0008 0.2145 0.0023 0.0016 0.4503 -0.0050 0.0023 -0.0078 -0.0006 -0.0179 -0.0008 -0.0047 -0.0009 -0.0142 0.0009 0.0015 0.0001 1568. (0.00723) BD*( 1) C 102 - H 103 ( 40.13%) 0.6335* C 102 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.10%) 0.0000 0.4885 -0.0013 -0.0004 -0.6928 -0.0031 -0.0009 -0.1883 -0.0122 0.0025 -0.4947 0.0009 -0.0020 0.0140 -0.0012 0.0191 0.0041 0.0112 -0.0021 0.0170 -0.0009 -0.0001 -0.0007 ( 59.87%) -0.7738* H 103 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0002 0.0114 0.0038 0.0081 1569. (0.00791) BD*( 1) C 102 - H 104 ( 40.23%) 0.6343* C 102 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0001 -0.4780 -0.0005 0.0005 -0.5892 -0.0104 0.0007 -0.4065 0.0071 -0.0008 0.5080 -0.0037 0.0007 -0.0158 -0.0014 0.0214 0.0008 0.0088 0.0032 -0.0110 0.0014 0.0012 -0.0006 ( 59.77%) -0.7731* H 104 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0003 0.0098 0.0069 -0.0086 1570. (0.00946) BD*( 1) C 102 - H 105 ( 40.41%) 0.6357* C 102 s( 22.91%)p 3.36( 77.00%)d 0.00( 0.09%) 0.0000 -0.4786 0.0030 0.0007 0.2559 -0.0060 0.0007 -0.5735 0.0116 -0.0016 -0.6126 -0.0097 0.0001 0.0058 0.0029 0.0110 0.0010 -0.0238 -0.0024 0.0063 0.0017 -0.0119 0.0017 ( 59.59%) -0.7719* H 105 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0005 -0.0052 0.0107 0.0106 1571. (0.00760) BD*( 1) C 106 - H 107 ( 40.33%) 0.6350* C 106 s( 22.92%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0001 -0.4788 0.0005 0.0004 -0.5844 0.0080 0.0016 -0.4295 0.0006 0.0028 0.4935 0.0132 -0.0008 -0.0165 -0.0006 0.0197 0.0021 0.0150 0.0010 -0.0038 -0.0001 -0.0037 0.0023 ( 59.67%) -0.7725* H 107 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0006 0.0097 0.0059 -0.0057 1572. (0.00718) BD*( 1) C 106 - H 108 ( 39.20%) 0.6261* C 106 s( 23.88%)p 3.18( 76.03%)d 0.00( 0.09%) 0.0000 -0.4887 0.0018 0.0003 -0.3974 0.0088 0.0006 0.6998 0.0113 -0.0019 -0.3353 0.0050 0.0018 0.0181 0.0020 -0.0081 0.0004 0.0146 0.0015 0.0138 0.0000 0.0090 0.0002 ( 60.80%) -0.7798* H 108 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0003 0.0073 -0.0100 0.0049 1573. (0.01079) BD*( 1) C 106 - H 109 ( 40.51%) 0.6364* C 106 s( 23.13%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0000 -0.4809 0.0013 0.0007 0.2217 0.0160 -0.0001 -0.5277 -0.0004 -0.0036 -0.6633 0.0067 -0.0042 0.0110 -0.0013 0.0150 -0.0023 -0.0202 -0.0033 0.0078 0.0005 -0.0067 -0.0030 ( 59.49%) -0.7713* H 109 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0021 -0.0005 -0.0035 0.0099 0.0134 1574. (0.02495) BD*( 1) C 110 - H 111 ( 38.60%) 0.6213* C 110 s( 22.10%)p 3.52( 77.82%)d 0.00( 0.08%) -0.0002 0.4699 -0.0144 -0.0008 0.4596 -0.0095 -0.0002 -0.3962 -0.0028 0.0008 -0.6400 0.0150 0.0007 -0.0108 -0.0003 -0.0207 -0.0029 0.0130 -0.0005 0.0042 0.0006 0.0085 0.0009 ( 61.40%) -0.7836* H 111 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0010 0.0011 -0.0076 0.0048 0.0101 1575. (0.01852) BD*( 1) C 110 - C 112 ( 48.91%) 0.6994* C 110 s( 25.26%)p 2.96( 74.69%)d 0.00( 0.04%) -0.0002 -0.5026 -0.0062 -0.0001 0.8350 0.0049 0.0028 0.0150 0.0088 -0.0004 0.2218 0.0125 0.0001 0.0020 0.0002 -0.0079 0.0021 0.0013 0.0029 -0.0172 0.0012 0.0079 0.0007 ( 51.09%) -0.7148* C 112 s( 30.04%)p 2.33( 69.90%)d 0.00( 0.06%) -0.0006 -0.5481 -0.0047 -0.0015 -0.8082 0.0004 0.0005 -0.0146 -0.0079 -0.0003 -0.2133 0.0035 0.0040 -0.0021 0.0006 -0.0117 0.0003 -0.0014 0.0007 -0.0190 -0.0008 0.0100 0.0002 1576. (0.01795) BD*( 1) C 110 - C 116 ( 49.10%) 0.7007* C 110 s( 25.29%)p 2.95( 74.68%)d 0.00( 0.04%) -0.0002 -0.5028 -0.0091 0.0000 -0.1169 -0.0109 -0.0001 0.4476 0.0163 0.0005 -0.7296 0.0043 -0.0025 0.0025 -0.0027 -0.0035 0.0007 0.0118 -0.0032 0.0042 -0.0003 -0.0125 0.0008 ( 50.90%) -0.7134* C 116 s( 30.47%)p 2.28( 69.45%)d 0.00( 0.07%) -0.0006 -0.5520 -0.0035 -0.0017 0.1136 -0.0021 -0.0020 -0.4515 -0.0076 0.0019 0.6912 -0.0018 -0.0005 0.0037 -0.0002 -0.0067 0.0009 0.0210 -0.0009 0.0076 -0.0010 -0.0132 0.0001 1577. (0.00942) BD*( 1) C 112 - H 113 ( 40.40%) 0.6356* C 112 s( 22.78%)p 3.39( 77.13%)d 0.00( 0.09%) 0.0000 -0.4773 0.0021 0.0006 0.4965 -0.0131 0.0036 -0.3531 -0.0020 -0.0012 -0.6323 -0.0103 -0.0020 0.0088 0.0026 0.0188 0.0030 -0.0172 0.0002 0.0012 -0.0027 -0.0129 0.0018 ( 59.60%) -0.7720* H 113 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0006 -0.0093 0.0066 0.0109 1578. (0.00772) BD*( 1) C 112 - H 114 ( 40.24%) 0.6343* C 112 s( 22.71%)p 3.40( 77.20%)d 0.00( 0.09%) -0.0001 0.4766 0.0009 -0.0004 -0.2771 0.0122 -0.0020 -0.8255 -0.0067 -0.0021 -0.1164 0.0050 -0.0002 0.0079 0.0051 -0.0006 0.0013 0.0055 0.0007 -0.0243 0.0005 -0.0134 -0.0007 ( 59.76%) -0.7730* H 114 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0004 0.0060 0.0146 0.0027 1579. (0.00704) BD*( 1) C 112 - H 115 ( 39.26%) 0.6266* C 112 s( 24.42%)p 3.09( 75.49%)d 0.00( 0.09%) 0.0000 -0.4941 0.0023 0.0003 0.1488 -0.0178 -0.0023 -0.4388 -0.0060 0.0021 0.7348 0.0031 -0.0040 0.0023 0.0015 -0.0042 -0.0015 0.0235 0.0002 0.0060 0.0014 -0.0166 -0.0018 ( 60.74%) -0.7793* H 115 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0008 -0.0003 -0.0024 0.0053 -0.0106 1580. (0.00656) BD*( 1) C 116 - H 117 ( 39.75%) 0.6305* C 116 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4873 0.0003 0.0006 -0.8250 -0.0050 0.0005 -0.0427 -0.0105 -0.0006 -0.2810 0.0079 -0.0031 -0.0042 0.0001 -0.0088 -0.0045 -0.0047 0.0016 -0.0239 -0.0012 0.0137 -0.0006 ( 60.25%) -0.7762* H 117 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0002 0.0159 -0.0004 0.0036 1581. (0.00706) BD*( 1) C 116 - H 118 ( 40.23%) 0.6343* C 116 s( 22.65%)p 3.41( 77.26%)d 0.00( 0.09%) -0.0001 0.4760 -0.0006 -0.0004 -0.1888 -0.0048 -0.0006 -0.8464 0.0019 -0.0008 -0.1423 -0.0146 0.0010 0.0117 0.0001 0.0034 -0.0010 0.0151 -0.0027 -0.0195 -0.0029 -0.0112 -0.0029 ( 59.77%) -0.7731* H 118 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0003 0.0035 0.0147 0.0018 1582. (0.00987) BD*( 1) C 116 - H 119 ( 40.36%) 0.6353* C 116 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 -0.4804 0.0015 0.0006 0.5193 0.0062 0.0001 -0.2769 -0.0110 0.0012 -0.6494 0.0120 -0.0014 0.0116 -0.0005 0.0215 0.0024 -0.0148 0.0002 -0.0059 -0.0009 -0.0030 -0.0042 ( 59.64%) -0.7723* H 119 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0018 -0.0005 -0.0094 0.0044 0.0127 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)Sn 1 - P 2 49.5 27.6 44.4 25.4 5.3 120.8 222.2 15.3 2. BD ( 1)Sn 1 - P 61 60.0 159.8 57.1 252.0 75.9 63.3 282.2 79.0 3. BD ( 1) P 2 - C 3 133.8 3.3 131.1 3.5 2.7 47.5 185.7 2.1 4. BD ( 1) P 2 - C 32 48.4 302.5 53.8 296.5 7.1 132.0 129.3 5.1 5. BD ( 1) C 3 - C 4 107.7 71.7 105.9 73.6 2.5 70.9 249.8 2.3 6. BD ( 1) C 3 - C 11 112.7 298.2 110.1 295.8 3.4 65.2 120.9 3.3 7. BD ( 2) C 3 - C 11 112.7 298.2 138.0 181.3 89.6 138.9 178.8 89.6 8. BD ( 1) C 4 - C 5 131.4 5.7 131.9 7.7 1.6 49.3 182.1 2.8 9. BD ( 2) C 4 - C 5 131.4 5.7 41.4 3.9 90.0 40.9 3.6 89.5 10. BD ( 1) C 4 - C 12 71.4 118.4 70.4 117.3 1.5 108.5 300.5 2.1 12. BD ( 1) C 5 - C 7 110.9 299.5 113.9 304.2 5.3 -- -- -- 14. BD ( 1) C 7 - C 9 73.2 251.1 -- -- -- 109.5 66.2 5.4 15. BD ( 2) C 7 - C 9 73.2 251.1 139.6 182.8 89.5 140.0 181.0 89.3 17. BD ( 1) C 9 - C 11 49.9 188.4 50.4 191.4 2.4 130.9 7.6 1.0 18. BD ( 1) C 11 - C 22 77.7 253.7 76.0 252.6 2.1 -- -- -- 19. BD ( 1) C 12 - H 13 23.9 206.7 22.9 204.8 1.3 -- -- -- 21. BD ( 1) C 12 - C 18 85.5 52.9 -- -- -- 95.8 234.3 2.0 37. BD ( 1) C 32 - C 33 75.1 247.4 77.5 244.6 3.6 106.8 69.7 3.0 38. BD ( 2) C 32 - C 33 75.1 247.4 44.0 142.3 89.5 43.6 139.8 89.1 39. BD ( 1) C 32 - C 40 63.3 21.2 64.9 23.4 2.6 118.4 198.1 3.2 40. BD ( 1) C 33 - C 34 46.9 310.7 -- -- -- 132.9 134.0 2.4 41. BD ( 1) C 33 - C 41 111.9 203.6 113.7 203.5 1.8 68.3 21.9 1.5 43. BD ( 1) C 34 - C 36 64.9 20.1 61.8 15.4 5.2 -- -- -- 44. BD ( 2) C 34 - C 36 64.9 20.1 43.1 140.2 90.0 42.8 140.7 89.9 46. BD ( 1) C 36 - C 38 104.4 67.6 -- -- -- 72.6 252.3 5.4 48. BD ( 1) C 38 - C 40 131.4 128.0 130.8 125.2 2.2 -- -- -- 49. BD ( 2) C 38 - C 40 131.4 128.0 137.6 322.7 90.1 43.0 144.3 90.4 50. BD ( 1) C 40 - C 51 99.8 65.0 101.4 66.4 2.1 -- -- -- 53. BD ( 1) C 41 - C 47 102.3 271.7 101.3 272.5 1.3 76.6 90.5 1.6 54. BD ( 1) C 43 - H 44 25.2 290.5 23.9 287.7 1.8 -- -- -- 55. BD ( 1) C 43 - H 45 111.8 203.5 110.4 202.8 1.5 -- -- -- 56. BD ( 1) C 43 - H 46 84.1 96.3 83.0 97.0 1.3 -- -- -- 62. BD ( 1) C 51 - C 57 32.5 80.2 -- -- -- 146.2 260.7 1.3 69. BD ( 1) P 61 - C 62 116.1 199.4 113.4 199.7 2.7 63.4 18.3 1.1 70. BD ( 1) P 61 - C 91 31.4 118.1 27.5 116.5 4.0 145.4 301.8 3.7 71. BD ( 1) C 62 - C 63 105.5 134.2 105.1 131.9 2.2 73.7 317.0 2.8 72. BD ( 1) C 62 - C 70 99.6 258.8 98.8 261.5 2.8 79.4 75.4 3.5 73. BD ( 2) C 62 - C 70 99.6 258.8 153.4 9.7 90.5 153.4 9.4 89.7 74. BD ( 1) C 63 - C 64 114.5 198.7 114.8 197.5 1.1 65.7 21.4 2.5 75. BD ( 2) C 63 - C 64 114.5 198.7 154.7 7.8 90.4 155.0 9.7 89.7 76. BD ( 1) C 63 - C 71 81.8 81.5 81.6 80.4 1.2 -- -- -- 78. BD ( 1) C 64 - C 66 100.0 258.8 101.8 253.6 5.4 -- -- -- 80. BD ( 1) C 66 - C 68 75.4 314.6 -- -- -- 106.8 139.5 5.2 81. BD ( 2) C 66 - C 68 75.4 314.6 25.2 191.7 89.8 154.3 10.9 90.4 83. BD ( 1) C 68 - C 70 64.1 16.2 64.5 13.6 2.3 -- -- -- 84. BD ( 1) C 70 - C 81 75.7 309.5 74.8 311.2 1.9 -- -- -- 85. BD ( 1) C 71 - H 72 73.6 7.5 73.7 8.9 1.3 -- -- -- 87. BD ( 1) C 71 - C 77 147.2 103.2 -- -- -- 33.6 281.5 1.2 94. BD ( 1) C 81 - H 82 56.5 27.0 56.2 25.7 1.1 -- -- -- 95. BD ( 1) C 81 - C 83 56.3 237.6 -- -- -- 124.0 59.1 1.3 103. BD ( 1) C 91 - C 92 79.3 70.7 81.3 68.4 3.1 103.4 253.5 3.8 104. BD ( 2) C 91 - C 92 79.3 70.7 59.2 333.5 90.6 57.0 333.7 90.0 105. BD ( 1) C 91 - C 99 50.8 214.3 52.8 216.6 2.7 131.7 31.3 3.3 106. BD ( 1) C 92 - C 93 37.5 127.0 36.6 125.3 1.4 142.4 310.6 2.2 107. BD ( 1) C 92 - C 100 123.8 36.4 126.2 35.1 2.5 -- -- -- 109. BD ( 1) C 93 - C 95 52.3 212.0 49.0 206.8 5.2 -- -- -- 110. BD ( 2) C 93 - C 95 52.3 212.0 54.8 334.4 89.7 55.2 335.0 89.7 112. BD ( 1) C 95 - C 97 99.9 252.4 -- -- -- 76.0 76.0 5.4 114. BD ( 1) C 97 - C 99 141.1 303.5 139.6 300.8 2.2 -- -- -- 115. BD ( 2) C 97 - C 99 141.1 303.5 124.3 156.6 89.9 57.0 337.2 90.9 116. BD ( 1) C 99 - C 110 95.6 250.6 97.2 251.8 2.0 -- -- -- 118. BD ( 1) C 100 - C 102 114.6 116.0 115.8 116.3 1.2 65.0 294.9 1.1 126. BD ( 1) C 110 - H 111 136.3 320.2 136.1 318.5 1.2 -- -- -- 128. BD ( 1) C 110 - C 116 33.5 284.6 -- -- -- 145.7 103.5 1.1 194. LP*( 2)Sn 1 -- -- 71.0 145.6 -- -- -- -- 195. LP ( 1) P 2 -- -- 71.6 113.3 -- -- -- -- 196. LP ( 1) P 61 -- -- 120.8 6.0 -- -- -- -- 1450. BD*( 1)Sn 1 - P 61 60.0 159.8 57.1 252.0 75.9 63.3 282.2 79.0 1455. BD*( 2) C 3 - C 11 112.7 298.2 138.0 181.3 89.6 138.9 178.8 89.6 1457. BD*( 2) C 4 - C 5 131.4 5.7 41.4 3.9 90.0 40.9 3.6 89.5 1463. BD*( 2) C 7 - C 9 73.2 251.1 139.6 182.8 89.5 140.0 181.0 89.3 1486. BD*( 2) C 32 - C 33 75.1 247.4 44.0 142.3 89.5 43.6 139.8 89.1 1492. BD*( 2) C 34 - C 36 64.9 20.1 43.1 140.2 90.0 42.8 140.7 89.9 1497. BD*( 2) C 38 - C 40 131.4 128.0 137.6 322.7 90.1 43.0 144.3 90.4 1518. BD*( 1) P 61 - C 91 31.4 118.1 27.5 116.5 4.0 145.4 301.8 3.7 1521. BD*( 2) C 62 - C 70 99.6 258.8 153.4 9.7 90.5 153.4 9.4 89.7 1523. BD*( 2) C 63 - C 64 114.5 198.7 154.7 7.8 90.4 155.0 9.7 89.7 1529. BD*( 2) C 66 - C 68 75.4 314.6 25.2 191.7 89.8 154.3 10.9 90.4 1552. BD*( 2) C 91 - C 92 79.3 70.7 59.2 333.5 90.6 57.0 333.7 90.0 1558. BD*( 2) C 93 - C 95 52.3 212.0 54.8 334.4 89.7 55.2 335.0 89.7 1563. BD*( 2) C 97 - C 99 141.1 303.5 124.3 156.6 89.9 57.0 337.2 90.9 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)Sn 1 - P 2 /194. LP*( 2)Sn 1 1.75 0.30 0.022 1. BD ( 1)Sn 1 - P 2 /226. RY*( 4) C 3 0.78 1.38 0.030 1. BD ( 1)Sn 1 - P 2 /525. RY*( 2) C 32 0.60 1.54 0.028 1. BD ( 1)Sn 1 - P 2 /754. RY*( 1) H 52 0.89 1.07 0.028 1. BD ( 1)Sn 1 - P 2 /825. RY*( 1) P 61 0.55 1.64 0.028 1. BD ( 1)Sn 1 - P 2 /828. RY*( 4) P 61 0.96 0.99 0.028 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) P 2 - C 32 0.76 0.47 0.017 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 3 - C 4 1.77 0.79 0.034 1. BD ( 1)Sn 1 - P 2 /***. BD*( 2) C 3 - C 11 3.83 0.30 0.033 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 32 - C 33 0.52 0.80 0.019 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 32 - C 40 2.79 0.79 0.043 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 41 - H 42 1.74 0.66 0.031 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) P 61 - C 62 3.38 0.48 0.036 2. BD ( 1)Sn 1 - P 61 /194. LP*( 2)Sn 1 2.38 0.19 0.020 2. BD ( 1)Sn 1 - P 61 /988. RY*( 1) H 72 1.31 0.93 0.032 2. BD ( 1)Sn 1 - P 61 /***. RY*( 1) H 82 0.66 0.98 0.023 2. BD ( 1)Sn 1 - P 61 /***. RY*( 1) H 111 0.83 1.07 0.028 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) P 2 - C 32 0.69 0.36 0.014 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 41 - H 42 2.62 0.55 0.035 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 62 - C 63 3.61 0.67 0.045 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 62 - C 70 2.48 0.67 0.038 2. BD ( 1)Sn 1 - P 61 /***. BD*( 2) C 62 - C 70 1.52 0.18 0.016 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 71 - H 72 1.49 0.57 0.027 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 81 - H 82 2.43 0.57 0.034 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 91 - C 92 2.18 0.67 0.035 2. BD ( 1)Sn 1 - P 61 /***. BD*( 2) C 91 - C 92 4.40 0.19 0.027 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 91 - C 99 1.23 0.67 0.026 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 100 - H 101 0.93 0.58 0.021 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 110 - H 111 0.66 0.58 0.018 3. BD ( 1) P 2 - C 3 /241. RY*( 1) C 4 2.76 1.84 0.064 3. BD ( 1) P 2 - C 3 /328. RY*( 1) C 11 2.54 1.80 0.061 3. BD ( 1) P 2 - C 3 /526. RY*( 3) C 32 0.65 1.65 0.030 3. BD ( 1) P 2 - C 3 /***. BD*( 1)Sn 1 - P 61 0.50 0.43 0.013 3. BD ( 1) P 2 - C 3 /***. BD*( 1) P 2 - C 32 0.79 0.65 0.020 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 3 - C 4 0.86 0.97 0.026 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 3 - C 11 1.50 0.98 0.034 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 4 - C 5 4.71 0.99 0.061 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 9 - C 11 4.11 0.98 0.057 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 32 - C 33 1.26 0.98 0.031 3. BD ( 1) P 2 - C 3 /***. BD*( 2) C 32 - C 33 1.25 0.48 0.024 4. BD ( 1) P 2 - C 32 /223. RY*( 1) C 3 0.84 1.76 0.035 4. BD ( 1) P 2 - C 32 /225. RY*( 3) C 3 0.70 1.87 0.033 4. BD ( 1) P 2 - C 32 /542. RY*( 1) C 33 2.42 1.88 0.061 4. BD ( 1) P 2 - C 32 /629. RY*( 1) C 40 2.35 1.82 0.059 4. BD ( 1) P 2 - C 32 /***. BD*( 1) P 2 - C 3 0.58 0.65 0.017 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 3 - C 4 1.42 0.99 0.033 4. BD ( 1) P 2 - C 32 /***. BD*( 2) C 3 - C 11 0.74 0.50 0.019 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 32 - C 33 1.34 0.99 0.033 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 32 - C 40 0.95 0.98 0.027 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 33 - C 34 4.05 0.99 0.057 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 38 - C 40 4.38 1.00 0.059 5. BD ( 1) C 3 - C 4 /259. RY*( 1) C 5 0.60 2.02 0.031 5. BD ( 1) C 3 - C 4 /264. RY*( 6) C 5 0.64 2.77 0.038 5. BD ( 1) C 3 - C 4 /328. RY*( 1) C 11 1.70 1.93 0.051 5. BD ( 1) C 3 - C 4 /329. RY*( 2) C 11 0.60 1.80 0.029 5. BD ( 1) C 3 - C 4 /330. RY*( 3) C 11 0.53 1.44 0.025 5. BD ( 1) C 3 - C 4 /346. RY*( 1) C 12 0.85 1.58 0.033 5. BD ( 1) C 3 - C 4 /***. BD*( 1) P 2 - C 3 1.12 0.77 0.026 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 3 - C 11 3.30 1.12 0.054 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 4 - C 5 3.68 1.12 0.058 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 4 - C 12 2.62 0.98 0.045 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 5 - H 6 2.13 1.01 0.042 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 11 - C 22 4.03 0.98 0.056 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 12 - C 18 1.12 0.94 0.029 6. BD ( 1) C 3 - C 11 /241. RY*( 1) C 4 1.62 1.98 0.051 6. BD ( 1) C 3 - C 11 /243. RY*( 3) C 4 0.65 1.68 0.030 6. BD ( 1) C 3 - C 11 /305. RY*( 1) C 9 0.52 2.02 0.029 6. BD ( 1) C 3 - C 11 /435. RY*( 1) C 22 0.67 1.59 0.029 6. BD ( 1) C 3 - C 11 /***. BD*( 1) P 2 - C 3 1.31 0.78 0.029 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 3 - C 4 3.42 1.12 0.055 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 4 - C 12 3.65 0.98 0.054 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 9 - H 10 2.03 1.01 0.041 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 9 - C 11 3.74 1.12 0.058 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 11 - C 22 2.77 0.98 0.047 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 22 - C 28 0.60 0.94 0.021 7. BD ( 2) C 3 - C 11 /194. LP*( 2)Sn 1 0.67 0.23 0.011 7. BD ( 2) C 3 - C 11 /201. RY*( 1) P 2 0.89 0.95 0.029 7. BD ( 2) C 3 - C 11 /242. RY*( 2) C 4 0.66 1.08 0.026 7. BD ( 2) C 3 - C 11 /307. RY*( 3) C 9 1.19 0.78 0.030 7. BD ( 2) C 3 - C 11 /***. BD*( 1) P 2 - C 32 1.00 0.39 0.019 7. BD ( 2) C 3 - C 11 /***. BD*( 2) C 4 - C 5 16.07 0.23 0.055 7. BD ( 2) C 3 - C 11 /***. BD*( 2) C 7 - C 9 13.28 0.23 0.049 7. BD ( 2) C 3 - C 11 /***. BD*( 1) C 22 - C 24 2.39 0.54 0.035 7. BD ( 2) C 3 - C 11 /***. BD*( 1) C 22 - C 28 1.90 0.54 0.031 7. BD ( 2) C 3 - C 11 /***. BD*( 2) C 32 - C 33 0.56 0.23 0.010 8. BD ( 1) C 4 - C 5 /223. RY*( 1) C 3 0.67 1.89 0.032 8. BD ( 1) C 4 - C 5 /224. RY*( 2) C 3 0.58 1.66 0.028 8. BD ( 1) C 4 - C 5 /274. RY*( 16) C 5 0.53 19.02 0.090 8. BD ( 1) C 4 - C 5 /282. RY*( 1) C 7 0.75 2.07 0.035 8. BD ( 1) C 4 - C 5 /283. RY*( 2) C 7 1.34 2.09 0.048 8. BD ( 1) C 4 - C 5 /346. RY*( 1) C 12 1.29 1.58 0.041 8. BD ( 1) C 4 - C 5 /***. BD*( 1) P 2 - C 3 4.56 0.78 0.053 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 3 - C 4 4.03 1.11 0.060 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 4 - C 12 1.93 0.98 0.039 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 5 - H 6 1.19 1.01 0.031 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 5 - C 7 3.09 1.13 0.053 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 7 - H 8 2.10 1.00 0.041 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 12 - H 13 0.82 1.00 0.026 9. BD ( 2) C 4 - C 5 /284. RY*( 3) C 7 1.09 0.75 0.028 9. BD ( 2) C 4 - C 5 /***. BD*( 2) C 3 - C 11 12.35 0.23 0.048 9. BD ( 2) C 4 - C 5 /***. BD*( 2) C 7 - C 9 16.04 0.23 0.054 9. BD ( 2) C 4 - C 5 /***. BD*( 1) C 12 - H 13 0.81 0.61 0.021 9. BD ( 2) C 4 - C 5 /***. BD*( 1) C 12 - C 14 2.71 0.54 0.037 9. BD ( 2) C 4 - C 5 /***. BD*( 1) C 12 - C 18 0.62 0.54 0.018 10. BD ( 1) C 4 - C 12 /223. RY*( 1) C 3 1.33 1.82 0.044 10. BD ( 1) C 4 - C 12 /259. RY*( 1) C 5 1.49 1.95 0.048 10. BD ( 1) C 4 - C 12 /370. RY*( 2) C 14 0.94 1.39 0.033 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 3 - C 4 2.72 1.04 0.048 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 3 - C 11 2.98 1.05 0.050 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 4 - C 5 1.88 1.06 0.040 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 5 - C 7 2.55 1.06 0.047 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 12 - H 13 0.78 0.93 0.024 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 12 - C 14 0.93 0.86 0.025 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 12 - C 18 0.90 0.87 0.025 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 14 - H 16 1.36 0.90 0.031 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 18 - H 20 0.91 0.90 0.026 11. BD ( 1) C 5 - H 6 /241. RY*( 1) C 4 1.66 1.81 0.049 11. BD ( 1) C 5 - H 6 /282. RY*( 1) C 7 1.44 1.90 0.047 11. BD ( 1) C 5 - H 6 /***. BD*( 1) C 3 - C 4 4.79 0.95 0.060 11. BD ( 1) C 5 - H 6 /***. BD*( 1) C 4 - C 5 0.83 0.96 0.025 11. BD ( 1) C 5 - H 6 /***. BD*( 1) C 7 - H 8 0.56 0.84 0.019 11. BD ( 1) C 5 - H 6 /***. BD*( 1) C 7 - C 9 3.55 0.97 0.052 12. BD ( 1) C 5 - C 7 /241. RY*( 1) C 4 0.85 1.98 0.037 12. BD ( 1) C 5 - C 7 /242. RY*( 2) C 4 0.56 1.48 0.026 12. BD ( 1) C 5 - C 7 /243. RY*( 3) C 4 1.09 1.68 0.038 12. BD ( 1) C 5 - C 7 /305. RY*( 1) C 9 0.66 2.03 0.033 12. BD ( 1) C 5 - C 7 /306. RY*( 2) C 9 1.38 1.95 0.047 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 4 - C 5 3.56 1.13 0.057 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 4 - C 12 3.37 0.99 0.052 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 5 - H 6 0.95 1.01 0.028 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 7 - H 8 0.90 1.01 0.027 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 7 - C 9 2.67 1.14 0.049 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 9 - H 10 2.57 1.01 0.046 13. BD ( 1) C 7 - H 8 /259. RY*( 1) C 5 1.43 1.86 0.046 13. BD ( 1) C 7 - H 8 /266. RY*( 8) C 5 0.60 3.45 0.041 13. BD ( 1) C 7 - H 8 /305. RY*( 1) C 9 1.39 1.86 0.046 13. BD ( 1) C 7 - H 8 /***. BD*( 1) C 4 - C 5 3.99 0.97 0.056 13. BD ( 1) C 7 - H 8 /***. BD*( 1) C 5 - H 6 0.57 0.85 0.020 13. BD ( 1) C 7 - H 8 /***. BD*( 1) C 9 - H 10 0.56 0.85 0.019 13. BD ( 1) C 7 - H 8 /***. BD*( 1) C 9 - C 11 4.05 0.96 0.056 14. BD ( 1) C 7 - C 9 /259. RY*( 1) C 5 0.62 2.03 0.032 14. BD ( 1) C 7 - C 9 /260. RY*( 2) C 5 1.41 1.88 0.046 14. BD ( 1) C 7 - C 9 /328. RY*( 1) C 11 0.86 1.95 0.037 14. BD ( 1) C 7 - C 9 /329. RY*( 2) C 11 1.59 1.81 0.048 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 5 - H 6 2.46 1.02 0.045 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 5 - C 7 2.62 1.14 0.049 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 7 - H 8 0.93 1.01 0.027 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 9 - H 10 0.97 1.01 0.028 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 9 - C 11 3.48 1.13 0.056 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 11 - C 22 3.09 0.99 0.050 15. BD ( 2) C 7 - C 9 /261. RY*( 3) C 5 0.66 0.96 0.025 15. BD ( 2) C 7 - C 9 /***. BD*( 2) C 3 - C 11 16.61 0.23 0.056 15. BD ( 2) C 7 - C 9 /***. BD*( 2) C 4 - C 5 13.93 0.24 0.051 16. BD ( 1) C 9 - H 10 /282. RY*( 1) C 7 1.41 1.90 0.047 16. BD ( 1) C 9 - H 10 /328. RY*( 1) C 11 1.57 1.77 0.047 16. BD ( 1) C 9 - H 10 /***. BD*( 1) C 3 - C 11 4.74 0.95 0.060 16. BD ( 1) C 9 - H 10 /***. BD*( 1) C 5 - C 7 3.54 0.97 0.052 16. BD ( 1) C 9 - H 10 /***. BD*( 1) C 7 - H 8 0.56 0.84 0.019 16. BD ( 1) C 9 - H 10 /***. BD*( 1) C 9 - C 11 0.76 0.96 0.024 17. BD ( 1) C 9 - C 11 /223. RY*( 1) C 3 1.09 1.89 0.041 17. BD ( 1) C 9 - C 11 /282. RY*( 1) C 7 0.79 2.06 0.036 17. BD ( 1) C 9 - C 11 /283. RY*( 2) C 7 1.47 2.09 0.050 17. BD ( 1) C 9 - C 11 /320. RY*( 16) C 9 0.57 16.48 0.087 17. BD ( 1) C 9 - C 11 /435. RY*( 1) C 22 1.57 1.58 0.045 17. BD ( 1) C 9 - C 11 /***. BD*( 1) P 2 - C 3 4.91 0.77 0.055 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 3 - C 11 4.07 1.11 0.060 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 7 - H 8 2.15 1.00 0.042 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 7 - C 9 3.06 1.13 0.053 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 9 - H 10 1.07 1.00 0.029 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 11 - C 22 1.81 0.98 0.038 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 22 - H 23 1.13 1.02 0.030 18. BD ( 1) C 11 - C 22 /223. RY*( 1) C 3 1.56 1.82 0.048 18. BD ( 1) C 11 - C 22 /305. RY*( 1) C 9 1.40 1.95 0.047 18. BD ( 1) C 11 - C 22 /459. RY*( 2) C 24 0.60 1.34 0.026 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 3 - C 4 2.75 1.04 0.048 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 3 - C 11 2.96 1.05 0.050 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 7 - C 9 2.73 1.06 0.048 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 9 - C 11 1.83 1.05 0.039 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - H 23 0.88 0.95 0.026 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - C 24 0.95 0.87 0.026 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - C 28 0.89 0.86 0.025 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 24 - H 26 1.20 0.90 0.030 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 28 - H 30 1.10 0.90 0.028 19. BD ( 1) C 12 - H 13 /243. RY*( 3) C 4 0.62 1.48 0.027 19. BD ( 1) C 12 - H 13 /***. BD*( 1) P 2 - C 3 0.58 0.58 0.016 19. BD ( 1) C 12 - H 13 /***. BD*( 1) C 4 - C 5 3.48 0.93 0.051 19. BD ( 1) C 12 - H 13 /***. BD*( 2) C 4 - C 5 0.87 0.44 0.019 19. BD ( 1) C 12 - H 13 /***. BD*( 1) C 14 - H 15 2.47 0.77 0.039 19. BD ( 1) C 12 - H 13 /***. BD*( 1) C 18 - H 21 2.61 0.77 0.040 20. BD ( 1) C 12 - C 14 /242. RY*( 2) C 4 0.77 1.39 0.030 20. BD ( 1) C 12 - C 14 /243. RY*( 3) C 4 0.60 1.59 0.028 20. BD ( 1) C 12 - C 14 /402. RY*( 1) C 18 0.98 1.23 0.031 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 3 - C 4 0.56 1.03 0.022 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 4 - C 5 0.51 1.04 0.021 20. BD ( 1) C 12 - C 14 /***. BD*( 2) C 4 - C 5 2.83 0.55 0.038 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 4 - C 12 1.27 0.90 0.030 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 12 - H 13 0.77 0.92 0.024 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 12 - C 18 0.62 0.86 0.021 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 18 - H 19 1.58 0.89 0.034 21. BD ( 1) C 12 - C 18 /242. RY*( 2) C 4 1.04 1.40 0.034 21. BD ( 1) C 12 - C 18 /364. RY*( 1) H 13 0.52 1.33 0.024 21. BD ( 1) C 12 - C 18 /369. RY*( 1) C 14 1.10 1.27 0.034 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 3 - C 4 2.67 1.04 0.047 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 4 - C 12 1.31 0.91 0.031 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 12 - H 13 0.72 0.93 0.023 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 12 - C 14 0.72 0.86 0.022 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 14 - H 17 1.57 0.91 0.034 22. BD ( 1) C 14 - H 15 /346. RY*( 1) C 12 0.58 1.40 0.025 22. BD ( 1) C 14 - H 15 /***. BD*( 1) C 12 - H 13 2.52 0.83 0.041 23. BD ( 1) C 14 - H 16 /347. RY*( 2) C 12 0.55 1.44 0.025 23. BD ( 1) C 14 - H 16 /***. BD*( 1) C 4 - C 12 2.93 0.81 0.044 24. BD ( 1) C 14 - H 17 /***. BD*( 1)Sn 1 - P 61 0.75 0.39 0.016 24. BD ( 1) C 14 - H 17 /***. BD*( 1) C 12 - C 18 2.94 0.77 0.042 25. BD ( 1) C 18 - H 19 /346. RY*( 1) C 12 0.69 1.40 0.028 25. BD ( 1) C 18 - H 19 /348. RY*( 3) C 12 0.66 1.53 0.028 25. BD ( 1) C 18 - H 19 /***. BD*( 1) C 12 - C 14 3.25 0.76 0.044 26. BD ( 1) C 18 - H 20 /***. BD*( 1) C 4 - C 12 3.78 0.81 0.050 27. BD ( 1) C 18 - H 21 /347. RY*( 2) C 12 1.34 1.44 0.039 27. BD ( 1) C 18 - H 21 /***. BD*( 1) C 12 - H 13 2.27 0.83 0.039 28. BD ( 1) C 22 - H 23 /194. LP*( 2)Sn 1 0.51 0.44 0.015 28. BD ( 1) C 22 - H 23 /329. RY*( 2) C 11 0.51 1.61 0.026 28. BD ( 1) C 22 - H 23 /***. BD*( 1) C 9 - C 11 3.78 0.94 0.053 28. BD ( 1) C 22 - H 23 /***. BD*( 1) C 11 - C 22 0.50 0.80 0.018 28. BD ( 1) C 22 - H 23 /***. BD*( 1) C 24 - H 25 2.34 0.79 0.039 28. BD ( 1) C 22 - H 23 /***. BD*( 1) C 28 - H 31 2.44 0.78 0.039 29. BD ( 1) C 22 - C 24 /330. RY*( 3) C 11 1.27 1.35 0.037 29. BD ( 1) C 22 - C 24 /453. RY*( 1) H 23 0.64 1.30 0.026 29. BD ( 1) C 22 - C 24 /491. RY*( 1) C 28 0.91 1.24 0.030 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 3 - C 11 1.54 1.03 0.036 29. BD ( 1) C 22 - C 24 /***. BD*( 2) C 3 - C 11 2.14 0.54 0.033 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 11 - C 22 1.27 0.90 0.030 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 22 - H 23 0.97 0.93 0.027 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 22 - C 28 0.71 0.85 0.022 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 28 - H 29 1.56 0.90 0.034 30. BD ( 1) C 22 - C 28 /329. RY*( 2) C 11 0.84 1.72 0.034 30. BD ( 1) C 22 - C 28 /453. RY*( 1) H 23 0.67 1.30 0.026 30. BD ( 1) C 22 - C 28 /458. RY*( 1) C 24 1.00 1.25 0.032 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 3 - C 11 2.05 1.03 0.041 30. BD ( 1) C 22 - C 28 /***. BD*( 2) C 3 - C 11 1.88 0.54 0.031 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 11 - C 22 1.23 0.90 0.030 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 22 - H 23 0.81 0.94 0.025 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 22 - C 24 0.69 0.86 0.022 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 24 - H 27 1.49 0.92 0.033 31. BD ( 1) C 24 - H 25 /436. RY*( 2) C 22 0.51 1.45 0.024 31. BD ( 1) C 24 - H 25 /***. BD*( 1) C 22 - H 23 2.60 0.84 0.042 32. BD ( 1) C 24 - H 26 /436. RY*( 2) C 22 0.65 1.45 0.027 32. BD ( 1) C 24 - H 26 /***. BD*( 1) C 11 - C 22 3.32 0.80 0.046 33. BD ( 1) C 24 - H 27 /435. RY*( 1) C 22 0.59 1.40 0.026 33. BD ( 1) C 24 - H 27 /***. BD*( 1) C 22 - C 28 3.23 0.75 0.044 34. BD ( 1) C 28 - H 29 /194. LP*( 2)Sn 1 0.53 0.45 0.015 34. BD ( 1) C 28 - H 29 /435. RY*( 1) C 22 0.79 1.41 0.030 34. BD ( 1) C 28 - H 29 /***. BD*( 1) C 22 - C 24 3.06 0.76 0.043 35. BD ( 1) C 28 - H 30 /***. BD*( 1) C 11 - C 22 3.37 0.80 0.047 36. BD ( 1) C 28 - H 31 /436. RY*( 2) C 22 0.81 1.46 0.031 36. BD ( 1) C 28 - H 31 /***. BD*( 1) C 22 - H 23 2.38 0.84 0.040 37. BD ( 1) C 32 - C 33 /558. RY*( 17) C 33 0.53 21.33 0.096 37. BD ( 1) C 32 - C 33 /560. RY*( 1) C 34 0.53 2.02 0.029 37. BD ( 1) C 32 - C 33 /565. RY*( 6) C 34 0.61 2.72 0.037 37. BD ( 1) C 32 - C 33 /629. RY*( 1) C 40 1.74 1.95 0.052 37. BD ( 1) C 32 - C 33 /631. RY*( 3) C 40 0.61 1.58 0.028 37. BD ( 1) C 32 - C 33 /647. RY*( 1) C 41 0.77 1.60 0.032 37. BD ( 1) C 32 - C 33 /***. BD*( 1) P 2 - C 32 1.17 0.79 0.027 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 32 - C 40 3.54 1.11 0.056 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 33 - C 34 3.74 1.13 0.058 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 33 - C 41 2.81 0.99 0.047 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 34 - H 35 2.01 1.01 0.040 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 40 - C 51 3.85 0.98 0.055 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 41 - C 47 0.97 0.94 0.027 38. BD ( 2) C 32 - C 33 /562. RY*( 3) C 34 0.96 0.95 0.030 38. BD ( 2) C 32 - C 33 /631. RY*( 3) C 40 0.57 1.18 0.025 38. BD ( 2) C 32 - C 33 /***. BD*( 1) P 2 - C 3 1.91 0.38 0.026 38. BD ( 2) C 32 - C 33 /***. BD*( 2) C 34 - C 36 13.79 0.23 0.050 38. BD ( 2) C 32 - C 33 /***. BD*( 2) C 38 - C 40 15.71 0.23 0.054 38. BD ( 2) C 32 - C 33 /***. BD*( 1) C 41 - C 43 2.56 0.54 0.036 38. BD ( 2) C 32 - C 33 /***. BD*( 1) C 41 - C 47 1.45 0.53 0.027 39. BD ( 1) C 32 - C 40 /542. RY*( 1) C 33 1.62 2.01 0.051 39. BD ( 1) C 32 - C 40 /544. RY*( 3) C 33 0.79 1.88 0.035 39. BD ( 1) C 32 - C 40 /736. RY*( 1) C 51 0.66 1.56 0.029 39. BD ( 1) C 32 - C 40 /***. BD*( 1)Sn 1 - P 2 0.72 0.72 0.020 39. BD ( 1) C 32 - C 40 /***. BD*( 1) P 2 - C 32 1.27 0.78 0.028 39. BD ( 1) C 32 - C 40 /***. BD*( 1) C 32 - C 33 3.45 1.12 0.055 39. BD ( 1) C 32 - C 40 /***. BD*( 1) C 33 - C 41 4.03 0.98 0.056 39. BD ( 1) C 32 - C 40 /***. BD*( 1) C 38 - H 39 2.04 1.01 0.041 39. BD ( 1) C 32 - C 40 /***. BD*( 1) C 38 - C 40 3.52 1.12 0.056 39. BD ( 1) C 32 - C 40 /***. BD*( 1) C 40 - C 51 2.61 0.98 0.045 39. BD ( 1) C 32 - C 40 /***. BD*( 1) C 51 - C 57 0.56 0.94 0.021 40. BD ( 1) C 33 - C 34 /524. RY*( 1) C 32 0.93 1.95 0.038 40. BD ( 1) C 33 - C 34 /525. RY*( 2) C 32 0.61 1.86 0.030 40. BD ( 1) C 33 - C 34 /576. RY*( 17) C 34 0.56 17.92 0.090 40. BD ( 1) C 33 - C 34 /583. RY*( 1) C 36 0.73 2.07 0.035 40. BD ( 1) C 33 - C 34 /584. RY*( 2) C 36 1.44 2.09 0.049 40. BD ( 1) C 33 - C 34 /647. RY*( 1) C 41 1.44 1.59 0.043 40. BD ( 1) C 33 - C 34 /***. BD*( 1) P 2 - C 32 5.11 0.78 0.057 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 32 - C 33 4.16 1.12 0.061 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 33 - C 41 1.94 0.98 0.039 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 34 - H 35 1.10 1.01 0.030 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 34 - C 36 3.06 1.13 0.053 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 36 - H 37 2.13 1.00 0.041 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 41 - H 42 1.17 0.98 0.030 41. BD ( 1) C 33 - C 41 /524. RY*( 1) C 32 1.49 1.89 0.048 41. BD ( 1) C 33 - C 41 /560. RY*( 1) C 34 1.49 1.96 0.048 41. BD ( 1) C 33 - C 41 /671. RY*( 2) C 43 0.82 1.38 0.030 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 32 - C 33 2.84 1.06 0.049 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 32 - C 40 2.68 1.05 0.047 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 33 - C 34 1.91 1.06 0.040 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 34 - C 36 2.65 1.07 0.048 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 41 - H 42 1.01 0.92 0.027 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 41 - C 43 1.09 0.88 0.028 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 41 - C 47 0.91 0.87 0.025 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 43 - H 45 1.36 0.92 0.032 41. BD ( 1) C 33 - C 41 /***. BD*( 1) C 47 - H 49 0.90 0.90 0.026 42. BD ( 1) C 34 - H 35 /542. RY*( 1) C 33 1.67 1.84 0.050 42. BD ( 1) C 34 - H 35 /583. RY*( 1) C 36 1.46 1.91 0.047 42. BD ( 1) C 34 - H 35 /***. BD*( 1) C 32 - C 33 4.82 0.96 0.061 42. BD ( 1) C 34 - H 35 /***. BD*( 1) C 33 - C 34 0.76 0.96 0.024 42. BD ( 1) C 34 - H 35 /***. BD*( 1) C 36 - H 37 0.56 0.84 0.019 42. BD ( 1) C 34 - H 35 /***. BD*( 1) C 36 - C 38 3.52 0.97 0.052 43. BD ( 1) C 34 - C 36 /542. RY*( 1) C 33 0.79 2.02 0.036 43. BD ( 1) C 34 - C 36 /544. RY*( 3) C 33 1.44 1.89 0.047 43. BD ( 1) C 34 - C 36 /606. RY*( 1) C 38 0.69 2.02 0.033 43. BD ( 1) C 34 - C 36 /607. RY*( 2) C 38 1.36 1.94 0.046 43. BD ( 1) C 34 - C 36 /***. BD*( 1) C 33 - C 34 3.55 1.13 0.057 43. BD ( 1) C 34 - C 36 /***. BD*( 1) C 33 - C 41 3.16 0.99 0.050 43. BD ( 1) C 34 - C 36 /***. BD*( 1) C 34 - H 35 0.98 1.01 0.028 43. BD ( 1) C 34 - C 36 /***. BD*( 1) C 36 - H 37 0.93 1.01 0.027 43. BD ( 1) C 34 - C 36 /***. BD*( 1) C 36 - C 38 2.71 1.14 0.050 43. BD ( 1) C 34 - C 36 /***. BD*( 1) C 38 - H 39 2.60 1.02 0.046 44. BD ( 2) C 34 - C 36 /608. RY*( 3) C 38 0.84 0.80 0.025 44. BD ( 2) C 34 - C 36 /***. BD*( 2) C 32 - C 33 16.45 0.23 0.056 44. BD ( 2) C 34 - C 36 /***. BD*( 2) C 38 - C 40 14.14 0.24 0.052 45. BD ( 1) C 36 - H 37 /560. RY*( 1) C 34 1.41 1.86 0.046 45. BD ( 1) C 36 - H 37 /567. RY*( 8) C 34 0.61 3.39 0.041 45. BD ( 1) C 36 - H 37 /606. RY*( 1) C 38 1.37 1.85 0.045 45. BD ( 1) C 36 - H 37 /***. BD*( 1) C 33 - C 34 4.06 0.96 0.056 45. BD ( 1) C 36 - H 37 /***. BD*( 1) C 34 - H 35 0.57 0.85 0.020 45. BD ( 1) C 36 - H 37 /***. BD*( 1) C 38 - H 39 0.55 0.85 0.019 45. BD ( 1) C 36 - H 37 /***. BD*( 1) C 38 - C 40 4.01 0.97 0.056 46. BD ( 1) C 36 - C 38 /560. RY*( 1) C 34 0.64 2.03 0.032 46. BD ( 1) C 36 - C 38 /561. RY*( 2) C 34 1.39 1.89 0.046 46. BD ( 1) C 36 - C 38 /629. RY*( 1) C 40 0.94 1.96 0.038 46. BD ( 1) C 36 - C 38 /630. RY*( 2) C 40 1.14 1.66 0.039 46. BD ( 1) C 36 - C 38 /631. RY*( 3) C 40 0.56 1.58 0.027 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 34 - H 35 2.55 1.01 0.045 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 34 - C 36 2.68 1.14 0.050 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 36 - H 37 0.95 1.01 0.028 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 38 - H 39 0.97 1.02 0.028 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 38 - C 40 3.51 1.13 0.056 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 40 - C 51 3.07 0.99 0.049 47. BD ( 1) C 38 - H 39 /583. RY*( 1) C 36 1.43 1.91 0.047 47. BD ( 1) C 38 - H 39 /629. RY*( 1) C 40 1.57 1.78 0.047 47. BD ( 1) C 38 - H 39 /***. BD*( 1) C 32 - C 40 4.88 0.95 0.061 47. BD ( 1) C 38 - H 39 /***. BD*( 1) C 34 - C 36 3.51 0.97 0.052 47. BD ( 1) C 38 - H 39 /***. BD*( 1) C 36 - H 37 0.55 0.84 0.019 47. BD ( 1) C 38 - H 39 /***. BD*( 1) C 38 - C 40 0.80 0.96 0.025 48. BD ( 1) C 38 - C 40 /524. RY*( 1) C 32 0.86 1.95 0.037 48. BD ( 1) C 38 - C 40 /525. RY*( 2) C 32 0.54 1.86 0.028 48. BD ( 1) C 38 - C 40 /583. RY*( 1) C 36 0.80 2.07 0.037 48. BD ( 1) C 38 - C 40 /584. RY*( 2) C 36 1.46 2.09 0.050 48. BD ( 1) C 38 - C 40 /622. RY*( 17) C 38 0.58 19.06 0.095 48. BD ( 1) C 38 - C 40 /736. RY*( 1) C 51 1.58 1.56 0.045 48. BD ( 1) C 38 - C 40 /***. BD*( 1) P 2 - C 32 4.91 0.78 0.056 48. BD ( 1) C 38 - C 40 /***. BD*( 1) C 32 - C 40 3.91 1.11 0.059 48. BD ( 1) C 38 - C 40 /***. BD*( 1) C 36 - H 37 2.18 1.00 0.042 48. BD ( 1) C 38 - C 40 /***. BD*( 1) C 36 - C 38 3.09 1.13 0.053 48. BD ( 1) C 38 - C 40 /***. BD*( 1) C 38 - H 39 1.07 1.01 0.029 48. BD ( 1) C 38 - C 40 /***. BD*( 1) C 40 - C 51 1.81 0.98 0.038 48. BD ( 1) C 38 - C 40 /***. BD*( 1) C 51 - H 52 1.05 1.02 0.029 49. BD ( 2) C 38 - C 40 /585. RY*( 3) C 36 1.14 0.74 0.029 49. BD ( 2) C 38 - C 40 /***. BD*( 2) C 32 - C 33 12.73 0.22 0.048 49. BD ( 2) C 38 - C 40 /***. BD*( 2) C 34 - C 36 16.27 0.23 0.054 49. BD ( 2) C 38 - C 40 /***. BD*( 1) C 51 - C 53 1.98 0.54 0.032 49. BD ( 2) C 38 - C 40 /***. BD*( 1) C 51 - C 57 1.52 0.54 0.028 50. BD ( 1) C 40 - C 51 /524. RY*( 1) C 32 1.47 1.87 0.047 50. BD ( 1) C 40 - C 51 /606. RY*( 1) C 38 1.40 1.94 0.047 50. BD ( 1) C 40 - C 51 /760. RY*( 2) C 53 0.67 1.33 0.027 50. BD ( 1) C 40 - C 51 /793. RY*( 2) C 57 0.52 1.32 0.024 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 32 - C 33 2.85 1.04 0.049 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 32 - C 40 2.68 1.03 0.047 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 36 - C 38 2.82 1.06 0.049 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 38 - C 40 1.81 1.05 0.039 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 51 - H 52 0.73 0.94 0.024 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 51 - C 53 0.87 0.87 0.025 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 51 - C 57 0.86 0.87 0.024 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 53 - H 55 1.20 0.90 0.030 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 57 - H 59 1.10 0.90 0.028 51. BD ( 1) C 41 - H 42 /200. RY*( 4)Sn 1 0.88 11.81 0.092 51. BD ( 1) C 41 - H 42 /544. RY*( 3) C 33 0.80 1.70 0.033 51. BD ( 1) C 41 - H 42 /***. BD*( 1)Sn 1 - P 2 0.98 0.55 0.021 51. BD ( 1) C 41 - H 42 /***. BD*( 1)Sn 1 - P 61 4.27 0.39 0.037 51. BD ( 1) C 41 - H 42 /***. BD*( 1) P 2 - C 32 0.55 0.61 0.016 51. BD ( 1) C 41 - H 42 /***. BD*( 1) C 33 - C 34 3.55 0.95 0.052 51. BD ( 1) C 41 - H 42 /***. BD*( 1) C 43 - H 44 2.32 0.79 0.039 51. BD ( 1) C 41 - H 42 /***. BD*( 1) C 47 - H 50 2.51 0.78 0.040 52. BD ( 1) C 41 - C 43 /543. RY*( 2) C 33 1.32 1.31 0.037 52. BD ( 1) C 41 - C 43 /703. RY*( 1) C 47 0.97 1.24 0.031 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 32 - C 33 0.83 1.04 0.026 52. BD ( 1) C 41 - C 43 /***. BD*( 2) C 32 - C 33 2.75 0.55 0.038 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 33 - C 41 1.45 0.91 0.032 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 41 - H 42 1.03 0.91 0.027 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 41 - C 47 0.67 0.86 0.022 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 47 - H 48 1.49 0.90 0.033 53. BD ( 1) C 41 - C 47 /543. RY*( 2) C 33 0.69 1.31 0.027 53. BD ( 1) C 41 - C 47 /544. RY*( 3) C 33 0.60 1.81 0.030 53. BD ( 1) C 41 - C 47 /665. RY*( 1) H 42 0.56 1.17 0.023 53. BD ( 1) C 41 - C 47 /670. RY*( 1) C 43 1.01 1.32 0.033 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 32 - C 33 2.54 1.05 0.046 53. BD ( 1) C 41 - C 47 /***. BD*( 2) C 32 - C 33 0.86 0.55 0.022 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 33 - C 41 1.29 0.91 0.031 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 41 - H 42 0.87 0.91 0.025 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 41 - C 43 0.76 0.87 0.023 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 43 - H 46 1.54 0.91 0.034 54. BD ( 1) C 43 - H 44 /***. BD*( 1) C 41 - H 42 2.97 0.81 0.044 55. BD ( 1) C 43 - H 45 /***. BD*( 1) C 33 - C 41 3.03 0.81 0.044 56. BD ( 1) C 43 - H 46 /649. RY*( 3) C 41 0.51 1.57 0.025 56. BD ( 1) C 43 - H 46 /***. BD*( 1) C 41 - C 47 3.19 0.76 0.044 57. BD ( 1) C 47 - H 48 /647. RY*( 1) C 41 0.73 1.42 0.029 57. BD ( 1) C 47 - H 48 /649. RY*( 3) C 41 0.72 1.58 0.030 57. BD ( 1) C 47 - H 48 /***. BD*( 1) C 41 - C 43 3.33 0.77 0.045 58. BD ( 1) C 47 - H 49 /***. BD*( 1) C 33 - C 41 3.79 0.81 0.050 59. BD ( 1) C 47 - H 50 /648. RY*( 2) C 41 1.22 1.49 0.038 59. BD ( 1) C 47 - H 50 /***. BD*( 1) C 41 - H 42 2.47 0.81 0.040 60. BD ( 1) C 51 - H 52 /***. BD*( 1)Sn 1 - P 2 1.15 0.53 0.022 60. BD ( 1) C 51 - H 52 /***. BD*( 1) C 38 - C 40 3.71 0.93 0.053 60. BD ( 1) C 51 - H 52 /***. BD*( 1) C 53 - H 54 2.41 0.78 0.039 60. BD ( 1) C 51 - H 52 /***. BD*( 1) C 57 - H 60 2.50 0.78 0.040 61. BD ( 1) C 51 - C 53 /631. RY*( 3) C 40 1.39 1.49 0.041 61. BD ( 1) C 51 - C 53 /792. RY*( 1) C 57 1.02 1.23 0.032 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 32 - C 40 1.55 1.02 0.036 61. BD ( 1) C 51 - C 53 /***. BD*( 2) C 38 - C 40 1.86 0.54 0.031 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 40 - C 51 1.17 0.89 0.029 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 51 - H 52 0.78 0.93 0.024 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 51 - C 57 0.64 0.85 0.021 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 57 - H 58 1.51 0.89 0.033 62. BD ( 1) C 51 - C 57 /630. RY*( 2) C 40 1.14 1.56 0.038 62. BD ( 1) C 51 - C 57 /754. RY*( 1) H 52 0.85 1.31 0.030 62. BD ( 1) C 51 - C 57 /759. RY*( 1) C 53 1.00 1.25 0.032 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 32 - C 40 2.06 1.03 0.041 62. BD ( 1) C 51 - C 57 /***. BD*( 2) C 38 - C 40 1.48 0.54 0.028 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 40 - C 51 1.23 0.90 0.030 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 51 - H 52 0.76 0.94 0.024 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 51 - C 53 0.64 0.86 0.021 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 53 - H 56 1.50 0.92 0.033 63. BD ( 1) C 53 - H 54 /737. RY*( 2) C 51 0.56 1.48 0.026 63. BD ( 1) C 53 - H 54 /***. BD*( 1) C 51 - H 52 2.53 0.84 0.041 64. BD ( 1) C 53 - H 55 /737. RY*( 2) C 51 0.64 1.47 0.027 64. BD ( 1) C 53 - H 55 /***. BD*( 1) C 40 - C 51 3.29 0.79 0.046 65. BD ( 1) C 53 - H 56 /736. RY*( 1) C 51 0.66 1.38 0.027 65. BD ( 1) C 53 - H 56 /***. BD*( 1) C 51 - C 57 3.17 0.76 0.044 66. BD ( 1) C 57 - H 58 /736. RY*( 1) C 51 0.93 1.38 0.032 66. BD ( 1) C 57 - H 58 /***. BD*( 1) C 51 - C 53 3.20 0.76 0.044 67. BD ( 1) C 57 - H 59 /***. BD*( 1) C 40 - C 51 3.34 0.80 0.046 68. BD ( 1) C 57 - H 60 /737. RY*( 2) C 51 0.89 1.48 0.033 68. BD ( 1) C 57 - H 60 /***. BD*( 1) C 51 - H 52 2.18 0.84 0.038 69. BD ( 1) P 61 - C 62 /194. LP*( 2)Sn 1 3.28 0.52 0.041 69. BD ( 1) P 61 - C 62 /198. RY*( 2)Sn 1 0.53 1.09 0.022 69. BD ( 1) P 61 - C 62 /865. RY*( 1) C 63 2.16 1.84 0.057 69. BD ( 1) P 61 - C 62 /952. RY*( 1) C 70 2.03 1.87 0.056 69. BD ( 1) P 61 - C 62 /***. RY*( 2) C 91 1.30 1.59 0.041 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 62 - C 63 1.51 1.00 0.035 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 62 - C 70 1.52 1.00 0.035 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 63 - C 64 4.10 1.02 0.058 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 68 - C 70 3.90 1.01 0.056 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 91 - C 92 1.23 1.00 0.031 69. BD ( 1) P 61 - C 62 /***. BD*( 2) C 91 - C 92 0.96 0.51 0.022 70. BD ( 1) P 61 - C 91 /194. LP*( 2)Sn 1 1.86 0.52 0.031 70. BD ( 1) P 61 - C 91 /848. RY*( 2) C 62 1.00 1.52 0.035 70. BD ( 1) P 61 - C 91 /***. RY*( 1) C 92 1.96 1.87 0.055 70. BD ( 1) P 61 - C 91 /***. RY*( 1) C 99 1.78 1.82 0.051 70. BD ( 1) P 61 - C 91 /***. BD*( 1) P 61 - C 62 0.80 0.70 0.021 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 62 - C 70 0.97 1.01 0.028 70. BD ( 1) P 61 - C 91 /***. BD*( 2) C 62 - C 70 0.91 0.52 0.021 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 91 - C 92 1.17 1.01 0.031 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 91 - C 99 1.31 1.00 0.032 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 92 - C 93 3.76 1.02 0.056 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 97 - C 99 3.84 1.02 0.056 71. BD ( 1) C 62 - C 63 /883. RY*( 1) C 64 0.53 2.02 0.029 71. BD ( 1) C 62 - C 63 /952. RY*( 1) C 70 1.35 1.98 0.046 71. BD ( 1) C 62 - C 63 /953. RY*( 2) C 70 0.79 1.83 0.034 71. BD ( 1) C 62 - C 63 /970. RY*( 1) C 71 0.71 1.58 0.030 71. BD ( 1) C 62 - C 63 /***. BD*( 1) P 61 - C 62 1.77 0.81 0.034 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 62 - C 70 3.64 1.11 0.057 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 63 - C 64 3.54 1.13 0.056 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 63 - C 71 2.59 0.99 0.045 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 64 - H 65 2.08 1.01 0.041 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 70 - C 81 3.90 0.98 0.055 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 71 - C 77 0.67 0.94 0.023 72. BD ( 1) C 62 - C 70 /865. RY*( 1) C 63 1.42 1.95 0.047 72. BD ( 1) C 62 - C 70 /866. RY*( 2) C 63 0.62 1.70 0.029 72. BD ( 1) C 62 - C 70 /867. RY*( 3) C 63 0.56 1.53 0.026 72. BD ( 1) C 62 - C 70 /929. RY*( 1) C 68 0.56 2.01 0.030 72. BD ( 1) C 62 - C 70 /***. RY*( 1) C 81 0.62 1.58 0.028 72. BD ( 1) C 62 - C 70 /***. BD*( 1) P 61 - C 62 1.68 0.81 0.033 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 62 - C 63 3.59 1.11 0.056 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 63 - C 71 3.61 0.99 0.053 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 68 - H 69 2.07 1.01 0.041 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 68 - C 70 3.50 1.12 0.056 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 70 - C 81 2.62 0.98 0.045 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 81 - C 83 0.63 0.94 0.022 73. BD ( 2) C 62 - C 70 /826. RY*( 2) P 61 0.76 1.08 0.028 73. BD ( 2) C 62 - C 70 /867. RY*( 3) C 63 0.69 1.13 0.027 73. BD ( 2) C 62 - C 70 /931. RY*( 3) C 68 1.27 0.80 0.031 73. BD ( 2) C 62 - C 70 /***. BD*( 1) P 61 - C 91 2.60 0.40 0.031 73. BD ( 2) C 62 - C 70 /***. BD*( 2) C 63 - C 64 16.35 0.23 0.055 73. BD ( 2) C 62 - C 70 /***. BD*( 2) C 66 - C 68 13.05 0.23 0.049 73. BD ( 2) C 62 - C 70 /***. BD*( 1) C 81 - C 83 1.86 0.54 0.031 73. BD ( 2) C 62 - C 70 /***. BD*( 1) C 81 - C 87 2.34 0.54 0.035 74. BD ( 1) C 63 - C 64 /847. RY*( 1) C 62 1.01 2.00 0.040 74. BD ( 1) C 63 - C 64 /896. RY*( 14) C 64 0.59 19.49 0.097 74. BD ( 1) C 63 - C 64 /906. RY*( 1) C 66 0.80 2.06 0.037 74. BD ( 1) C 63 - C 64 /907. RY*( 2) C 66 1.41 2.08 0.049 74. BD ( 1) C 63 - C 64 /970. RY*( 1) C 71 1.52 1.58 0.044 74. BD ( 1) C 63 - C 64 /***. BD*( 1) P 61 - C 62 5.11 0.80 0.058 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 62 - C 63 3.85 1.11 0.058 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 63 - C 71 1.89 0.99 0.039 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 64 - H 65 1.09 1.01 0.030 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 64 - C 66 3.04 1.13 0.053 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 66 - H 67 2.14 1.00 0.041 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 71 - H 72 0.95 1.01 0.028 75. BD ( 2) C 63 - C 64 /908. RY*( 3) C 66 1.10 0.74 0.028 75. BD ( 2) C 63 - C 64 /***. BD*( 2) C 62 - C 70 12.50 0.22 0.048 75. BD ( 2) C 63 - C 64 /***. BD*( 2) C 66 - C 68 16.35 0.23 0.055 75. BD ( 2) C 63 - C 64 /***. BD*( 1) C 71 - C 73 2.10 0.55 0.033 75. BD ( 2) C 63 - C 64 /***. BD*( 1) C 71 - C 77 1.38 0.54 0.027 76. BD ( 1) C 63 - C 71 /847. RY*( 1) C 62 1.72 1.92 0.052 76. BD ( 1) C 63 - C 71 /883. RY*( 1) C 64 1.42 1.95 0.047 76. BD ( 1) C 63 - C 71 /994. RY*( 2) C 73 0.72 1.35 0.028 76. BD ( 1) C 63 - C 71 /***. RY*( 2) C 77 0.52 1.33 0.024 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 62 - C 63 2.79 1.04 0.048 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 62 - C 70 2.98 1.04 0.050 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 63 - C 64 1.93 1.05 0.040 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 64 - C 66 2.66 1.06 0.048 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 71 - H 72 0.79 0.94 0.024 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 71 - C 73 0.92 0.87 0.025 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 71 - C 77 0.93 0.87 0.025 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 73 - H 75 1.20 0.91 0.030 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 77 - H 79 1.06 0.90 0.028 77. BD ( 1) C 64 - H 65 /865. RY*( 1) C 63 1.59 1.79 0.048 77. BD ( 1) C 64 - H 65 /906. RY*( 1) C 66 1.42 1.90 0.046 77. BD ( 1) C 64 - H 65 /***. BD*( 1) C 62 - C 63 4.84 0.95 0.061 77. BD ( 1) C 64 - H 65 /***. BD*( 1) C 63 - C 64 0.80 0.96 0.025 77. BD ( 1) C 64 - H 65 /***. BD*( 1) C 66 - H 67 0.56 0.84 0.019 77. BD ( 1) C 64 - H 65 /***. BD*( 1) C 66 - C 68 3.52 0.97 0.052 78. BD ( 1) C 64 - C 66 /865. RY*( 1) C 63 1.04 1.96 0.040 78. BD ( 1) C 64 - C 66 /866. RY*( 2) C 63 1.24 1.71 0.041 78. BD ( 1) C 64 - C 66 /929. RY*( 1) C 68 0.66 2.01 0.033 78. BD ( 1) C 64 - C 66 /930. RY*( 2) C 68 1.45 1.95 0.048 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 63 - C 64 3.46 1.13 0.056 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 63 - C 71 3.24 1.00 0.051 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 64 - H 65 0.95 1.02 0.028 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 66 - H 67 0.91 1.01 0.027 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 66 - C 68 2.63 1.14 0.049 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 68 - H 69 2.51 1.01 0.045 79. BD ( 1) C 66 - H 67 /883. RY*( 1) C 64 1.38 1.86 0.045 79. BD ( 1) C 66 - H 67 /890. RY*( 8) C 64 0.52 3.03 0.035 79. BD ( 1) C 66 - H 67 /929. RY*( 1) C 68 1.38 1.84 0.045 79. BD ( 1) C 66 - H 67 /936. RY*( 8) C 68 0.57 3.28 0.039 79. BD ( 1) C 66 - H 67 /***. BD*( 1) C 63 - C 64 3.98 0.97 0.055 79. BD ( 1) C 66 - H 67 /***. BD*( 1) C 64 - H 65 0.56 0.85 0.019 79. BD ( 1) C 66 - H 67 /***. BD*( 1) C 68 - H 69 0.58 0.85 0.020 79. BD ( 1) C 66 - H 67 /***. BD*( 1) C 68 - C 70 4.08 0.96 0.056 80. BD ( 1) C 66 - C 68 /883. RY*( 1) C 64 0.66 2.03 0.033 80. BD ( 1) C 66 - C 68 /884. RY*( 2) C 64 1.42 1.95 0.047 80. BD ( 1) C 66 - C 68 /952. RY*( 1) C 70 0.87 1.99 0.037 80. BD ( 1) C 66 - C 68 /953. RY*( 2) C 70 1.49 1.84 0.047 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 64 - H 65 2.52 1.02 0.045 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 64 - C 66 2.63 1.14 0.049 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 66 - H 67 0.91 1.01 0.027 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 68 - H 69 0.97 1.01 0.028 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 68 - C 70 3.52 1.13 0.056 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 70 - C 81 3.11 0.99 0.050 81. BD ( 2) C 66 - C 68 /885. RY*( 3) C 64 0.86 0.81 0.026 81. BD ( 2) C 66 - C 68 /***. BD*( 2) C 62 - C 70 17.08 0.23 0.056 81. BD ( 2) C 66 - C 68 /***. BD*( 2) C 63 - C 64 13.69 0.24 0.051 82. BD ( 1) C 68 - H 69 /906. RY*( 1) C 66 1.43 1.90 0.047 82. BD ( 1) C 68 - H 69 /952. RY*( 1) C 70 1.70 1.82 0.050 82. BD ( 1) C 68 - H 69 /***. BD*( 1) C 62 - C 70 4.81 0.95 0.060 82. BD ( 1) C 68 - H 69 /***. BD*( 1) C 64 - C 66 3.55 0.97 0.052 82. BD ( 1) C 68 - H 69 /***. BD*( 1) C 66 - H 67 0.57 0.84 0.020 82. BD ( 1) C 68 - H 69 /***. BD*( 1) C 68 - C 70 0.77 0.96 0.024 83. BD ( 1) C 68 - C 70 /847. RY*( 1) C 62 0.81 2.00 0.036 83. BD ( 1) C 68 - C 70 /906. RY*( 1) C 66 0.77 2.06 0.036 83. BD ( 1) C 68 - C 70 /907. RY*( 2) C 66 1.44 2.08 0.049 83. BD ( 1) C 68 - C 70 /943. RY*( 15) C 68 0.61 19.20 0.097 83. BD ( 1) C 68 - C 70 /***. RY*( 1) C 81 1.43 1.58 0.043 83. BD ( 1) C 68 - C 70 /***. BD*( 1) P 61 - C 62 5.17 0.80 0.058 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 62 - C 70 3.89 1.11 0.059 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 66 - H 67 2.09 1.00 0.041 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 66 - C 68 3.09 1.13 0.053 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 68 - H 69 1.08 1.00 0.030 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 70 - C 81 1.83 0.98 0.038 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 81 - H 82 1.10 1.00 0.030 84. BD ( 1) C 70 - C 81 /847. RY*( 1) C 62 1.55 1.93 0.049 84. BD ( 1) C 70 - C 81 /929. RY*( 1) C 68 1.44 1.93 0.048 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 62 - C 63 2.74 1.04 0.048 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 62 - C 70 2.67 1.04 0.047 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 66 - C 68 2.73 1.06 0.048 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 68 - C 70 1.87 1.05 0.040 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 81 - H 82 0.81 0.94 0.025 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 81 - C 83 0.85 0.86 0.024 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 81 - C 87 0.98 0.87 0.026 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 83 - H 85 1.04 0.90 0.027 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 87 - H 89 1.22 0.90 0.030 85. BD ( 1) C 71 - H 72 /***. BD*( 1)Sn 1 - P 61 0.86 0.38 0.016 85. BD ( 1) C 71 - H 72 /***. BD*( 1) P 61 - C 62 0.62 0.61 0.017 85. BD ( 1) C 71 - H 72 /***. BD*( 1) C 63 - C 64 4.00 0.93 0.055 85. BD ( 1) C 71 - H 72 /***. BD*( 1) C 73 - H 74 2.42 0.78 0.039 85. BD ( 1) C 71 - H 72 /***. BD*( 1) C 77 - H 80 2.49 0.78 0.040 86. BD ( 1) C 71 - C 73 /867. RY*( 3) C 63 1.50 1.44 0.042 86. BD ( 1) C 71 - C 73 /***. RY*( 1) C 77 1.05 1.23 0.032 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 62 - C 63 1.37 1.02 0.033 86. BD ( 1) C 71 - C 73 /***. BD*( 2) C 63 - C 64 2.20 0.54 0.033 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 63 - C 71 1.25 0.90 0.030 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 71 - H 72 0.76 0.92 0.024 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 71 - C 77 0.64 0.85 0.021 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 77 - H 78 1.53 0.89 0.033 87. BD ( 1) C 71 - C 77 /866. RY*( 2) C 63 1.15 1.61 0.039 87. BD ( 1) C 71 - C 77 /988. RY*( 1) H 72 0.78 1.28 0.028 87. BD ( 1) C 71 - C 77 /993. RY*( 1) C 73 1.01 1.26 0.032 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 62 - C 63 2.17 1.02 0.042 87. BD ( 1) C 71 - C 77 /***. BD*( 2) C 63 - C 64 1.34 0.55 0.026 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 63 - C 71 1.31 0.90 0.031 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 71 - H 72 0.74 0.93 0.023 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 71 - C 73 0.64 0.86 0.021 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 73 - H 76 1.50 0.92 0.033 88. BD ( 1) C 73 - H 74 /***. BD*( 1) C 71 - H 72 2.61 0.83 0.042 89. BD ( 1) C 73 - H 75 /971. RY*( 2) C 71 0.60 1.47 0.027 89. BD ( 1) C 73 - H 75 /***. BD*( 1) C 63 - C 71 3.28 0.80 0.046 90. BD ( 1) C 73 - H 76 /970. RY*( 1) C 71 0.61 1.39 0.026 90. BD ( 1) C 73 - H 76 /***. BD*( 1) C 71 - C 77 3.15 0.76 0.044 91. BD ( 1) C 77 - H 78 /970. RY*( 1) C 71 0.99 1.40 0.033 91. BD ( 1) C 77 - H 78 /***. BD*( 1) C 71 - C 73 3.20 0.76 0.044 92. BD ( 1) C 77 - H 79 /***. BD*( 1) C 63 - C 71 3.50 0.81 0.048 93. BD ( 1) C 77 - H 80 /971. RY*( 2) C 71 0.97 1.48 0.034 93. BD ( 1) C 77 - H 80 /***. BD*( 1) C 71 - H 72 2.34 0.83 0.040 94. BD ( 1) C 81 - H 82 /953. RY*( 2) C 70 0.57 1.64 0.028 94. BD ( 1) C 81 - H 82 /***. BD*( 1) P 61 - C 62 0.57 0.62 0.017 94. BD ( 1) C 81 - H 82 /***. BD*( 1) C 68 - C 70 3.85 0.94 0.054 94. BD ( 1) C 81 - H 82 /***. BD*( 1) C 83 - H 86 2.54 0.78 0.040 94. BD ( 1) C 81 - H 82 /***. BD*( 1) C 87 - H 88 2.34 0.78 0.039 95. BD ( 1) C 81 - C 83 /953. RY*( 2) C 70 0.65 1.75 0.030 95. BD ( 1) C 81 - C 83 /954. RY*( 3) C 70 0.53 1.28 0.023 95. BD ( 1) C 81 - C 83 /***. RY*( 1) H 82 0.54 1.33 0.024 95. BD ( 1) C 81 - C 83 /***. RY*( 1) C 87 0.96 1.24 0.031 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 62 - C 70 2.18 1.03 0.042 95. BD ( 1) C 81 - C 83 /***. BD*( 2) C 62 - C 70 1.61 0.54 0.029 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 70 - C 81 1.24 0.90 0.030 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 81 - H 82 0.75 0.92 0.023 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 81 - C 87 0.72 0.86 0.022 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 87 - H 90 1.61 0.91 0.034 96. BD ( 1) C 81 - C 87 /954. RY*( 3) C 70 1.30 1.28 0.037 96. BD ( 1) C 81 - C 87 /***. RY*( 1) C 83 1.03 1.24 0.032 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 62 - C 70 1.42 1.03 0.034 96. BD ( 1) C 81 - C 87 /***. BD*( 2) C 62 - C 70 2.40 0.54 0.036 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 70 - C 81 1.26 0.90 0.030 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 81 - H 82 0.88 0.92 0.025 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 81 - C 83 0.68 0.85 0.022 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 83 - H 84 1.62 0.90 0.034 97. BD ( 1) C 83 - H 84 /***. RY*( 1) C 81 0.80 1.40 0.030 97. BD ( 1) C 83 - H 84 /***. BD*( 1) C 81 - C 87 3.02 0.76 0.043 98. BD ( 1) C 83 - H 85 /***. BD*( 1) C 70 - C 81 3.56 0.80 0.048 99. BD ( 1) C 83 - H 86 /***. RY*( 2) C 81 1.13 1.45 0.036 99. BD ( 1) C 83 - H 86 /***. BD*( 1) C 81 - H 82 2.41 0.83 0.040 100. BD ( 1) C 87 - H 88 /***. RY*( 3) C 81 0.58 1.49 0.026 100. BD ( 1) C 87 - H 88 /***. BD*( 1) C 81 - H 82 2.66 0.83 0.042 101. BD ( 1) C 87 - H 89 /***. RY*( 2) C 81 0.62 1.45 0.027 101. BD ( 1) C 87 - H 89 /***. BD*( 1) C 70 - C 81 3.22 0.80 0.046 102. BD ( 1) C 87 - H 90 /***. RY*( 1) C 81 0.59 1.40 0.026 102. BD ( 1) C 87 - H 90 /***. RY*( 3) C 81 0.68 1.49 0.028 102. BD ( 1) C 87 - H 90 /***. BD*( 1)Sn 1 - P 2 0.60 0.55 0.016 102. BD ( 1) C 87 - H 90 /***. BD*( 1) C 81 - C 83 3.01 0.76 0.043 103. BD ( 1) C 91 - C 92 /***. RY*( 1) C 93 0.52 2.03 0.029 103. BD ( 1) C 91 - C 92 /***. RY*( 1) C 99 1.46 1.93 0.048 103. BD ( 1) C 91 - C 92 /***. RY*( 2) C 99 0.62 1.83 0.030 103. BD ( 1) C 91 - C 92 /***. RY*( 1) C 100 0.70 1.58 0.030 103. BD ( 1) C 91 - C 92 /***. BD*( 1) P 61 - C 91 1.57 0.80 0.032 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 91 - C 99 3.55 1.11 0.056 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 92 - C 93 3.44 1.13 0.056 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 92 - C 100 2.57 0.99 0.045 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 93 - H 94 2.05 1.01 0.041 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 99 - C 110 3.71 0.99 0.054 104. BD ( 2) C 91 - C 92 /826. RY*( 2) P 61 0.55 1.08 0.024 104. BD ( 2) C 91 - C 92 /***. RY*( 3) C 93 1.16 0.77 0.029 104. BD ( 2) C 91 - C 92 /***. RY*( 3) C 99 0.75 1.07 0.028 104. BD ( 2) C 91 - C 92 /***. BD*( 1)Sn 1 - P 61 2.03 0.18 0.018 104. BD ( 2) C 91 - C 92 /***. BD*( 1) P 61 - C 62 2.03 0.41 0.028 104. BD ( 2) C 91 - C 92 /***. BD*( 2) C 93 - C 95 12.88 0.23 0.049 104. BD ( 2) C 91 - C 92 /***. BD*( 2) C 97 - C 99 16.38 0.23 0.055 104. BD ( 2) C 91 - C 92 /***. BD*( 1) C 100 - C 102 2.24 0.54 0.034 104. BD ( 2) C 91 - C 92 /***. BD*( 1) C 100 - C 106 1.84 0.55 0.031 105. BD ( 1) C 91 - C 99 /***. RY*( 1) C 92 1.30 1.97 0.046 105. BD ( 1) C 91 - C 99 /***. RY*( 2) C 92 0.85 1.78 0.035 105. BD ( 1) C 91 - C 99 /***. RY*( 1) C 97 0.53 2.02 0.029 105. BD ( 1) C 91 - C 99 /***. RY*( 1) C 110 0.66 1.61 0.029 105. BD ( 1) C 91 - C 99 /***. BD*( 1) P 61 - C 91 1.63 0.80 0.033 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 91 - C 92 3.53 1.11 0.056 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 92 - C 100 3.77 0.98 0.054 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 97 - H 98 2.05 1.01 0.041 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 97 - C 99 3.44 1.13 0.056 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 99 - C 110 2.62 0.99 0.045 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 110 - C 116 0.64 0.94 0.022 106. BD ( 1) C 92 - C 93 /***. RY*( 1) C 91 0.79 1.96 0.035 106. BD ( 1) C 92 - C 93 /***. RY*( 3) C 91 0.51 1.51 0.025 106. BD ( 1) C 92 - C 93 /***. RY*( 16) C 93 0.61 19.81 0.099 106. BD ( 1) C 92 - C 93 /***. RY*( 1) C 95 0.76 2.06 0.036 106. BD ( 1) C 92 - C 93 /***. RY*( 2) C 95 1.46 2.08 0.050 106. BD ( 1) C 92 - C 93 /***. RY*( 1) C 100 1.50 1.58 0.044 106. BD ( 1) C 92 - C 93 /***. BD*( 1) P 61 - C 91 5.34 0.79 0.059 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 91 - C 92 3.82 1.11 0.058 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 92 - C 100 1.79 0.98 0.037 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 93 - H 94 1.05 1.01 0.029 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 93 - C 95 3.08 1.13 0.053 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 95 - H 96 2.12 1.00 0.041 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 100 - H 101 1.06 1.01 0.029 107. BD ( 1) C 92 - C 100 /***. RY*( 1) C 91 1.48 1.89 0.048 107. BD ( 1) C 92 - C 100 /***. RY*( 1) C 93 1.39 1.95 0.047 107. BD ( 1) C 92 - C 100 /***. RY*( 2) C 102 0.62 1.32 0.026 107. BD ( 1) C 92 - C 100 /***. RY*( 2) C 106 0.53 1.43 0.025 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 91 - C 92 2.65 1.03 0.047 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 91 - C 99 2.80 1.03 0.048 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 92 - C 93 1.85 1.05 0.039 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 93 - C 95 2.83 1.06 0.049 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 100 - H 101 0.70 0.94 0.023 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 100 - C 102 0.79 0.86 0.023 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 100 - C 106 0.88 0.87 0.025 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 102 - H 104 1.16 0.90 0.029 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 106 - H 107 1.16 0.91 0.029 108. BD ( 1) C 93 - H 94 /***. RY*( 1) C 92 1.68 1.81 0.049 108. BD ( 1) C 93 - H 94 /***. RY*( 1) C 95 1.43 1.90 0.047 108. BD ( 1) C 93 - H 94 /***. BD*( 1) C 91 - C 92 4.81 0.94 0.060 108. BD ( 1) C 93 - H 94 /***. BD*( 1) C 92 - C 93 0.77 0.96 0.024 108. BD ( 1) C 93 - H 94 /***. BD*( 1) C 95 - H 96 0.56 0.84 0.019 108. BD ( 1) C 93 - H 94 /***. BD*( 1) C 95 - C 97 3.54 0.97 0.052 109. BD ( 1) C 93 - C 95 /***. RY*( 1) C 92 0.96 1.98 0.039 109. BD ( 1) C 93 - C 95 /***. RY*( 2) C 92 1.16 1.79 0.041 109. BD ( 1) C 93 - C 95 /***. RY*( 1) C 97 0.68 2.03 0.033 109. BD ( 1) C 93 - C 95 /***. RY*( 2) C 97 1.41 1.96 0.047 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 92 - C 93 3.46 1.13 0.056 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 92 - C 100 3.01 0.99 0.049 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 93 - H 94 0.99 1.02 0.028 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 95 - H 96 0.93 1.01 0.027 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 95 - C 97 2.68 1.14 0.050 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 97 - H 98 2.57 1.02 0.046 110. BD ( 2) C 93 - C 95 /***. RY*( 3) C 97 0.86 0.80 0.026 110. BD ( 2) C 93 - C 95 /***. BD*( 2) C 91 - C 92 17.30 0.23 0.057 110. BD ( 2) C 93 - C 95 /***. BD*( 2) C 97 - C 99 14.05 0.23 0.051 111. BD ( 1) C 95 - H 96 /***. RY*( 1) C 93 1.38 1.86 0.045 111. BD ( 1) C 95 - H 96 /***. RY*( 8) C 93 0.58 3.29 0.039 111. BD ( 1) C 95 - H 96 /***. RY*( 1) C 97 1.39 1.86 0.046 111. BD ( 1) C 95 - H 96 /***. RY*( 8) C 97 0.56 3.07 0.037 111. BD ( 1) C 95 - H 96 /***. BD*( 1) C 92 - C 93 4.09 0.96 0.056 111. BD ( 1) C 95 - H 96 /***. BD*( 1) C 93 - H 94 0.57 0.85 0.020 111. BD ( 1) C 95 - H 96 /***. BD*( 1) C 97 - H 98 0.56 0.85 0.019 111. BD ( 1) C 95 - H 96 /***. BD*( 1) C 97 - C 99 4.04 0.96 0.056 112. BD ( 1) C 95 - C 97 /***. RY*( 1) C 93 0.73 2.03 0.035 112. BD ( 1) C 95 - C 97 /***. RY*( 2) C 93 1.36 1.93 0.046 112. BD ( 1) C 95 - C 97 /***. RY*( 1) C 99 0.83 1.93 0.036 112. BD ( 1) C 95 - C 97 /***. RY*( 2) C 99 1.61 1.83 0.049 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 93 - H 94 2.56 1.02 0.046 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 93 - C 95 2.68 1.14 0.050 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 95 - H 96 0.92 1.01 0.027 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 97 - H 98 0.98 1.02 0.028 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 97 - C 99 3.48 1.13 0.056 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 99 - C 110 3.10 0.99 0.050 113. BD ( 1) C 97 - H 98 /***. RY*( 1) C 95 1.44 1.90 0.047 113. BD ( 1) C 97 - H 98 /***. RY*( 1) C 99 1.61 1.76 0.048 113. BD ( 1) C 97 - H 98 /***. BD*( 1) C 91 - C 99 4.86 0.94 0.061 113. BD ( 1) C 97 - H 98 /***. BD*( 1) C 93 - C 95 3.50 0.97 0.052 113. BD ( 1) C 97 - H 98 /***. BD*( 1) C 95 - H 96 0.56 0.84 0.019 113. BD ( 1) C 97 - H 98 /***. BD*( 1) C 97 - C 99 0.79 0.96 0.025 114. BD ( 1) C 97 - C 99 /***. RY*( 1) C 91 0.89 1.96 0.038 114. BD ( 1) C 97 - C 99 /***. RY*( 1) C 95 0.79 2.06 0.036 114. BD ( 1) C 97 - C 99 /***. RY*( 2) C 95 1.44 2.08 0.049 114. BD ( 1) C 97 - C 99 /***. RY*( 18) C 97 0.60 19.38 0.097 114. BD ( 1) C 97 - C 99 /***. RY*( 1) C 110 1.60 1.60 0.046 114. BD ( 1) C 97 - C 99 /***. BD*( 1) P 61 - C 91 5.23 0.80 0.059 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 91 - C 99 3.80 1.10 0.058 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 95 - H 96 2.14 1.00 0.041 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 95 - C 97 3.07 1.13 0.053 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 97 - H 98 1.07 1.01 0.029 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 99 - C 110 1.88 0.99 0.038 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 110 - H 111 1.10 1.02 0.030 115. BD ( 2) C 97 - C 99 /***. RY*( 3) C 95 1.09 0.75 0.028 115. BD ( 2) C 97 - C 99 /***. BD*( 2) C 91 - C 92 12.14 0.22 0.047 115. BD ( 2) C 97 - C 99 /***. BD*( 2) C 93 - C 95 16.17 0.23 0.054 115. BD ( 2) C 97 - C 99 /***. BD*( 1) C 110 - C 112 2.11 0.54 0.033 115. BD ( 2) C 97 - C 99 /***. BD*( 1) C 110 - C 116 1.39 0.54 0.027 116. BD ( 1) C 99 - C 110 /***. RY*( 1) C 91 1.59 1.89 0.049 116. BD ( 1) C 99 - C 110 /***. RY*( 1) C 97 1.40 1.95 0.047 116. BD ( 1) C 99 - C 110 /***. RY*( 2) C 112 0.69 1.35 0.027 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 91 - C 92 2.75 1.04 0.048 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 91 - C 99 2.70 1.03 0.047 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 95 - C 97 2.75 1.06 0.048 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 97 - C 99 1.93 1.05 0.040 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 110 - H 111 0.87 0.95 0.026 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 110 - C 112 0.97 0.87 0.026 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 110 - C 116 0.93 0.87 0.025 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 112 - H 114 1.21 0.91 0.030 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 116 - H 118 1.04 0.90 0.028 117. BD ( 1) C 100 - H 101 /***. RY*( 2) C 92 0.53 1.58 0.026 117. BD ( 1) C 100 - H 101 /***. BD*( 1) P 61 - C 62 0.63 0.61 0.018 117. BD ( 1) C 100 - H 101 /***. BD*( 1) P 61 - C 91 0.50 0.60 0.016 117. BD ( 1) C 100 - H 101 /***. BD*( 1) C 92 - C 93 3.77 0.93 0.053 117. BD ( 1) C 100 - H 101 /***. BD*( 1) C 102 - H 105 2.37 0.77 0.039 117. BD ( 1) C 100 - H 101 /***. BD*( 1) C 106 - H 109 2.45 0.78 0.039 118. BD ( 1) C 100 - C 102 /***. RY*( 2) C 92 0.93 1.69 0.036 118. BD ( 1) C 100 - C 102 /***. RY*( 1) H 101 0.51 1.25 0.023 118. BD ( 1) C 100 - C 102 /***. RY*( 1) C 106 1.02 1.30 0.033 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 91 - C 92 1.80 1.02 0.038 118. BD ( 1) C 100 - C 102 /***. BD*( 2) C 91 - C 92 2.04 0.53 0.033 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 92 - C 100 1.14 0.89 0.029 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 100 - H 101 0.63 0.93 0.022 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 100 - C 106 0.60 0.85 0.020 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 106 - H 108 1.57 0.91 0.034 119. BD ( 1) C 100 - C 106 /***. RY*( 3) C 92 1.30 1.34 0.038 119. BD ( 1) C 100 - C 106 /***. RY*( 1) C 102 1.03 1.25 0.032 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 91 - C 92 2.00 1.02 0.040 119. BD ( 1) C 100 - C 106 /***. BD*( 2) C 91 - C 92 2.24 0.53 0.034 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 92 - C 100 1.20 0.89 0.029 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 100 - H 101 0.73 0.93 0.023 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 100 - C 102 0.62 0.85 0.021 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 102 - H 103 1.68 0.90 0.035 120. BD ( 1) C 102 - H 103 /***. RY*( 1) C 100 0.90 1.40 0.032 120. BD ( 1) C 102 - H 103 /***. RY*( 3) C 100 0.57 1.51 0.026 120. BD ( 1) C 102 - H 103 /***. BD*( 1) C 100 - C 106 2.81 0.76 0.041 121. BD ( 1) C 102 - H 104 /***. RY*( 2) C 100 0.63 1.50 0.028 121. BD ( 1) C 102 - H 104 /***. BD*( 1) C 92 - C 100 3.28 0.80 0.046 122. BD ( 1) C 102 - H 105 /***. RY*( 2) C 100 0.68 1.51 0.029 122. BD ( 1) C 102 - H 105 /***. BD*( 1) C 100 - H 101 2.47 0.84 0.041 123. BD ( 1) C 106 - H 107 /***. BD*( 1) C 92 - C 100 3.22 0.80 0.045 124. BD ( 1) C 106 - H 108 /***. RY*( 1) C 100 0.67 1.39 0.027 124. BD ( 1) C 106 - H 108 /***. BD*( 1) C 100 - C 102 2.93 0.75 0.042 125. BD ( 1) C 106 - H 109 /***. RY*( 2) C 100 0.76 1.50 0.030 125. BD ( 1) C 106 - H 109 /***. BD*( 1) C 100 - H 101 2.41 0.83 0.040 126. BD ( 1) C 110 - H 111 /***. RY*( 2) C 99 0.57 1.64 0.028 126. BD ( 1) C 110 - H 111 /***. BD*( 1) P 61 - C 91 0.58 0.61 0.017 126. BD ( 1) C 110 - H 111 /***. BD*( 1) C 97 - C 99 3.83 0.94 0.054 126. BD ( 1) C 110 - H 111 /***. BD*( 1) C 112 - H 113 2.24 0.79 0.038 126. BD ( 1) C 110 - H 111 /***. BD*( 1) C 116 - H 119 2.39 0.78 0.039 127. BD ( 1) C 110 - C 112 /***. RY*( 3) C 99 1.52 1.38 0.041 127. BD ( 1) C 110 - C 112 /***. RY*( 1) C 116 0.96 1.24 0.031 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 91 - C 99 1.44 1.02 0.034 127. BD ( 1) C 110 - C 112 /***. BD*( 2) C 97 - C 99 2.09 0.54 0.033 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 99 - C 110 1.22 0.90 0.030 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 110 - H 111 0.88 0.93 0.026 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 110 - C 116 0.68 0.85 0.021 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 116 - H 117 1.60 0.90 0.034 128. BD ( 1) C 110 - C 116 /***. RY*( 2) C 99 0.82 1.74 0.034 128. BD ( 1) C 110 - C 116 /***. RY*( 1) H 111 0.77 1.42 0.030 128. BD ( 1) C 110 - C 116 /***. RY*( 1) C 112 1.04 1.26 0.033 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 91 - C 99 2.23 1.02 0.043 128. BD ( 1) C 110 - C 116 /***. BD*( 2) C 97 - C 99 1.34 0.54 0.026 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 99 - C 110 1.31 0.90 0.031 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 110 - H 111 0.84 0.93 0.025 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 110 - C 112 0.68 0.85 0.022 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 112 - H 115 1.61 0.92 0.035 129. BD ( 1) C 112 - H 113 /***. RY*( 2) C 110 0.57 1.47 0.026 129. BD ( 1) C 112 - H 113 /***. BD*( 1) C 110 - H 111 2.84 0.83 0.044 130. BD ( 1) C 112 - H 114 /***. RY*( 2) C 110 0.61 1.47 0.027 130. BD ( 1) C 112 - H 114 /***. BD*( 1) C 99 - C 110 3.29 0.80 0.046 131. BD ( 1) C 112 - H 115 /***. RY*( 1) C 110 0.61 1.42 0.026 131. BD ( 1) C 112 - H 115 /***. BD*( 1) C 110 - C 116 2.97 0.75 0.042 132. BD ( 1) C 116 - H 117 /***. RY*( 1) C 110 0.87 1.42 0.031 132. BD ( 1) C 116 - H 117 /***. RY*( 3) C 110 0.54 1.54 0.026 132. BD ( 1) C 116 - H 117 /***. BD*( 1) C 110 - C 112 2.97 0.76 0.043 133. BD ( 1) C 116 - H 118 /***. BD*( 1) C 99 - C 110 3.44 0.81 0.047 134. BD ( 1) C 116 - H 119 /***. RY*( 2) C 110 0.82 1.48 0.031 134. BD ( 1) C 116 - H 119 /***. BD*( 1) C 110 - H 111 2.45 0.84 0.041 136. CR ( 2) P 2 /197. RY*( 1)Sn 1 1.12 7.60 0.083 136. CR ( 2) P 2 /223. RY*( 1) C 3 0.64 8.38 0.065 136. CR ( 2) P 2 /524. RY*( 1) C 32 0.68 8.44 0.068 136. CR ( 2) P 2 /***. BD*( 1) C 3 - C 4 0.73 7.61 0.067 136. CR ( 2) P 2 /***. BD*( 1) C 3 - C 11 1.19 7.61 0.086 136. CR ( 2) P 2 /***. BD*( 1) C 32 - C 33 1.30 7.61 0.090 136. CR ( 2) P 2 /***. BD*( 1) C 32 - C 40 0.59 7.60 0.060 140. CR ( 1) C 3 /242. RY*( 2) C 4 0.68 10.64 0.076 140. CR ( 1) C 3 /243. RY*( 3) C 4 0.82 10.84 0.084 140. CR ( 1) C 3 /244. RY*( 4) C 4 0.57 11.01 0.071 140. CR ( 1) C 3 /329. RY*( 2) C 11 1.27 10.96 0.106 140. CR ( 1) C 3 /331. RY*( 4) C 11 0.70 10.84 0.078 140. CR ( 1) C 3 /***. BD*( 1) C 4 - C 5 0.95 10.29 0.089 140. CR ( 1) C 3 /***. BD*( 1) C 4 - C 12 1.08 10.15 0.094 140. CR ( 1) C 3 /***. BD*( 1) C 9 - C 11 0.94 10.29 0.088 140. CR ( 1) C 3 /***. BD*( 1) C 11 - C 22 1.19 10.15 0.099 141. CR ( 1) C 4 /224. RY*( 2) C 3 1.36 10.82 0.108 141. CR ( 1) C 4 /260. RY*( 2) C 5 1.23 11.03 0.104 141. CR ( 1) C 4 /348. RY*( 3) C 12 0.68 10.86 0.077 141. CR ( 1) C 4 /351. RY*( 6) C 12 0.51 11.34 0.068 141. CR ( 1) C 4 /***. BD*( 1) P 2 - C 3 1.58 9.93 0.113 141. CR ( 1) C 4 /***. BD*( 1) C 3 - C 11 0.97 10.27 0.090 141. CR ( 1) C 4 /***. BD*( 1) C 5 - C 7 0.89 10.29 0.086 142. CR ( 1) C 5 /241. RY*( 1) C 4 0.87 11.12 0.088 142. CR ( 1) C 5 /243. RY*( 3) C 4 1.24 10.82 0.103 142. CR ( 1) C 5 /283. RY*( 2) C 7 1.25 11.23 0.106 142. CR ( 1) C 5 /***. BD*( 1) C 3 - C 4 1.20 10.26 0.100 142. CR ( 1) C 5 /***. BD*( 1) C 4 - C 12 0.97 10.12 0.089 142. CR ( 1) C 5 /***. BD*( 1) C 7 - C 9 0.86 10.28 0.084 143. CR ( 1) C 7 /260. RY*( 2) C 5 0.68 11.02 0.077 143. CR ( 1) C 7 /262. RY*( 4) C 5 0.66 11.39 0.077 143. CR ( 1) C 7 /306. RY*( 2) C 9 0.73 11.09 0.080 143. CR ( 1) C 7 /308. RY*( 4) C 9 0.80 11.29 0.085 143. CR ( 1) C 7 /***. BD*( 1) C 4 - C 5 1.04 10.28 0.093 143. CR ( 1) C 7 /***. BD*( 1) C 9 - C 11 1.05 10.27 0.093 144. CR ( 1) C 9 /283. RY*( 2) C 7 1.40 11.23 0.112 144. CR ( 1) C 9 /328. RY*( 1) C 11 0.82 11.08 0.085 144. CR ( 1) C 9 /329. RY*( 2) C 11 1.36 10.94 0.109 144. CR ( 1) C 9 /***. BD*( 1) C 3 - C 11 1.19 10.26 0.099 144. CR ( 1) C 9 /***. BD*( 1) C 5 - C 7 0.85 10.27 0.084 144. CR ( 1) C 9 /***. BD*( 1) C 11 - C 22 0.87 10.12 0.085 145. CR ( 1) C 11 /224. RY*( 2) C 3 1.51 10.82 0.114 145. CR ( 1) C 11 /306. RY*( 2) C 9 1.26 11.09 0.105 145. CR ( 1) C 11 /437. RY*( 3) C 22 0.73 10.70 0.079 145. CR ( 1) C 11 /***. BD*( 1) P 2 - C 3 1.71 9.93 0.118 145. CR ( 1) C 11 /***. BD*( 1) C 3 - C 4 0.99 10.27 0.091 145. CR ( 1) C 11 /***. BD*( 1) C 7 - C 9 0.90 10.29 0.086 146. CR ( 1) C 12 /241. RY*( 1) C 4 0.93 11.14 0.091 146. CR ( 1) C 12 /404. RY*( 3) C 18 0.52 10.70 0.067 146. CR ( 1) C 12 /***. BD*( 1) C 3 - C 4 0.77 10.27 0.080 146. CR ( 1) C 12 /***. BD*( 1) C 4 - C 5 0.67 10.29 0.075 147. CR ( 1) C 14 /348. RY*( 3) C 12 0.58 10.86 0.071 148. CR ( 1) C 18 /347. RY*( 2) C 12 0.77 10.76 0.081 149. CR ( 1) C 22 /328. RY*( 1) C 11 0.83 11.10 0.086 149. CR ( 1) C 22 /***. BD*( 1) C 3 - C 11 0.87 10.28 0.085 149. CR ( 1) C 22 /***. BD*( 1) C 9 - C 11 0.60 10.28 0.071 150. CR ( 1) C 24 /436. RY*( 2) C 22 0.83 10.77 0.085 151. CR ( 1) C 28 /436. RY*( 2) C 22 0.76 10.77 0.081 152. CR ( 1) C 32 /544. RY*( 3) C 33 1.56 11.05 0.117 152. CR ( 1) C 32 /630. RY*( 2) C 40 0.99 10.82 0.092 152. CR ( 1) C 32 /632. RY*( 4) C 40 0.66 10.85 0.075 152. CR ( 1) C 32 /***. BD*( 1) C 33 - C 34 0.93 10.29 0.088 152. CR ( 1) C 32 /***. BD*( 1) C 33 - C 41 1.17 10.15 0.098 152. CR ( 1) C 32 /***. BD*( 1) C 38 - C 40 0.91 10.29 0.087 152. CR ( 1) C 32 /***. BD*( 1) C 40 - C 51 1.14 10.15 0.097 153. CR ( 1) C 33 /525. RY*( 2) C 32 1.14 11.02 0.100 153. CR ( 1) C 33 /561. RY*( 2) C 34 1.24 11.04 0.104 153. CR ( 1) C 33 /649. RY*( 3) C 41 0.60 10.90 0.072 153. CR ( 1) C 33 /***. BD*( 1) P 2 - C 32 1.72 9.94 0.119 153. CR ( 1) C 33 /***. BD*( 1) C 32 - C 40 0.97 10.27 0.090 153. CR ( 1) C 33 /***. BD*( 1) C 34 - C 36 0.90 10.29 0.086 154. CR ( 1) C 34 /542. RY*( 1) C 33 0.94 11.15 0.092 154. CR ( 1) C 34 /544. RY*( 3) C 33 1.37 11.03 0.110 154. CR ( 1) C 34 /584. RY*( 2) C 36 1.30 11.23 0.108 154. CR ( 1) C 34 /***. BD*( 1) C 32 - C 33 1.21 10.26 0.100 154. CR ( 1) C 34 /***. BD*( 1) C 33 - C 41 0.90 10.13 0.086 154. CR ( 1) C 34 /***. BD*( 1) C 36 - C 38 0.85 10.28 0.084 155. CR ( 1) C 36 /561. RY*( 2) C 34 0.69 11.03 0.078 155. CR ( 1) C 36 /563. RY*( 4) C 34 0.67 11.35 0.078 155. CR ( 1) C 36 /607. RY*( 2) C 38 0.69 11.08 0.078 155. CR ( 1) C 36 /609. RY*( 4) C 38 0.86 11.31 0.088 155. CR ( 1) C 36 /***. BD*( 1) C 33 - C 34 1.05 10.27 0.093 155. CR ( 1) C 36 /***. BD*( 1) C 38 - C 40 1.05 10.27 0.093 156. CR ( 1) C 38 /584. RY*( 2) C 36 1.36 11.23 0.110 156. CR ( 1) C 38 /629. RY*( 1) C 40 0.73 11.09 0.081 156. CR ( 1) C 38 /630. RY*( 2) C 40 0.92 10.79 0.089 156. CR ( 1) C 38 /631. RY*( 3) C 40 0.82 10.72 0.084 156. CR ( 1) C 38 /***. BD*( 1) C 32 - C 40 1.20 10.25 0.100 156. CR ( 1) C 38 /***. BD*( 1) C 34 - C 36 0.85 10.28 0.084 156. CR ( 1) C 38 /***. BD*( 1) C 40 - C 51 0.87 10.12 0.084 157. CR ( 1) C 40 /525. RY*( 2) C 32 1.29 11.02 0.107 157. CR ( 1) C 40 /607. RY*( 2) C 38 1.29 11.09 0.107 157. CR ( 1) C 40 /738. RY*( 3) C 51 0.86 10.65 0.086 157. CR ( 1) C 40 /***. BD*( 1) P 2 - C 32 1.62 9.94 0.115 157. CR ( 1) C 40 /***. BD*( 1) C 32 - C 33 0.95 10.27 0.089 157. CR ( 1) C 40 /***. BD*( 1) C 36 - C 38 0.92 10.29 0.087 158. CR ( 1) C 41 /542. RY*( 1) C 33 0.86 11.18 0.088 158. CR ( 1) C 41 /672. RY*( 3) C 43 0.60 10.80 0.072 158. CR ( 1) C 41 /***. BD*( 1) C 32 - C 33 0.83 10.29 0.083 158. CR ( 1) C 41 /***. BD*( 1) C 33 - C 34 0.60 10.29 0.071 159. CR ( 1) C 43 /649. RY*( 3) C 41 0.58 10.89 0.071 160. CR ( 1) C 47 /648. RY*( 2) C 41 0.91 10.81 0.088 161. CR ( 1) C 51 /629. RY*( 1) C 40 0.96 11.10 0.092 161. CR ( 1) C 51 /***. BD*( 1) C 32 - C 40 0.86 10.27 0.084 161. CR ( 1) C 51 /***. BD*( 1) C 38 - C 40 0.59 10.28 0.070 162. CR ( 1) C 53 /737. RY*( 2) C 51 0.68 10.79 0.077 163. CR ( 1) C 57 /737. RY*( 2) C 51 0.97 10.80 0.091 164. CR ( 1) P 61 /194. LP*( 2)Sn 1 1.68 75.29 0.356 165. CR ( 2) P 61 /194. LP*( 2)Sn 1 11.96 7.14 0.292 165. CR ( 2) P 61 /198. RY*( 2)Sn 1 1.38 7.71 0.092 165. CR ( 2) P 61 /847. RY*( 1) C 62 0.80 8.50 0.074 165. CR ( 2) P 61 /***. RY*( 1) C 91 0.80 8.47 0.073 165. CR ( 2) P 61 /***. BD*( 1) C 62 - C 63 0.92 7.62 0.075 165. CR ( 2) P 61 /***. BD*( 1) C 62 - C 70 1.11 7.62 0.083 165. CR ( 2) P 61 /***. BD*( 1) C 91 - C 92 0.91 7.62 0.075 165. CR ( 2) P 61 /***. BD*( 1) C 91 - C 99 0.93 7.61 0.076 169. CR ( 1) C 62 /866. RY*( 2) C 63 1.06 10.87 0.096 169. CR ( 1) C 62 /868. RY*( 4) C 63 0.71 10.87 0.079 169. CR ( 1) C 62 /953. RY*( 2) C 70 1.26 11.00 0.105 169. CR ( 1) C 62 /955. RY*( 4) C 70 0.71 10.93 0.079 169. CR ( 1) C 62 /***. BD*( 1) C 63 - C 64 0.93 10.29 0.088 169. CR ( 1) C 62 /***. BD*( 1) C 63 - C 71 1.10 10.16 0.095 169. CR ( 1) C 62 /***. BD*( 1) C 68 - C 70 0.88 10.29 0.085 169. CR ( 1) C 62 /***. BD*( 1) C 70 - C 81 1.18 10.15 0.099 170. CR ( 1) C 63 /848. RY*( 2) C 62 0.56 10.78 0.070 170. CR ( 1) C 63 /849. RY*( 3) C 62 1.05 10.68 0.095 170. CR ( 1) C 63 /884. RY*( 2) C 64 1.27 11.10 0.106 170. CR ( 1) C 63 /972. RY*( 3) C 71 0.74 10.81 0.080 170. CR ( 1) C 63 /***. BD*( 1) P 61 - C 62 1.74 9.96 0.119 170. CR ( 1) C 63 /***. BD*( 1) C 62 - C 70 1.01 10.26 0.092 170. CR ( 1) C 63 /***. BD*( 1) C 64 - C 66 0.90 10.29 0.086 171. CR ( 1) C 64 /865. RY*( 1) C 63 0.67 11.09 0.077 171. CR ( 1) C 64 /866. RY*( 2) C 63 1.24 10.84 0.103 171. CR ( 1) C 64 /867. RY*( 3) C 63 0.67 10.67 0.076 171. CR ( 1) C 64 /907. RY*( 2) C 66 1.33 11.23 0.109 171. CR ( 1) C 64 /***. BD*( 1) C 62 - C 63 1.17 10.25 0.099 171. CR ( 1) C 64 /***. BD*( 1) C 63 - C 71 0.91 10.13 0.087 171. CR ( 1) C 64 /***. BD*( 1) C 66 - C 68 0.85 10.28 0.084 172. CR ( 1) C 66 /884. RY*( 2) C 64 0.72 11.09 0.080 172. CR ( 1) C 66 /886. RY*( 4) C 64 0.77 11.28 0.083 172. CR ( 1) C 66 /930. RY*( 2) C 68 0.77 11.09 0.083 172. CR ( 1) C 66 /932. RY*( 4) C 68 0.66 11.41 0.077 172. CR ( 1) C 66 /***. BD*( 1) C 63 - C 64 1.02 10.28 0.092 172. CR ( 1) C 66 /***. BD*( 1) C 68 - C 70 1.06 10.27 0.094 173. CR ( 1) C 68 /907. RY*( 2) C 66 1.33 11.23 0.109 173. CR ( 1) C 68 /952. RY*( 1) C 70 0.85 11.12 0.087 173. CR ( 1) C 68 /953. RY*( 2) C 70 1.69 10.97 0.122 173. CR ( 1) C 68 /***. BD*( 1) C 62 - C 70 1.17 10.25 0.099 173. CR ( 1) C 68 /***. BD*( 1) C 64 - C 66 0.86 10.27 0.084 173. CR ( 1) C 68 /***. BD*( 1) C 70 - C 81 0.89 10.12 0.086 174. CR ( 1) C 70 /849. RY*( 3) C 62 0.65 10.68 0.075 174. CR ( 1) C 70 /930. RY*( 2) C 68 1.27 11.10 0.106 174. CR ( 1) C 70 /***. RY*( 3) C 81 0.60 10.82 0.072 174. CR ( 1) C 70 /***. BD*( 1) P 61 - C 62 1.75 9.96 0.120 174. CR ( 1) C 70 /***. BD*( 1) C 62 - C 63 0.97 10.27 0.090 174. CR ( 1) C 70 /***. BD*( 1) C 66 - C 68 0.91 10.29 0.087 175. CR ( 1) C 71 /865. RY*( 1) C 63 1.00 11.11 0.094 175. CR ( 1) C 71 /***. BD*( 1) C 62 - C 63 0.83 10.26 0.083 175. CR ( 1) C 71 /***. BD*( 1) C 63 - C 64 0.65 10.28 0.074 176. CR ( 1) C 73 /971. RY*( 2) C 71 0.79 10.79 0.083 176. CR ( 1) C 73 /***. RY*( 1) H 76 0.52 10.45 0.066 177. CR ( 1) C 77 /971. RY*( 2) C 71 0.86 10.79 0.086 178. CR ( 1) C 81 /952. RY*( 1) C 70 0.92 11.14 0.091 178. CR ( 1) C 81 /***. RY*( 3) C 83 0.52 10.67 0.066 178. CR ( 1) C 81 /***. BD*( 1) C 62 - C 70 0.86 10.27 0.085 178. CR ( 1) C 81 /***. BD*( 1) C 68 - C 70 0.60 10.28 0.071 179. CR ( 1) C 83 /***. RY*( 2) C 81 0.98 10.77 0.091 179. CR ( 1) C 83 /***. RY*( 1) H 84 0.54 10.59 0.068 180. CR ( 1) C 87 /***. RY*( 3) C 81 0.68 10.81 0.076 180. CR ( 1) C 87 /***. RY*( 1) H 90 0.58 10.71 0.070 181. CR ( 1) C 91 /***. RY*( 2) C 92 1.04 10.95 0.096 181. CR ( 1) C 91 /***. RY*( 4) C 92 0.67 10.91 0.076 181. CR ( 1) C 91 /***. RY*( 2) C 99 1.45 11.00 0.113 181. CR ( 1) C 91 /***. RY*( 4) C 99 0.52 10.83 0.067 181. CR ( 1) C 91 /***. BD*( 1) C 92 - C 93 0.86 10.30 0.085 181. CR ( 1) C 91 /***. BD*( 1) C 92 - C 100 1.16 10.15 0.098 181. CR ( 1) C 91 /***. BD*( 1) C 97 - C 99 0.89 10.30 0.086 181. CR ( 1) C 91 /***. BD*( 1) C 99 - C 110 1.15 10.16 0.097 182. CR ( 1) C 92 /***. RY*( 4) C 91 0.68 11.26 0.078 182. CR ( 1) C 92 /***. RY*( 2) C 93 1.26 11.08 0.106 182. CR ( 1) C 92 /***. RY*( 3) C 100 0.66 10.85 0.076 182. CR ( 1) C 92 /***. BD*( 1) P 61 - C 91 1.79 9.95 0.122 182. CR ( 1) C 92 /***. BD*( 1) C 91 - C 99 1.00 10.26 0.091 182. CR ( 1) C 92 /***. BD*( 1) C 93 - C 95 0.92 10.29 0.087 183. CR ( 1) C 93 /***. RY*( 1) C 92 0.76 11.11 0.082 183. CR ( 1) C 93 /***. RY*( 2) C 92 1.61 10.92 0.119 183. CR ( 1) C 93 /***. RY*( 2) C 95 1.33 11.23 0.109 183. CR ( 1) C 93 /***. BD*( 1) C 91 - C 92 1.16 10.25 0.098 183. CR ( 1) C 93 /***. BD*( 1) C 92 - C 100 0.86 10.12 0.084 183. CR ( 1) C 93 /***. BD*( 1) C 95 - C 97 0.86 10.28 0.084 184. CR ( 1) C 95 /***. RY*( 2) C 93 0.76 11.07 0.082 184. CR ( 1) C 95 /***. RY*( 4) C 93 0.75 11.39 0.082 184. CR ( 1) C 95 /***. RY*( 2) C 97 0.72 11.10 0.080 184. CR ( 1) C 95 /***. RY*( 4) C 97 0.80 11.27 0.085 184. CR ( 1) C 95 /***. BD*( 1) C 92 - C 93 1.06 10.27 0.094 184. CR ( 1) C 95 /***. BD*( 1) C 97 - C 99 1.04 10.27 0.093 185. CR ( 1) C 97 /***. RY*( 2) C 95 1.34 11.23 0.109 185. CR ( 1) C 97 /***. RY*( 1) C 99 0.83 11.07 0.086 185. CR ( 1) C 97 /***. RY*( 2) C 99 1.24 10.97 0.104 185. CR ( 1) C 97 /***. BD*( 1) C 91 - C 99 1.18 10.25 0.099 185. CR ( 1) C 97 /***. BD*( 1) C 93 - C 95 0.85 10.28 0.084 185. CR ( 1) C 97 /***. BD*( 1) C 99 - C 110 0.88 10.13 0.085 186. CR ( 1) C 99 /***. RY*( 2) C 91 0.62 10.86 0.073 186. CR ( 1) C 99 /***. RY*( 3) C 91 0.96 10.67 0.090 186. CR ( 1) C 99 /***. RY*( 2) C 97 1.27 11.11 0.106 186. CR ( 1) C 99 /***. RY*( 3) C 110 0.75 10.88 0.080 186. CR ( 1) C 99 /***. BD*( 1) P 61 - C 91 1.78 9.95 0.122 186. CR ( 1) C 99 /***. BD*( 1) C 91 - C 92 1.00 10.27 0.091 186. CR ( 1) C 99 /***. BD*( 1) C 95 - C 97 0.91 10.29 0.087 187. CR ( 1) C 100 /***. RY*( 1) C 92 0.97 11.13 0.093 187. CR ( 1) C 100 /***. BD*( 1) C 91 - C 92 0.87 10.27 0.085 187. CR ( 1) C 100 /***. BD*( 1) C 92 - C 93 0.59 10.28 0.070 188. CR ( 1) C 102 /***. RY*( 2) C 100 0.63 10.83 0.074 188. CR ( 1) C 102 /***. RY*( 1) H 103 0.55 10.62 0.068 189. CR ( 1) C 106 /***. RY*( 2) C 100 0.92 10.82 0.089 190. CR ( 1) C 110 /***. RY*( 1) C 99 0.90 11.08 0.089 190. CR ( 1) C 110 /***. BD*( 1) C 91 - C 99 0.87 10.26 0.085 190. CR ( 1) C 110 /***. BD*( 1) C 97 - C 99 0.61 10.28 0.071 191. CR ( 1) C 112 /***. RY*( 2) C 110 0.87 10.79 0.087 191. CR ( 1) C 112 /***. RY*( 1) H 115 0.54 10.46 0.067 192. CR ( 1) C 116 /***. RY*( 2) C 110 0.71 10.80 0.078 193. LP ( 1)Sn 1 /198. RY*( 2)Sn 1 0.65 0.87 0.022 193. LP ( 1)Sn 1 /200. RY*( 4)Sn 1 1.24 11.66 0.109 193. LP ( 1)Sn 1 /825. RY*( 1) P 61 0.74 1.63 0.032 193. LP ( 1)Sn 1 /827. RY*( 3) P 61 0.58 0.99 0.022 193. LP ( 1)Sn 1 /***. BD*( 1) P 2 - C 32 0.95 0.46 0.019 193. LP ( 1)Sn 1 /***. BD*( 1) C 41 - H 42 2.51 0.65 0.036 193. LP ( 1)Sn 1 /***. BD*( 1) P 61 - C 91 10.39 0.46 0.062 193. LP ( 1)Sn 1 /***. BD*( 1) C 87 - H 90 0.52 0.66 0.017 194. LP*( 2)Sn 1 /198. RY*( 2)Sn 1 8.55 0.57 0.139 194. LP*( 2)Sn 1 /199. RY*( 3)Sn 1 7.20 0.73 0.144 194. LP*( 2)Sn 1 /200. RY*( 4)Sn 1 13.62 11.37 0.782 194. LP*( 2)Sn 1 /203. RY*( 3) P 2 2.59 1.02 0.102 194. LP*( 2)Sn 1 /207. RY*( 7) P 2 1.04 1.11 0.068 194. LP*( 2)Sn 1 /825. RY*( 1) P 61 5.40 1.34 0.167 194. LP*( 2)Sn 1 /827. RY*( 3) P 61 2.62 0.69 0.084 194. LP*( 2)Sn 1 /829. RY*( 5) P 61 6.21 1.52 0.193 194. LP*( 2)Sn 1 /830. RY*( 6) P 61 0.82 0.69 0.047 194. LP*( 2)Sn 1 /832. RY*( 8) P 61 0.88 1.20 0.065 194. LP*( 2)Sn 1 /848. RY*( 2) C 62 2.04 0.99 0.089 194. LP*( 2)Sn 1 /***. RY*( 1) H 82 0.82 0.78 0.050 194. LP*( 2)Sn 1 /***. RY*( 2) C 91 0.93 1.07 0.062 194. LP*( 2)Sn 1 /***. RY*( 1) H 101 1.07 0.71 0.055 194. LP*( 2)Sn 1 /***. RY*( 1) H 108 0.59 0.62 0.038 194. LP*( 2)Sn 1 /***. BD*( 1)Sn 1 - P 2 11.23 0.10 0.065 194. LP*( 2)Sn 1 /***. BD*( 1) P 2 - C 3 0.66 0.15 0.019 194. LP*( 2)Sn 1 /***. BD*( 1) P 2 - C 32 1.23 0.16 0.026 194. LP*( 2)Sn 1 /***. BD*( 1) C 28 - H 29 0.77 0.36 0.033 194. LP*( 2)Sn 1 /***. BD*( 1) P 61 - C 62 1.52 0.18 0.030 194. LP*( 2)Sn 1 /***. BD*( 1) P 61 - C 91 12.56 0.17 0.081 195. LP ( 1) P 2 /194. LP*( 2)Sn 1 0.95 0.37 0.018 195. LP ( 1) P 2 /197. RY*( 1)Sn 1 0.83 0.86 0.025 195. LP ( 1) P 2 /***. BD*( 1)Sn 1 - P 2 0.54 0.47 0.014 195. LP ( 1) P 2 /***. BD*( 1)Sn 1 - P 61 0.52 0.31 0.011 195. LP ( 1) P 2 /***. BD*( 1) C 3 - C 11 5.01 0.86 0.060 195. LP ( 1) P 2 /***. BD*( 1) C 12 - H 13 1.30 0.75 0.029 195. LP ( 1) P 2 /***. BD*( 1) C 32 - C 33 2.80 0.86 0.045 195. LP ( 1) P 2 /***. BD*( 2) C 32 - C 33 2.37 0.37 0.028 195. LP ( 1) P 2 /***. BD*( 1) C 51 - H 52 0.65 0.77 0.020 195. LP ( 1) P 2 /***. BD*( 1) P 61 - C 62 0.60 0.54 0.016 196. LP ( 1) P 61 /194. LP*( 2)Sn 1 153.39 0.38 0.215 196. LP ( 1) P 61 /197. RY*( 1)Sn 1 0.84 0.87 0.027 196. LP ( 1) P 61 /198. RY*( 2)Sn 1 2.70 0.95 0.050 196. LP ( 1) P 61 /199. RY*( 3)Sn 1 5.68 1.10 0.079 196. LP ( 1) P 61 /200. RY*( 4)Sn 1 15.79 11.74 0.429 196. LP ( 1) P 61 /201. RY*( 1) P 2 0.93 1.10 0.032 196. LP ( 1) P 61 /202. RY*( 2) P 2 0.57 1.17 0.026 196. LP ( 1) P 61 /203. RY*( 3) P 2 4.13 1.40 0.076 196. LP ( 1) P 61 /207. RY*( 7) P 2 1.58 1.49 0.048 196. LP ( 1) P 61 /825. RY*( 1) P 61 4.55 1.72 0.088 196. LP ( 1) P 61 /827. RY*( 3) P 61 2.05 1.07 0.047 196. LP ( 1) P 61 /829. RY*( 5) P 61 4.47 1.90 0.092 196. LP ( 1) P 61 /832. RY*( 8) P 61 0.54 1.57 0.029 196. LP ( 1) P 61 /988. RY*( 1) H 72 0.60 1.11 0.026 196. LP ( 1) P 61 /***. RY*( 1) H 108 0.57 1.00 0.024 196. LP ( 1) P 61 /***. BD*( 1)Sn 1 - P 2 6.87 0.48 0.057 196. LP ( 1) P 61 /***. BD*( 1)Sn 1 - P 61 4.69 0.32 0.037 196. LP ( 1) P 61 /***. BD*( 1) P 61 - C 91 1.37 0.54 0.026 196. LP ( 1) P 61 /***. BD*( 1) C 62 - C 63 1.23 0.86 0.032 196. LP ( 1) P 61 /***. BD*( 1) C 62 - C 70 0.91 0.86 0.027 196. LP ( 1) P 61 /***. BD*( 2) C 62 - C 70 2.19 0.37 0.025 196. LP ( 1) P 61 /***. BD*( 1) C 91 - C 99 3.33 0.85 0.053 ***. BD*( 1)Sn 1 - P 61 /194. LP*( 2)Sn 1 11.75 0.06 0.046 ***. BD*( 1)Sn 1 - P 61 /200. RY*( 4)Sn 1 0.70 11.42 0.348 ***. BD*( 1)Sn 1 - P 61 /***. BD*( 1)Sn 1 - P 2 0.57 0.16 0.032 ***. BD*( 1)Sn 1 - P 61 /***. BD*( 1) C 41 - H 42 1.25 0.42 0.073 ***. BD*( 1)Sn 1 - P 61 /***. BD*( 2) C 62 - C 70 0.68 0.05 0.010 ***. BD*( 1)Sn 1 - P 61 /***. BD*( 2) C 91 - C 92 2.26 0.05 0.019 ***. BD*( 2) C 3 - C 11 /307. RY*( 3) C 9 0.54 0.55 0.035 ***. BD*( 2) C 3 - C 11 /330. RY*( 3) C 11 1.14 0.82 0.062 ***. BD*( 2) C 3 - C 11 /***. BD*( 1)Sn 1 - P 2 0.59 0.10 0.015 ***. BD*( 2) C 3 - C 11 /***. BD*( 1) P 2 - C 32 1.10 0.16 0.025 ***. BD*( 2) C 3 - C 11 /***. BD*( 1) C 22 - C 24 1.43 0.32 0.042 ***. BD*( 2) C 3 - C 11 /***. BD*( 1) C 22 - C 28 1.19 0.31 0.038 ***. BD*( 2) C 4 - C 5 /261. RY*( 3) C 5 1.65 0.72 0.075 ***. BD*( 2) C 4 - C 5 /***. BD*( 1) C 12 - C 14 1.55 0.30 0.046 ***. BD*( 2) C 4 - C 5 /***. BD*( 1) C 12 - C 18 0.60 0.31 0.029 ***. BD*( 2) C 7 - C 9 /284. RY*( 3) C 7 2.26 0.53 0.075 ***. BD*( 2) C 7 - C 9 /307. RY*( 3) C 9 1.76 0.55 0.067 ***. BD*( 2) C 32 - C 33 /527. RY*( 4) C 32 0.54 1.30 0.053 ***. BD*( 2) C 32 - C 33 /543. RY*( 2) C 33 1.53 0.76 0.068 ***. BD*( 2) C 32 - C 33 /***. BD*( 1) P 2 - C 3 1.75 0.15 0.031 ***. BD*( 2) C 32 - C 33 /***. BD*( 1) C 41 - C 43 1.79 0.32 0.046 ***. BD*( 2) C 32 - C 33 /***. BD*( 1) C 41 - C 47 0.76 0.31 0.030 ***. BD*( 2) C 34 - C 36 /562. RY*( 3) C 34 1.28 0.72 0.065 ***. BD*( 2) C 34 - C 36 /585. RY*( 3) C 36 2.45 0.51 0.076 ***. BD*( 2) C 38 - C 40 /608. RY*( 3) C 38 2.26 0.56 0.078 ***. BD*( 2) C 38 - C 40 /***. BD*( 1) C 51 - C 53 1.42 0.31 0.045 ***. BD*( 2) C 38 - C 40 /***. BD*( 1) C 51 - C 57 1.22 0.31 0.041 ***. BD*( 1) P 61 - C 91 /198. RY*( 2)Sn 1 0.70 0.40 0.065 ***. BD*( 1) P 61 - C 91 /825. RY*( 1) P 61 0.67 1.17 0.105 ***. BD*( 1) P 61 - C 91 /826. RY*( 2) P 61 2.18 0.68 0.146 ***. BD*( 1) P 61 - C 91 /***. BD*( 1) C 92 - C 93 0.51 0.33 0.045 ***. BD*( 1) P 61 - C 91 /***. BD*( 1) C 92 - C 100 0.85 0.19 0.043 ***. BD*( 1) P 61 - C 91 /***. BD*( 1) C 99 - C 110 0.80 0.19 0.042 ***. BD*( 2) C 62 - C 70 /848. RY*( 2) C 62 0.68 1.00 0.052 ***. BD*( 2) C 62 - C 70 /931. RY*( 3) C 68 0.60 0.58 0.037 ***. BD*( 2) C 62 - C 70 /954. RY*( 3) C 70 1.45 0.74 0.065 ***. BD*( 2) C 62 - C 70 /***. BD*( 1) P 61 - C 91 1.96 0.18 0.033 ***. BD*( 2) C 62 - C 70 /***. BD*( 1) C 81 - C 83 1.16 0.31 0.037 ***. BD*( 2) C 62 - C 70 /***. BD*( 1) C 81 - C 87 1.59 0.31 0.044 ***. BD*( 2) C 63 - C 64 /885. RY*( 3) C 64 2.08 0.57 0.076 ***. BD*( 2) C 63 - C 64 /***. BD*( 1) C 71 - C 73 1.47 0.31 0.046 ***. BD*( 2) C 63 - C 64 /***. BD*( 1) C 71 - C 77 1.15 0.31 0.041 ***. BD*( 2) C 66 - C 68 /908. RY*( 3) C 66 2.38 0.52 0.077 ***. BD*( 2) C 66 - C 68 /931. RY*( 3) C 68 1.60 0.57 0.066 ***. BD*( 2) C 91 - C 92 /***. RY*( 3) C 92 1.10 0.81 0.059 ***. BD*( 2) C 91 - C 92 /***. RY*( 3) C 93 0.56 0.54 0.035 ***. BD*( 2) C 91 - C 92 /***. BD*( 1) P 61 - C 62 1.43 0.18 0.030 ***. BD*( 2) C 91 - C 92 /***. BD*( 1) C 100 - C 102 1.40 0.32 0.041 ***. BD*( 2) C 91 - C 92 /***. BD*( 1) C 100 - C 106 1.25 0.32 0.039 ***. BD*( 2) C 93 - C 95 /***. RY*( 3) C 93 1.91 0.54 0.070 ***. BD*( 2) C 93 - C 95 /***. RY*( 3) C 95 2.36 0.52 0.077 ***. BD*( 2) C 97 - C 99 /***. RY*( 3) C 97 2.18 0.57 0.077 ***. BD*( 2) C 97 - C 99 /***. BD*( 1) C 110 - C 112 1.49 0.31 0.046 ***. BD*( 2) C 97 - C 99 /***. BD*( 1) C 110 - C 116 1.16 0.31 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C48H68P2Sn) 1. BD ( 1)Sn 1 - P 2 1.88564 -0.28866 1455(v),1517(v),1487(v) 194(g),1453(v),1499(r) 828(v),754(r),226(v),1452(g) 525(v),825(v),1485(v) 2. BD ( 1)Sn 1 - P 61 1.85399 -0.17867 1552(v),1519(v),1499(r) 194(g),1520(v),1542(r) 1551(v),1521(v),1533(r) 988(r),1553(v),1565(r) 1378(r),1452(v),1077(r) 1574(r) 3. BD ( 1) P 2 - C 3 1.95249 -0.46920 1456(v),1465(v),241(v) 328(v),1486(v),1454(g) 1485(v),1453(g),1452(g) 526(v),1450(v) 4. BD ( 1) P 2 - C 32 1.95610 -0.48106 1496(v),1488(v),542(v) 629(v),1453(v),1485(g) 1487(g),1455(v),223(v) 225(v),1451(g) 5. BD ( 1) C 3 - C 4 1.96753 -0.60674 1466(v),1456(g),1454(g) 1458(g),1459(v),328(v) 1469(v),1451(g),346(v) 264(v),259(v),329(v),330(v) 6. BD ( 1) C 3 - C 11 1.97039 -0.61136 1465(g),1458(v),1453(g) 1466(g),1464(v),241(v) 1451(g),435(v),243(v) 1478(v),305(v) 7. BD ( 2) C 3 - C 11 1.65326 -0.21255 1457(v),1463(v),1477(v) 1478(v),307(v),1452(v) 201(v),242(v),194(r) 8. BD ( 1) C 4 - C 5 1.96791 -0.60930 1451(v),1453(g),1460(g) 1461(v),1458(g),283(v) 346(v),1459(g),1467(v) 282(v),223(v),224(v),274(g) 9. BD ( 2) C 4 - C 5 1.65567 -0.21071 1463(v),1455(v),1468(v) 284(v),1467(v),1469(v) 10. BD ( 1) C 4 - C 12 1.96661 -0.53813 1454(v),1453(g),1460(v) 1456(g),259(v),1471(v) 223(v),370(v),1468(g) 1474(v),1469(g),1467(g) 11. BD ( 1) C 5 - H 6 1.97689 -0.44551 1453(v),1462(v),241(v) 282(v),1456(g),1461(v) 12. BD ( 1) C 5 - C 7 1.97689 -0.61564 1456(g),1458(v),1462(g) 1464(v),306(v),243(v) 1459(g),1461(g),241(v) 305(v),242(v) 13. BD ( 1) C 7 - H 8 1.97957 -0.44895 1465(v),1456(v),259(v) 305(v),266(v),1459(v) 1464(v) 14. BD ( 1) C 7 - C 9 1.97723 -0.61799 1465(g),1466(v),1460(g) 1459(v),329(v),260(v) 1464(g),1461(g),328(v) 259(v) 15. BD ( 2) C 7 - C 9 1.66801 -0.21421 1455(v),1457(v),261(v) 16. BD ( 1) C 9 - H 10 1.97703 -0.44588 1454(v),1460(v),328(v) 282(v),1465(g),1461(v) 17. BD ( 1) C 9 - C 11 1.96640 -0.60587 1451(v),1454(g),1462(g) 1461(v),1466(g),435(v) 283(v),1476(v),223(v) 1464(g),282(v),320(g) 18. BD ( 1) C 11 - C 22 1.96659 -0.53668 1454(g),1453(v),1462(v) 1465(g),223(v),305(v) 1480(v),1483(v),1477(g) 1478(g),1476(g),459(v) 19. BD ( 1) C 12 - H 13 1.95430 -0.41607 1456(v),1475(v),1470(v) 1457(v),243(v),1451(r) 20. BD ( 1) C 12 - C 14 1.96627 -0.52635 1457(v),1473(v),1458(g) 402(v),242(v),1467(g) 1469(g),243(v),1453(v) 1456(v) 21. BD ( 1) C 12 - C 18 1.97657 -0.53291 1453(v),1472(v),1458(g) 369(v),242(v),1468(g) 1467(g),364(v),1457(v) 22. BD ( 1) C 14 - H 15 1.98845 -0.43255 1467(v),346(v) 23. BD ( 1) C 14 - H 16 1.98451 -0.43437 1458(v),347(v) 24. BD ( 1) C 14 - H 17 1.97789 -0.43564 1469(v),1450(r) 25. BD ( 1) C 18 - H 19 1.98709 -0.43361 1468(v),346(v),348(v) 26. BD ( 1) C 18 - H 20 1.98558 -0.43292 1458(v) 27. BD ( 1) C 18 - H 21 1.98849 -0.43613 1467(v),347(v) 28. BD ( 1) C 22 - H 23 1.95962 -0.42258 1465(v),1484(v),1479(v) 194(r),329(v) 29. BD ( 1) C 22 - C 24 1.96872 -0.52317 1455(v),1482(v),1454(v) 330(v),1466(g),1476(g) 491(v),1478(g),453(v) 30. BD ( 1) C 22 - C 28 1.97154 -0.52615 1455(v),1454(v),1481(v) 1466(g),458(v),329(v) 1476(g),1477(g),453(v) 31. BD ( 1) C 24 - H 25 1.98743 -0.42695 1476(v),436(v) 32. BD ( 1) C 24 - H 26 1.98519 -0.42544 1466(v),436(v) 33. BD ( 1) C 24 - H 27 1.98671 -0.42496 1478(v),435(v) 34. BD ( 1) C 28 - H 29 1.98355 -0.43200 1477(v),435(v),194(r) 35. BD ( 1) C 28 - H 30 1.98561 -0.43147 1466(v) 36. BD ( 1) C 28 - H 31 1.98826 -0.43408 1476(v),436(v) 37. BD ( 1) C 32 - C 33 1.96930 -0.61311 1498(v),1488(g),1487(g) 1489(g),1490(v),629(v) 1452(g),1501(v),647(v) 631(v),565(v),558(g),560(v) 38. BD ( 2) C 32 - C 33 1.65311 -0.21260 1497(v),1492(v),1500(v) 1451(v),1501(v),562(v) 631(v) 39. BD ( 1) C 32 - C 40 1.96816 -0.60805 1489(v),1496(g),1485(g) 1498(g),1495(v),542(v) 1452(g),544(v),1449(v) 736(v),1510(v) 40. BD ( 1) C 33 - C 34 1.96396 -0.60821 1452(v),1485(g),1491(g) 1493(v),1489(g),584(v) 647(v),1499(v),1490(g) 524(v),583(v),525(v),576(g) 41. BD ( 1) C 33 - C 41 1.96610 -0.54697 1485(g),1487(v),1491(v) 1488(g),524(v),560(v) 1503(v),1500(g),1499(g) 1501(g),1506(v),671(v) 42. BD ( 1) C 34 - H 35 1.97691 -0.44741 1485(v),1494(v),542(v) 583(v),1488(g),1493(v) 43. BD ( 1) C 34 - C 36 1.97664 -0.61768 1488(g),1489(v),1494(g) 1495(v),544(v),607(v) 1490(g),1493(g),542(v) 606(v) 44. BD ( 2) C 34 - C 36 1.66790 -0.21422 1486(v),1497(v),608(v) 45. BD ( 1) C 36 - H 37 1.97923 -0.44936 1488(v),1496(v),560(v) 606(v),567(v),1490(v) 1495(v) 46. BD ( 1) C 36 - C 38 1.97697 -0.61759 1496(g),1498(v),1491(g) 1490(v),561(v),630(v) 1495(g),1493(g),629(v) 560(v),631(v) 47. BD ( 1) C 38 - H 39 1.97639 -0.44545 1487(v),1491(v),629(v) 583(v),1496(g),1493(v) 48. BD ( 1) C 38 - C 40 1.96640 -0.60736 1452(v),1487(g),1494(g) 1493(v),1498(g),736(v) 584(v),1495(g),1508(v) 524(v),583(v),622(g),525(v) 49. BD ( 2) C 38 - C 40 1.65220 -0.20993 1492(v),1486(v),1509(v) 1510(v),585(v) 50. BD ( 1) C 40 - C 51 1.96624 -0.53328 1485(v),1494(v),1487(g) 1496(g),524(v),606(v) 1512(v),1515(v),1509(g) 1510(g),1508(g),760(v) 793(v) 51. BD ( 1) C 41 - H 42 1.93769 -0.43244 1450(r),1488(v),1507(v) 1502(v),1449(r),200(r) 544(v),1452(r) 52. BD ( 1) C 41 - C 43 1.96735 -0.53579 1486(v),1505(v),1489(g) 543(v),1499(g),703(v) 1485(v),1501(g) 53. BD ( 1) C 41 - C 47 1.97540 -0.53886 1485(v),1504(v),1489(g) 1486(v),670(v),1499(g) 1500(g),543(v),544(v),665(v) 54. BD ( 1) C 43 - H 44 1.98465 -0.43408 1499(v) 55. BD ( 1) C 43 - H 45 1.98328 -0.43768 1489(v) 56. BD ( 1) C 43 - H 46 1.98442 -0.43334 1501(v),649(v) 57. BD ( 1) C 47 - H 48 1.98689 -0.43994 1500(v),647(v),649(v) 58. BD ( 1) C 47 - H 49 1.98468 -0.43983 1489(v) 59. BD ( 1) C 47 - H 50 1.98697 -0.44198 1499(v),648(v) 60. BD ( 1) C 51 - H 52 1.95712 -0.41481 1496(v),1516(v),1511(v) 1449(r) 61. BD ( 1) C 51 - C 53 1.96962 -0.52128 1497(v),1487(v),1514(v) 631(v),1498(g),792(v) 1508(g),1510(g) 62. BD ( 1) C 51 - C 57 1.97135 -0.52389 1487(v),1497(v),1513(v) 1498(g),630(v),759(v),754(v) 1508(g),1509(g) 63. BD ( 1) C 53 - H 54 1.98759 -0.42522 1508(v),737(v) 64. BD ( 1) C 53 - H 55 1.98519 -0.42312 1498(v),737(v) 65. BD ( 1) C 53 - H 56 1.98653 -0.42333 1510(v),736(v) 66. BD ( 1) C 57 - H 58 1.98739 -0.42713 1509(v),736(v) 67. BD ( 1) C 57 - H 59 1.98572 -0.42784 1498(v) 68. BD ( 1) C 57 - H 60 1.98804 -0.43091 1508(v),737(v) 69. BD ( 1) P 61 - C 62 1.95609 -0.50519 1522(v),194(v),1531(v) 865(v),952(v),1520(g) 1519(g),1149(v),1551(v) 1552(v),198(v) 70. BD ( 1) P 61 - C 91 1.95545 -0.51170 1562(v),1554(v),194(v) 1166(v),1253(v),1553(g) 1551(g),1521(v),848(v) 1520(v),1517(g) 71. BD ( 1) C 62 - C 63 1.96812 -0.61593 1532(v),1520(g),1522(g) 1524(g),1525(v),1517(g) 952(v),953(v),970(v),1535(v) 883(v) 72. BD ( 1) C 62 - C 70 1.96829 -0.61737 1524(v),1519(g),1531(g) 1532(g),1530(v),1517(g) 865(v),1543(v),1059(v) 866(v),929(v),867(v) 73. BD ( 2) C 62 - C 70 1.65662 -0.21977 1523(v),1529(v),1518(v) 1544(v),1543(v),931(v) 826(v),867(v) 74. BD ( 1) C 63 - C 64 1.96677 -0.61533 1517(v),1519(g),1526(g) 1527(v),1524(g),970(v) 907(v),1525(g),847(v) 1533(v),906(v),896(g) 75. BD ( 2) C 63 - C 64 1.64697 -0.21703 1529(v),1521(v),1534(v) 1535(v),908(v) 76. BD ( 1) C 63 - C 71 1.96625 -0.54264 1520(v),1519(g),1526(v) 1522(g),847(v),883(v) 1537(v),1540(v),1535(g) 1534(g),1533(g),994(v) 1027(v) 77. BD ( 1) C 64 - H 65 1.97692 -0.45188 1519(v),1528(v),865(v) 906(v),1522(g),1527(v) 78. BD ( 1) C 64 - C 66 1.97707 -0.62349 1522(g),1524(v),1528(g) 1530(v),930(v),866(v),865(v) 1525(g),1527(g),929(v) 79. BD ( 1) C 66 - H 67 1.97952 -0.45559 1531(v),1522(v),883(v) 929(v),1530(v),936(v) 1525(v),890(v) 80. BD ( 1) C 66 - C 68 1.97719 -0.62456 1531(g),1532(v),1526(g) 1525(v),953(v),884(v) 1530(g),1527(g),952(v) 883(v) 81. BD ( 2) C 66 - C 68 1.66174 -0.22072 1521(v),1523(v),885(v) 82. BD ( 1) C 68 - H 69 1.97682 -0.45271 1520(v),1526(v),952(v) 906(v),1531(g),1527(v) 83. BD ( 1) C 68 - C 70 1.96639 -0.61467 1517(v),1520(g),1528(g) 1527(v),1532(g),907(v) 1059(v),1542(v),1530(g) 847(v),906(v),943(g) 84. BD ( 1) C 70 - C 81 1.96674 -0.54621 1528(v),1519(v),1520(g) 1531(g),847(v),929(v) 1549(v),1546(v),1544(g) 1543(g),1542(g) 85. BD ( 1) C 71 - H 72 1.95718 -0.41917 1522(v),1541(v),1536(v) 1450(r),1517(r) 86. BD ( 1) C 71 - C 73 1.96817 -0.52611 1523(v),1539(v),867(v) 1519(v),1524(g),1026(v) 1533(g),1535(g) 87. BD ( 1) C 71 - C 77 1.97177 -0.53017 1519(v),1523(v),1538(v) 1524(g),866(v),993(v),988(v) 1533(g),1534(g) 88. BD ( 1) C 73 - H 74 1.98753 -0.42985 1533(v) 89. BD ( 1) C 73 - H 75 1.98505 -0.42785 1524(v),971(v) 90. BD ( 1) C 73 - H 76 1.98653 -0.42906 1535(v),970(v) 91. BD ( 1) C 77 - H 78 1.98788 -0.43188 1534(v),970(v) 92. BD ( 1) C 77 - H 79 1.98509 -0.43271 1524(v) 93. BD ( 1) C 77 - H 80 1.98773 -0.43560 1533(v),971(v) 94. BD ( 1) C 81 - H 82 1.96172 -0.42898 1531(v),1547(v),1548(v) 953(v),1517(r) 95. BD ( 1) C 81 - C 83 1.97213 -0.53527 1520(v),1521(v),1550(v) 1532(g),1115(v),1542(g) 1544(g),953(v),1077(v) 954(v) 96. BD ( 1) C 81 - C 87 1.96899 -0.53421 1521(v),1545(v),1520(v) 954(v),1532(g),1082(v) 1542(g),1543(g) 97. BD ( 1) C 83 - H 84 1.98648 -0.44231 1544(v),1059(v) 98. BD ( 1) C 83 - H 85 1.98511 -0.43856 1532(v) 99. BD ( 1) C 83 - H 86 1.98825 -0.44112 1542(v),1060(v) 100. BD ( 1) C 87 - H 88 1.98747 -0.43846 1542(v),1061(v) 101. BD ( 1) C 87 - H 89 1.98497 -0.43742 1532(v),1060(v) 102. BD ( 1) C 87 - H 90 1.98089 -0.43817 1543(v),1061(v),1449(r) 1059(v) 103. BD ( 1) C 91 - C 92 1.96873 -0.61834 1564(v),1553(g),1554(g) 1555(g),1556(v),1518(g) 1253(v),1271(v),1254(v) 1184(v) 104. BD ( 2) C 91 - C 92 1.65405 -0.21919 1563(v),1558(v),1566(v) 1517(v),1450(v),1567(v) 1186(v),1255(v),826(v) 105. BD ( 1) C 91 - C 99 1.96884 -0.61735 1555(v),1551(g),1562(g) 1564(g),1561(v),1518(g) 1166(v),1167(v),1360(v) 1576(v),1230(v) 106. BD ( 1) C 92 - C 93 1.96547 -0.61249 1518(v),1551(g),1557(g) 1559(v),1555(g),1271(v) 1208(v),1565(v),1556(g) 1148(v),1207(v),1199(g) 1150(v) 107. BD ( 1) C 92 - C 100 1.96631 -0.54093 1557(v),1553(v),1551(g) 1554(g),1148(v),1184(v) 1569(v),1571(v),1567(g) 1566(g),1565(g),1295(v) 1328(v) 108. BD ( 1) C 93 - H 94 1.97634 -0.45087 1551(v),1560(v),1166(v) 1207(v),1554(g),1559(v) 109. BD ( 1) C 93 - C 95 1.97724 -0.62378 1554(g),1555(v),1560(g) 1561(v),1231(v),1167(v) 1556(g),1166(v),1559(g) 1230(v) 110. BD ( 2) C 93 - C 95 1.65915 -0.21945 1552(v),1563(v),1232(v) 111. BD ( 1) C 95 - H 96 1.97942 -0.45477 1554(v),1562(v),1230(v) 1184(v),1191(v),1556(v) 1561(v),1237(v) 112. BD ( 1) C 95 - C 97 1.97710 -0.62351 1562(g),1564(v),1557(g) 1556(v),1254(v),1185(v) 1561(g),1559(g),1253(v) 1184(v) 113. BD ( 1) C 97 - H 98 1.97628 -0.45143 1553(v),1557(v),1253(v) 1207(v),1562(g),1559(v) 114. BD ( 1) C 97 - C 99 1.96522 -0.61389 1518(v),1553(g),1560(g) 1559(v),1564(g),1360(v) 1208(v),1574(v),1561(g) 1148(v),1207(v),1247(g) 115. BD ( 2) C 97 - C 99 1.65210 -0.21693 1558(v),1552(v),1575(v) 1576(v),1209(v) 116. BD ( 1) C 99 - C 110 1.96635 -0.54377 1560(v),1551(v),1553(g) 1562(g),1148(v),1230(v) 1578(v),1581(v),1575(g) 1576(g),1574(g),1384(v) 117. BD ( 1) C 100 - H 101 1.96189 -0.41859 1554(v),1573(v),1570(v) 1517(r),1167(v),1518(r) 118. BD ( 1) C 100 - C 102 1.97000 -0.52690 1552(v),1551(v),1572(v) 1555(g),1327(v),1167(v) 1565(g),1567(g),1289(v) 119. BD ( 1) C 100 - C 106 1.96903 -0.52376 1552(v),1551(v),1568(v) 1168(v),1555(g),1294(v) 1565(g),1566(g) 120. BD ( 1) C 102 - H 103 1.98662 -0.43655 1567(v),1271(v),1273(v) 121. BD ( 1) C 102 - H 104 1.98465 -0.43296 1555(v),1272(v) 122. BD ( 1) C 102 - H 105 1.98761 -0.43430 1565(v),1272(v) 123. BD ( 1) C 106 - H 107 1.98408 -0.42975 1555(v) 124. BD ( 1) C 106 - H 108 1.98542 -0.42612 1566(v),1271(v) 125. BD ( 1) C 106 - H 109 1.98787 -0.43091 1565(v),1272(v) 126. BD ( 1) C 110 - H 111 1.96050 -0.42648 1562(v),1582(v),1577(v) 1518(r),1254(v) 127. BD ( 1) C 110 - C 112 1.96828 -0.52628 1563(v),1580(v),1255(v) 1553(v),1564(g),1416(v) 1574(g),1576(g) 128. BD ( 1) C 110 - C 116 1.97082 -0.52910 1553(v),1579(v),1563(v) 1564(g),1383(v),1574(g) 1254(v),1378(v),1575(g) 129. BD ( 1) C 112 - H 113 1.98701 -0.43004 1574(v),1361(v) 130. BD ( 1) C 112 - H 114 1.98463 -0.42961 1564(v),1361(v) 131. BD ( 1) C 112 - H 115 1.98706 -0.43075 1576(v),1360(v) 132. BD ( 1) C 116 - H 117 1.98709 -0.43470 1575(v),1360(v),1362(v) 133. BD ( 1) C 116 - H 118 1.98491 -0.43407 1564(v) 134. BD ( 1) C 116 - H 119 1.98784 -0.43606 1574(v),1361(v) 135. CR ( 1) P 2 2.00000 -75.25066 136. CR ( 2) P 2 1.99879 -7.10068 1485(v),1454(v),197(v) 1453(v),524(v),223(v) 1487(v) 137. CR ( 3) P 2 1.99983 -4.53313 138. CR ( 4) P 2 1.99987 -4.53141 139. CR ( 5) P 2 1.99985 -4.53319 140. CR ( 1) C 3 1.99875 -9.77315 329(v),1466(v),1458(v) 1456(v),1465(v),243(v) 331(v),242(v),244(v) 141. CR ( 1) C 4 1.99884 -9.76344 1451(v),224(v),260(v) 1454(v),1460(v),348(v) 351(v) 142. CR ( 1) C 5 1.99896 -9.75095 283(v),243(v),1453(v) 1458(v),241(v),1462(v) 143. CR ( 1) C 7 1.99907 -9.75786 1465(v),1456(v),308(v) 306(v),260(v),262(v) 144. CR ( 1) C 9 1.99897 -9.75140 283(v),329(v),1454(v) 1466(v),1460(v),328(v) 145. CR ( 1) C 11 1.99882 -9.76358 1451(v),224(v),306(v) 1453(v),1462(v),437(v) 146. CR ( 1) C 12 1.99909 -9.76897 241(v),1453(v),1456(v) 404(v) 147. CR ( 1) C 14 1.99925 -9.75479 348(v) 148. CR ( 1) C 18 1.99928 -9.75348 347(v) 149. CR ( 1) C 22 1.99910 -9.76765 1454(v),328(v),1465(v) 150. CR ( 1) C 24 1.99926 -9.74483 436(v) 151. CR ( 1) C 28 1.99928 -9.75216 436(v) 152. CR ( 1) C 32 1.99872 -9.77765 544(v),1489(v),1498(v) 630(v),1488(v),1496(v) 632(v) 153. CR ( 1) C 33 1.99882 -9.76598 1452(v),561(v),525(v) 1487(v),1491(v),649(v) 154. CR ( 1) C 34 1.99897 -9.75271 544(v),584(v),1485(v),542(v) 1489(v),1494(v) 155. CR ( 1) C 36 1.99906 -9.75690 1488(v),1496(v),609(v) 561(v),607(v),563(v) 156. CR ( 1) C 38 1.99897 -9.75085 584(v),1487(v),630(v) 1498(v),1491(v),631(v) 629(v) 157. CR ( 1) C 40 1.99885 -9.76482 1452(v),525(v),607(v) 1485(v),1494(v),738(v) 158. CR ( 1) C 41 1.99910 -9.77891 542(v),1485(v),1488(v) 672(v) 159. CR ( 1) C 43 1.99924 -9.75288 649(v) 160. CR ( 1) C 47 1.99926 -9.75948 648(v) 161. CR ( 1) C 51 1.99909 -9.76534 629(v),1487(v),1496(v) 162. CR ( 1) C 53 1.99926 -9.74329 737(v) 163. CR ( 1) C 57 1.99927 -9.74880 737(v) 164. CR ( 1) P 61 2.00000 -75.27701 194(v) 165. CR ( 2) P 61 1.99850 -7.12278 194(v),198(v),1520(v) 1553(v),1519(v),1551(v) 847(v),1148(v) 166. CR ( 3) P 61 1.99981 -4.54986 167. CR ( 4) P 61 1.99980 -4.54982 168. CR ( 5) P 61 1.99979 -4.54998 169. CR ( 1) C 62 1.99871 -9.78325 953(v),1532(v),1524(v) 866(v),1522(v),1531(v) 868(v),955(v) 170. CR ( 1) C 63 1.99883 -9.77052 1517(v),884(v),849(v) 1520(v),1526(v),972(v) 848(v) 171. CR ( 1) C 64 1.99896 -9.75799 907(v),866(v),1519(v) 1524(v),1528(v),867(v) 865(v) 172. CR ( 1) C 66 1.99907 -9.76569 1531(v),1522(v),930(v) 886(v),884(v),932(v) 173. CR ( 1) C 68 1.99896 -9.75878 953(v),907(v),1520(v) 1532(v),1526(v),952(v) 174. CR ( 1) C 70 1.99884 -9.77405 1517(v),930(v),1519(v) 1528(v),849(v),1061(v) 175. CR ( 1) C 71 1.99909 -9.76985 865(v),1519(v),1522(v) 176. CR ( 1) C 73 1.99925 -9.74818 971(v),1021(v) 177. CR ( 1) C 77 1.99927 -9.75342 971(v) 178. CR ( 1) C 81 1.99910 -9.77713 952(v),1520(v),1531(v) 1084(v) 179. CR ( 1) C 83 1.99927 -9.75908 1060(v),1100(v) 180. CR ( 1) C 87 1.99928 -9.75818 1061(v),1143(v) 181. CR ( 1) C 91 1.99868 -9.78723 1254(v),1555(v),1564(v) 1167(v),1562(v),1554(v) 1169(v),1256(v) 182. CR ( 1) C 92 1.99883 -9.77321 1518(v),1185(v),1553(v) 1557(v),1151(v),1273(v) 183. CR ( 1) C 93 1.99897 -9.75718 1167(v),1208(v),1551(v) 1555(v),1560(v),1166(v) 184. CR ( 1) C 95 1.99906 -9.76383 1554(v),1562(v),1233(v) 1185(v),1187(v),1231(v) 185. CR ( 1) C 97 1.99896 -9.75721 1208(v),1254(v),1553(v) 1564(v),1557(v),1253(v) 186. CR ( 1) C 99 1.99883 -9.77248 1518(v),1231(v),1551(v) 1150(v),1560(v),1362(v) 1149(v) 187. CR ( 1) C 100 1.99910 -9.77177 1166(v),1551(v),1554(v) 188. CR ( 1) C 102 1.99926 -9.75372 1272(v),1312(v) 189. CR ( 1) C 106 1.99926 -9.74773 1272(v) 190. CR ( 1) C 110 1.99909 -9.77239 1253(v),1553(v),1562(v) 191. CR ( 1) C 112 1.99926 -9.74836 1361(v),1411(v) 192. CR ( 1) C 116 1.99927 -9.75333 1361(v) 193. LP ( 1)Sn 1 1.92024 -0.28279 1518(v),1499(r),200(g) 1452(v),825(v),198(g),827(v) 194(g),1550(r) 194. LP*( 2)Sn 1 0.40279 0.01324 200(g),1449(g),1518(v) 1450(g),198(g),1455(r) 199(g),829(v),825(v),827(v) 203(v),848(r),1552(r) 1517(v),1486(r),1452(v) 1289(r),207(v),1149(r) 832(v),830(v),1077(r) 1482(r),1451(v),1350(r) 195. LP ( 1) P 2 1.88196 -0.35389 1454(v),1485(v),1486(v) 1467(r),194(v),197(v) 1508(r),1517(r),1449(g) 196. LP ( 1) P 61 1.60253 -0.36347 194(v),200(v),1449(v),199(v) 825(g),829(g),1450(g),203(r) 1553(v),198(v),827(g) 1521(v),207(r),1518(g) 1519(v),201(r),1520(v) 197(v),988(r),1350(r),202(r) 832(g) 197. RY*( 1)Sn 1 0.00299 0.50297 198. RY*( 2)Sn 1 0.00225 0.58450 199. RY*( 3)Sn 1 0.00090 0.74115 200. RY*( 4)Sn 1 0.00036 11.37843 201. RY*( 1) P 2 0.00644 0.74088 202. RY*( 2) P 2 0.00430 0.80220 203. RY*( 3) P 2 0.00362 1.03384 204. RY*( 4) P 2 0.00233 0.69664 205. RY*( 5) P 2 0.00203 0.93972 206. RY*( 6) P 2 0.00167 0.74844 207. RY*( 7) P 2 0.00083 1.12280 208. RY*( 8) P 2 0.00060 1.32802 209. RY*( 9) P 2 0.00037 3.24042 210. RY*( 10) P 2 0.00030 2.08899 211. RY*( 11) P 2 0.00026 2.51365 212. RY*( 12) P 2 0.00020 2.81093 213. RY*( 13) P 2 0.00012 2.20235 214. RY*( 14) P 2 0.00004 2.66751 215. RY*( 15) P 2 0.00003 2.24168 216. RY*( 16) P 2 0.00002 2.25174 217. RY*( 17) P 2 0.00001 11.53208 218. RY*( 18) P 2 0.00001 2.22590 219. RY*( 19) P 2 0.00000 12.73579 220. RY*( 20) P 2 0.00000 12.71435 221. RY*( 21) P 2 0.00000 12.04350 222. RY*( 22) P 2 0.00000 157.27809 223. RY*( 1) C 3 0.00745 1.28025 224. RY*( 2) C 3 0.00315 1.05356 225. RY*( 3) C 3 0.00249 1.38575 226. RY*( 4) C 3 0.00180 1.09097 227. RY*( 5) C 3 0.00063 2.54611 228. RY*( 6) C 3 0.00055 1.91951 229. RY*( 7) C 3 0.00046 1.73972 230. RY*( 8) C 3 0.00042 1.62215 231. RY*( 9) C 3 0.00029 2.09214 232. RY*( 10) C 3 0.00019 3.33218 233. RY*( 11) C 3 0.00010 3.29766 234. RY*( 12) C 3 0.00006 2.75883 235. RY*( 13) C 3 0.00005 3.24091 236. RY*( 14) C 3 0.00006 3.22626 237. RY*( 15) C 3 0.00004 4.58386 238. RY*( 16) C 3 0.00001 2.97837 239. RY*( 17) C 3 0.00001 21.13169 240. RY*( 18) C 3 0.00001 3.51626 241. RY*( 1) C 4 0.00767 1.36767 242. RY*( 2) C 4 0.00474 0.86670 243. RY*( 3) C 4 0.00411 1.06806 244. RY*( 4) C 4 0.00153 1.23589 245. RY*( 5) C 4 0.00054 2.90678 246. RY*( 6) C 4 0.00047 2.52858 247. RY*( 7) C 4 0.00043 3.18179 248. RY*( 8) C 4 0.00028 1.90892 249. RY*( 9) C 4 0.00022 2.39834 250. RY*( 10) C 4 0.00013 3.08743 251. RY*( 11) C 4 0.00013 2.58822 252. RY*( 12) C 4 0.00010 2.66729 253. RY*( 13) C 4 0.00006 2.44183 254. RY*( 14) C 4 0.00005 3.24645 255. RY*( 15) C 4 0.00003 3.51948 256. RY*( 16) C 4 0.00001 2.99102 257. RY*( 17) C 4 0.00001 20.94935 258. RY*( 18) C 4 0.00001 3.51930 259. RY*( 1) C 5 0.00570 1.41241 260. RY*( 2) C 5 0.00198 1.26319 261. RY*( 3) C 5 0.00117 0.74355 262. RY*( 4) C 5 0.00068 1.63549 263. RY*( 5) C 5 0.00046 2.15549 264. RY*( 6) C 5 0.00043 2.16113 265. RY*( 7) C 5 0.00025 2.61568 266. RY*( 8) C 5 0.00017 3.00062 267. RY*( 9) C 5 0.00012 4.22724 268. RY*( 10) C 5 0.00007 1.23904 269. RY*( 11) C 5 0.00003 3.87666 270. RY*( 12) C 5 0.00003 3.08021 271. RY*( 13) C 5 0.00002 2.37167 272. RY*( 14) C 5 0.00000 3.06358 273. RY*( 15) C 5 0.00000 3.10680 274. RY*( 16) C 5 0.00000 18.40852 275. RY*( 17) C 5 0.00000 3.43820 276. RY*( 18) C 5 0.00000 2.73717 277. RY*( 1) H 6 0.00272 0.54548 278. RY*( 2) H 6 0.00028 2.28645 279. RY*( 3) H 6 0.00024 1.91274 280. RY*( 4) H 6 0.00007 2.55768 281. RY*( 5) H 6 0.00004 2.79576 282. RY*( 1) C 7 0.00543 1.45770 283. RY*( 2) C 7 0.00187 1.48059 284. RY*( 3) C 7 0.00097 0.54423 285. RY*( 4) C 7 0.00075 2.22315 286. RY*( 5) C 7 0.00044 2.51096 287. RY*( 6) C 7 0.00025 2.29792 288. RY*( 7) C 7 0.00018 3.29029 289. RY*( 8) C 7 0.00008 1.88936 290. RY*( 9) C 7 0.00006 3.32638 291. RY*( 10) C 7 0.00006 1.42879 292. RY*( 11) C 7 0.00003 4.99782 293. RY*( 12) C 7 0.00003 2.07597 294. RY*( 13) C 7 0.00001 3.08836 295. RY*( 14) C 7 0.00001 15.83303 296. RY*( 15) C 7 0.00001 2.96514 297. RY*( 16) C 7 0.00001 3.10511 298. RY*( 17) C 7 0.00000 3.58021 299. RY*( 18) C 7 0.00000 3.20542 300. RY*( 1) H 8 0.00186 0.53216 301. RY*( 2) H 8 0.00023 1.87079 302. RY*( 3) H 8 0.00021 2.22529 303. RY*( 4) H 8 0.00006 2.52239 304. RY*( 5) H 8 0.00004 2.75137 305. RY*( 1) C 9 0.00542 1.41363 306. RY*( 2) C 9 0.00188 1.33115 307. RY*( 3) C 9 0.00102 0.56470 308. RY*( 4) C 9 0.00082 1.53001 309. RY*( 5) C 9 0.00046 2.25606 310. RY*( 6) C 9 0.00044 2.16589 311. RY*( 7) C 9 0.00026 2.97729 312. RY*( 8) C 9 0.00016 2.32834 313. RY*( 9) C 9 0.00013 4.44319 314. RY*( 10) C 9 0.00009 1.46789 315. RY*( 11) C 9 0.00003 3.08377 316. RY*( 12) C 9 0.00002 4.09343 317. RY*( 13) C 9 0.00000 2.77731 318. RY*( 14) C 9 0.00001 3.66716 319. RY*( 15) C 9 0.00001 3.48463 320. RY*( 16) C 9 0.00000 15.87875 321. RY*( 17) C 9 0.00001 3.60160 322. RY*( 18) C 9 0.00001 3.63693 323. RY*( 1) H 10 0.00311 0.54371 324. RY*( 2) H 10 0.00027 2.31387 325. RY*( 3) H 10 0.00027 1.95216 326. RY*( 4) H 10 0.00007 2.55936 327. RY*( 5) H 10 0.00004 2.79246 328. RY*( 1) C 11 0.00755 1.32822 329. RY*( 2) C 11 0.00445 1.19068 330. RY*( 3) C 11 0.00396 0.83108 331. RY*( 4) C 11 0.00260 1.07043 332. RY*( 5) C 11 0.00066 2.83654 333. RY*( 6) C 11 0.00049 2.78985 334. RY*( 7) C 11 0.00042 3.30912 335. RY*( 8) C 11 0.00026 2.59411 336. RY*( 9) C 11 0.00027 1.37485 337. RY*( 10) C 11 0.00013 2.37656 338. RY*( 11) C 11 0.00011 3.24394 339. RY*( 12) C 11 0.00009 3.25763 340. RY*( 13) C 11 0.00006 3.60512 341. RY*( 14) C 11 0.00003 2.71172 342. RY*( 15) C 11 0.00004 3.43978 343. RY*( 16) C 11 0.00000 2.96491 344. RY*( 17) C 11 0.00001 20.01237 345. RY*( 18) C 11 0.00001 3.64903 346. RY*( 1) C 12 0.00519 0.96922 347. RY*( 2) C 12 0.00215 1.00739 348. RY*( 3) C 12 0.00170 1.10040 349. RY*( 4) C 12 0.00073 2.24099 350. RY*( 5) C 12 0.00046 2.74136 351. RY*( 6) C 12 0.00043 1.58010 352. RY*( 7) C 12 0.00029 2.14115 353. RY*( 8) C 12 0.00025 2.76431 354. RY*( 9) C 12 0.00021 2.60332 355. RY*( 10) C 12 0.00015 2.28510 356. RY*( 11) C 12 0.00011 2.24433 357. RY*( 12) C 12 0.00007 2.61991 358. RY*( 13) C 12 0.00005 2.43122 359. RY*( 14) C 12 0.00004 3.48994 360. RY*( 15) C 12 0.00003 3.71498 361. RY*( 16) C 12 0.00001 3.31315 362. RY*( 17) C 12 0.00000 21.01954 363. RY*( 18) C 12 0.00001 3.53987 364. RY*( 1) H 13 0.00426 0.79738 365. RY*( 2) H 13 0.00029 2.44312 366. RY*( 3) H 13 0.00019 2.27682 367. RY*( 4) H 13 0.00012 2.43000 368. RY*( 5) H 13 0.00006 3.02649 369. RY*( 1) C 14 0.00284 0.73895 370. RY*( 2) C 14 0.00212 0.85471 371. RY*( 3) C 14 0.00067 1.08865 372. RY*( 4) C 14 0.00028 1.10683 373. RY*( 5) C 14 0.00022 1.31470 374. RY*( 6) C 14 0.00017 1.10272 375. RY*( 7) C 14 0.00011 1.85438 376. RY*( 8) C 14 0.00009 1.50872 377. RY*( 9) C 14 0.00004 2.47454 378. RY*( 10) C 14 0.00004 1.38734 379. RY*( 11) C 14 0.00001 2.94188 380. RY*( 12) C 14 0.00000 3.42409 381. RY*( 13) C 14 0.00000 22.81639 382. RY*( 14) C 14 0.00000 3.28791 383. RY*( 15) C 14 0.00001 3.15339 384. RY*( 16) C 14 0.00000 3.38249 385. RY*( 17) C 14 0.00001 3.49251 386. RY*( 18) C 14 0.00000 3.40102 387. RY*( 1) H 15 0.00200 0.58630 388. RY*( 2) H 15 0.00025 2.03546 389. RY*( 3) H 15 0.00013 2.06337 390. RY*( 4) H 15 0.00011 2.08917 391. RY*( 5) H 15 0.00002 2.65874 392. RY*( 1) H 16 0.00222 0.71055 393. RY*( 2) H 16 0.00024 2.06079 394. RY*( 3) H 16 0.00015 2.14708 395. RY*( 4) H 16 0.00012 2.02321 396. RY*( 5) H 16 0.00003 2.75208 397. RY*( 1) H 17 0.00280 0.67796 398. RY*( 2) H 17 0.00027 2.28123 399. RY*( 3) H 17 0.00013 2.07183 400. RY*( 4) H 17 0.00009 2.13639 401. RY*( 5) H 17 0.00006 2.63910 402. RY*( 1) C 18 0.00309 0.70609 403. RY*( 2) C 18 0.00192 0.77742 404. RY*( 3) C 18 0.00052 0.93587 405. RY*( 4) C 18 0.00021 1.37431 406. RY*( 5) C 18 0.00018 1.89165 407. RY*( 6) C 18 0.00014 1.32421 408. RY*( 7) C 18 0.00011 1.54236 409. RY*( 8) C 18 0.00006 2.34033 410. RY*( 9) C 18 0.00004 1.47387 411. RY*( 10) C 18 0.00002 1.88261 412. RY*( 11) C 18 0.00000 2.95096 413. RY*( 12) C 18 0.00000 3.23596 414. RY*( 13) C 18 0.00001 3.12999 415. RY*( 14) C 18 0.00001 2.98222 416. RY*( 15) C 18 0.00000 22.45399 417. RY*( 16) C 18 0.00000 3.19966 418. RY*( 17) C 18 0.00000 3.30394 419. RY*( 18) C 18 0.00000 3.50498 420. RY*( 1) H 19 0.00186 0.60753 421. RY*( 2) H 19 0.00019 2.11164 422. RY*( 3) H 19 0.00013 2.01732 423. RY*( 4) H 19 0.00010 2.07040 424. RY*( 5) H 19 0.00005 2.71265 425. RY*( 1) H 20 0.00153 0.70168 426. RY*( 2) H 20 0.00015 2.07006 427. RY*( 3) H 20 0.00012 2.04222 428. RY*( 4) H 20 0.00010 2.01162 429. RY*( 5) H 20 0.00002 2.63242 430. RY*( 1) H 21 0.00169 0.72540 431. RY*( 2) H 21 0.00021 2.03937 432. RY*( 3) H 21 0.00013 2.04452 433. RY*( 4) H 21 0.00010 2.04538 434. RY*( 5) H 21 0.00002 2.58259 435. RY*( 1) C 22 0.00562 0.97561 436. RY*( 2) C 22 0.00237 1.02219 437. RY*( 3) C 22 0.00165 0.93433 438. RY*( 4) C 22 0.00071 2.10813 439. RY*( 5) C 22 0.00056 2.04843 440. RY*( 6) C 22 0.00043 2.90343 441. RY*( 7) C 22 0.00028 2.89957 442. RY*( 8) C 22 0.00025 2.44110 443. RY*( 9) C 22 0.00021 1.73768 444. RY*( 10) C 22 0.00017 1.75695 445. RY*( 11) C 22 0.00012 2.75648 446. RY*( 12) C 22 0.00011 2.37429 447. RY*( 13) C 22 0.00006 4.33639 448. RY*( 14) C 22 0.00004 2.53753 449. RY*( 15) C 22 0.00002 3.22099 450. RY*( 16) C 22 0.00001 3.46638 451. RY*( 17) C 22 0.00002 4.30964 452. RY*( 18) C 22 0.00000 20.19100 453. RY*( 1) H 23 0.00584 0.77869 454. RY*( 2) H 23 0.00023 2.46141 455. RY*( 3) H 23 0.00019 2.37743 456. RY*( 4) H 23 0.00015 2.42898 457. RY*( 5) H 23 0.00007 3.03574 458. RY*( 1) C 24 0.00296 0.72082 459. RY*( 2) C 24 0.00227 0.79934 460. RY*( 3) C 24 0.00068 0.93546 461. RY*( 4) C 24 0.00027 1.26062 462. RY*( 5) C 24 0.00019 1.10669 463. RY*( 6) C 24 0.00014 2.19056 464. RY*( 7) C 24 0.00013 1.24484 465. RY*( 8) C 24 0.00007 1.90735 466. RY*( 9) C 24 0.00005 2.47780 467. RY*( 10) C 24 0.00002 1.99234 468. RY*( 11) C 24 0.00000 22.85057 469. RY*( 12) C 24 0.00000 3.56361 470. RY*( 13) C 24 0.00001 2.77888 471. RY*( 14) C 24 0.00000 3.28928 472. RY*( 15) C 24 0.00001 2.78023 473. RY*( 16) C 24 0.00001 3.06724 474. RY*( 17) C 24 0.00000 3.26356 475. RY*( 18) C 24 0.00000 3.22035 476. RY*( 1) H 25 0.00168 0.68609 477. RY*( 2) H 25 0.00024 2.01988 478. RY*( 3) H 25 0.00014 2.15826 479. RY*( 4) H 25 0.00012 1.96291 480. RY*( 5) H 25 0.00002 2.66379 481. RY*( 1) H 26 0.00192 0.60864 482. RY*( 2) H 26 0.00021 2.05203 483. RY*( 3) H 26 0.00011 2.12394 484. RY*( 4) H 26 0.00011 2.15659 485. RY*( 5) H 26 0.00003 2.67157 486. RY*( 1) H 27 0.00228 0.68438 487. RY*( 2) H 27 0.00018 2.44233 488. RY*( 3) H 27 0.00013 2.01587 489. RY*( 4) H 27 0.00011 2.18594 490. RY*( 5) H 27 0.00004 2.63022 491. RY*( 1) C 28 0.00284 0.71785 492. RY*( 2) C 28 0.00180 0.80131 493. RY*( 3) C 28 0.00064 0.96020 494. RY*( 4) C 28 0.00023 1.31484 495. RY*( 5) C 28 0.00016 1.20516 496. RY*( 6) C 28 0.00014 1.84628 497. RY*( 7) C 28 0.00010 1.23959 498. RY*( 8) C 28 0.00006 2.60965 499. RY*( 9) C 28 0.00004 2.29753 500. RY*( 10) C 28 0.00003 1.78489 501. RY*( 11) C 28 0.00001 2.72705 502. RY*( 12) C 28 0.00000 3.45641 503. RY*( 13) C 28 0.00000 22.57160 504. RY*( 14) C 28 0.00000 3.23661 505. RY*( 15) C 28 0.00000 2.56346 506. RY*( 16) C 28 0.00000 3.39883 507. RY*( 17) C 28 0.00000 3.36213 508. RY*( 18) C 28 0.00000 2.96534 509. RY*( 1) H 29 0.00101 0.83047 510. RY*( 2) H 29 0.00016 2.12304 511. RY*( 3) H 29 0.00014 1.99536 512. RY*( 4) H 29 0.00012 2.07704 513. RY*( 5) H 29 0.00002 2.53975 514. RY*( 1) H 30 0.00190 0.56529 515. RY*( 2) H 30 0.00017 2.07128 516. RY*( 3) H 30 0.00012 1.95942 517. RY*( 4) H 30 0.00011 2.19456 518. RY*( 5) H 30 0.00003 2.66314 519. RY*( 1) H 31 0.00159 0.72882 520. RY*( 2) H 31 0.00020 2.12936 521. RY*( 3) H 31 0.00013 1.95847 522. RY*( 4) H 31 0.00012 1.98956 523. RY*( 5) H 31 0.00002 2.61616 524. RY*( 1) C 32 0.00698 1.33991 525. RY*( 2) C 32 0.00322 1.25497 526. RY*( 3) C 32 0.00257 1.18057 527. RY*( 4) C 32 0.00158 1.31823 528. RY*( 5) C 32 0.00059 2.54432 529. RY*( 6) C 32 0.00054 1.99323 530. RY*( 7) C 32 0.00042 1.77522 531. RY*( 8) C 32 0.00034 1.88775 532. RY*( 9) C 32 0.00028 2.23814 533. RY*( 10) C 32 0.00017 2.95860 534. RY*( 11) C 32 0.00006 3.04055 535. RY*( 12) C 32 0.00007 2.81675 536. RY*( 13) C 32 0.00005 3.18835 537. RY*( 14) C 32 0.00004 3.84007 538. RY*( 15) C 32 0.00004 3.15032 539. RY*( 16) C 32 0.00001 2.98933 540. RY*( 17) C 32 0.00001 21.94449 541. RY*( 18) C 32 0.00001 3.39968 542. RY*( 1) C 33 0.00701 1.39750 543. RY*( 2) C 33 0.00426 0.76966 544. RY*( 3) C 33 0.00392 1.27251 545. RY*( 4) C 33 0.00196 1.16720 546. RY*( 5) C 33 0.00060 2.72287 547. RY*( 6) C 33 0.00054 2.43291 548. RY*( 7) C 33 0.00044 3.10932 549. RY*( 8) C 33 0.00029 2.06173 550. RY*( 9) C 33 0.00022 2.72068 551. RY*( 10) C 33 0.00013 2.83890 552. RY*( 11) C 33 0.00011 2.26782 553. RY*( 12) C 33 0.00009 3.10526 554. RY*( 13) C 33 0.00007 2.75150 555. RY*( 14) C 33 0.00005 3.25532 556. RY*( 15) C 33 0.00003 3.51642 557. RY*( 16) C 33 0.00001 3.02661 558. RY*( 17) C 33 0.00001 20.72052 559. RY*( 18) C 33 0.00001 3.53232 560. RY*( 1) C 34 0.00555 1.41107 561. RY*( 2) C 34 0.00187 1.27195 562. RY*( 3) C 34 0.00114 0.73620 563. RY*( 4) C 34 0.00071 1.59653 564. RY*( 5) C 34 0.00049 2.23763 565. RY*( 6) C 34 0.00044 2.10634 566. RY*( 7) C 34 0.00025 2.65898 567. RY*( 8) C 34 0.00017 2.93596 568. RY*( 9) C 34 0.00012 4.46207 569. RY*( 10) C 34 0.00006 1.26657 570. RY*( 11) C 34 0.00002 3.04252 571. RY*( 12) C 34 0.00003 3.07171 572. RY*( 13) C 34 0.00003 3.65575 573. RY*( 14) C 34 0.00003 2.59830 574. RY*( 15) C 34 0.00000 3.38568 575. RY*( 16) C 34 0.00000 3.43242 576. RY*( 17) C 34 0.00000 17.31499 577. RY*( 18) C 34 0.00000 3.47604 578. RY*( 1) H 35 0.00283 0.54858 579. RY*( 2) H 35 0.00029 2.29124 580. RY*( 3) H 35 0.00025 1.93648 581. RY*( 4) H 35 0.00007 2.56760 582. RY*( 5) H 35 0.00004 2.79646 583. RY*( 1) C 36 0.00540 1.45990 584. RY*( 2) C 36 0.00189 1.47857 585. RY*( 3) C 36 0.00104 0.53148 586. RY*( 4) C 36 0.00071 2.30483 587. RY*( 5) C 36 0.00044 2.51106 588. RY*( 6) C 36 0.00025 2.17578 589. RY*( 7) C 36 0.00018 3.28334 590. RY*( 8) C 36 0.00008 1.93463 591. RY*( 9) C 36 0.00006 3.35052 592. RY*( 10) C 36 0.00005 1.72350 593. RY*( 11) C 36 0.00003 4.38943 594. RY*( 12) C 36 0.00003 1.94685 595. RY*( 13) C 36 0.00002 2.68306 596. RY*( 14) C 36 0.00001 4.08440 597. RY*( 15) C 36 0.00001 3.23795 598. RY*( 16) C 36 0.00000 15.93616 599. RY*( 17) C 36 0.00001 3.09924 600. RY*( 18) C 36 0.00000 3.14938 601. RY*( 1) H 37 0.00185 0.53543 602. RY*( 2) H 37 0.00024 1.87269 603. RY*( 3) H 37 0.00021 2.22505 604. RY*( 4) H 37 0.00006 2.52135 605. RY*( 5) H 37 0.00004 2.75758 606. RY*( 1) C 38 0.00535 1.40185 607. RY*( 2) C 38 0.00190 1.32359 608. RY*( 3) C 38 0.00101 0.58510 609. RY*( 4) C 38 0.00080 1.54923 610. RY*( 5) C 38 0.00046 2.22413 611. RY*( 6) C 38 0.00046 2.17676 612. RY*( 7) C 38 0.00027 2.89993 613. RY*( 8) C 38 0.00017 2.48969 614. RY*( 9) C 38 0.00013 4.54093 615. RY*( 10) C 38 0.00009 1.45583 616. RY*( 11) C 38 0.00002 3.53978 617. RY*( 12) C 38 0.00003 2.32878 618. RY*( 13) C 38 0.00003 3.20788 619. RY*( 14) C 38 0.00001 3.03199 620. RY*( 15) C 38 0.00000 2.81358 621. RY*( 16) C 38 0.00000 3.34585 622. RY*( 17) C 38 0.00001 18.44766 623. RY*( 18) C 38 0.00000 3.38728 624. RY*( 1) H 39 0.00310 0.54762 625. RY*( 2) H 39 0.00027 2.31653 626. RY*( 3) H 39 0.00027 1.95348 627. RY*( 4) H 39 0.00007 2.56072 628. RY*( 5) H 39 0.00004 2.79633 629. RY*( 1) C 40 0.00732 1.33849 630. RY*( 2) C 40 0.00463 1.03945 631. RY*( 3) C 40 0.00400 0.96735 632. RY*( 4) C 40 0.00197 1.07217 633. RY*( 5) C 40 0.00065 2.77496 634. RY*( 6) C 40 0.00048 2.57288 635. RY*( 7) C 40 0.00044 3.42886 636. RY*( 8) C 40 0.00028 1.60164 637. RY*( 9) C 40 0.00026 2.31047 638. RY*( 10) C 40 0.00013 3.14377 639. RY*( 11) C 40 0.00009 3.11428 640. RY*( 12) C 40 0.00009 2.33761 641. RY*( 13) C 40 0.00006 3.59406 642. RY*( 14) C 40 0.00003 3.48850 643. RY*( 15) C 40 0.00002 3.10158 644. RY*( 16) C 40 0.00002 3.38047 645. RY*( 17) C 40 0.00001 20.22359 646. RY*( 18) C 40 0.00000 2.97817 647. RY*( 1) C 41 0.00509 0.98249 648. RY*( 2) C 41 0.00204 1.04776 649. RY*( 3) C 41 0.00182 1.13799 650. RY*( 4) C 41 0.00086 1.44415 651. RY*( 5) C 41 0.00059 2.25568 652. RY*( 6) C 41 0.00037 2.64830 653. RY*( 7) C 41 0.00033 2.16451 654. RY*( 8) C 41 0.00027 2.98058 655. RY*( 9) C 41 0.00018 2.33089 656. RY*( 10) C 41 0.00015 1.97093 657. RY*( 11) C 41 0.00013 3.46846 658. RY*( 12) C 41 0.00010 2.38328 659. RY*( 13) C 41 0.00007 2.01692 660. RY*( 14) C 41 0.00004 4.09514 661. RY*( 15) C 41 0.00003 3.40476 662. RY*( 16) C 41 0.00002 3.61576 663. RY*( 17) C 41 0.00002 3.45466 664. RY*( 18) C 41 0.00000 20.67462 665. RY*( 1) H 42 0.00563 0.62679 666. RY*( 2) H 42 0.00051 2.45471 667. RY*( 3) H 42 0.00023 2.25911 668. RY*( 4) H 42 0.00018 2.36498 669. RY*( 5) H 42 0.00006 2.99183 670. RY*( 1) C 43 0.00298 0.77740 671. RY*( 2) C 43 0.00220 0.83707 672. RY*( 3) C 43 0.00128 1.01973 673. RY*( 4) C 43 0.00054 0.92612 674. RY*( 5) C 43 0.00024 1.27725 675. RY*( 6) C 43 0.00017 1.27206 676. RY*( 7) C 43 0.00013 2.29140 677. RY*( 8) C 43 0.00009 1.54116 678. RY*( 9) C 43 0.00004 1.42596 679. RY*( 10) C 43 0.00003 2.95607 680. RY*( 11) C 43 0.00004 2.78039 681. RY*( 12) C 43 0.00000 3.46330 682. RY*( 13) C 43 0.00001 3.21365 683. RY*( 14) C 43 0.00000 3.34905 684. RY*( 15) C 43 0.00001 3.05469 685. RY*( 16) C 43 0.00001 3.60206 686. RY*( 17) C 43 0.00000 3.30574 687. RY*( 18) C 43 0.00000 22.70464 688. RY*( 1) H 44 0.00179 0.62935 689. RY*( 2) H 44 0.00028 2.09476 690. RY*( 3) H 44 0.00017 1.94294 691. RY*( 4) H 44 0.00011 2.21836 692. RY*( 5) H 44 0.00003 2.70873 693. RY*( 1) H 45 0.00276 0.68340 694. RY*( 2) H 45 0.00032 2.36200 695. RY*( 3) H 45 0.00013 2.18757 696. RY*( 4) H 45 0.00008 2.21305 697. RY*( 5) H 45 0.00005 2.68718 698. RY*( 1) H 46 0.00318 0.55692 699. RY*( 2) H 46 0.00023 2.19230 700. RY*( 3) H 46 0.00013 2.06588 701. RY*( 4) H 46 0.00012 2.43574 702. RY*( 5) H 46 0.00005 2.70552 703. RY*( 1) C 47 0.00299 0.70272 704. RY*( 2) C 47 0.00207 0.72339 705. RY*( 3) C 47 0.00065 0.95114 706. RY*( 4) C 47 0.00023 1.25796 707. RY*( 5) C 47 0.00019 2.18341 708. RY*( 6) C 47 0.00013 1.02807 709. RY*( 7) C 47 0.00014 1.27533 710. RY*( 8) C 47 0.00009 1.87455 711. RY*( 9) C 47 0.00005 1.77720 712. RY*( 10) C 47 0.00003 2.48144 713. RY*( 11) C 47 0.00001 2.34576 714. RY*( 12) C 47 0.00000 3.48335 715. RY*( 13) C 47 0.00001 3.21933 716. RY*( 14) C 47 0.00001 3.20705 717. RY*( 15) C 47 0.00000 22.60643 718. RY*( 16) C 47 0.00000 3.26936 719. RY*( 17) C 47 0.00001 3.23670 720. RY*( 18) C 47 0.00000 3.44260 721. RY*( 1) H 48 0.00212 0.69388 722. RY*( 2) H 48 0.00019 2.15502 723. RY*( 3) H 48 0.00014 1.99877 724. RY*( 4) H 48 0.00011 2.04236 725. RY*( 5) H 48 0.00005 2.72722 726. RY*( 1) H 49 0.00227 0.78164 727. RY*( 2) H 49 0.00017 2.08652 728. RY*( 3) H 49 0.00013 2.01600 729. RY*( 4) H 49 0.00010 2.03100 730. RY*( 5) H 49 0.00005 2.78625 731. RY*( 1) H 50 0.00146 0.79259 732. RY*( 2) H 50 0.00020 2.04451 733. RY*( 3) H 50 0.00011 2.08432 734. RY*( 4) H 50 0.00012 2.00890 735. RY*( 5) H 50 0.00002 2.54817 736. RY*( 1) C 51 0.00608 0.95350 737. RY*( 2) C 51 0.00227 1.05136 738. RY*( 3) C 51 0.00178 0.88376 739. RY*( 4) C 51 0.00066 2.80737 740. RY*( 5) C 51 0.00060 1.70974 741. RY*( 6) C 51 0.00041 3.14139 742. RY*( 7) C 51 0.00025 2.45433 743. RY*( 8) C 51 0.00024 2.77436 744. RY*( 9) C 51 0.00022 1.83793 745. RY*( 10) C 51 0.00015 1.39226 746. RY*( 11) C 51 0.00012 2.46667 747. RY*( 12) C 51 0.00011 2.37854 748. RY*( 13) C 51 0.00006 4.43318 749. RY*( 14) C 51 0.00004 1.99789 750. RY*( 15) C 51 0.00002 3.56691 751. RY*( 16) C 51 0.00001 3.37026 752. RY*( 17) C 51 0.00002 4.60283 753. RY*( 18) C 51 0.00000 20.13852 754. RY*( 1) H 52 0.00739 0.78121 755. RY*( 2) H 52 0.00031 2.48551 756. RY*( 3) H 52 0.00020 2.27713 757. RY*( 4) H 52 0.00015 2.43846 758. RY*( 5) H 52 0.00008 3.02576 759. RY*( 1) C 53 0.00294 0.72507 760. RY*( 2) C 53 0.00222 0.79792 761. RY*( 3) C 53 0.00065 0.99683 762. RY*( 4) C 53 0.00027 1.27532 763. RY*( 5) C 53 0.00019 1.13111 764. RY*( 6) C 53 0.00015 2.19511 765. RY*( 7) C 53 0.00011 1.06812 766. RY*( 8) C 53 0.00007 2.15285 767. RY*( 9) C 53 0.00005 2.50996 768. RY*( 10) C 53 0.00002 2.00249 769. RY*( 11) C 53 0.00000 22.73210 770. RY*( 12) C 53 0.00000 3.26236 771. RY*( 13) C 53 0.00001 2.84418 772. RY*( 14) C 53 0.00000 3.37577 773. RY*( 15) C 53 0.00000 2.73051 774. RY*( 16) C 53 0.00000 3.31272 775. RY*( 17) C 53 0.00001 3.11592 776. RY*( 18) C 53 0.00001 3.20380 777. RY*( 1) H 54 0.00171 0.68435 778. RY*( 2) H 54 0.00024 2.01758 779. RY*( 3) H 54 0.00014 2.15691 780. RY*( 4) H 54 0.00011 1.96942 781. RY*( 5) H 54 0.00002 2.66580 782. RY*( 1) H 55 0.00203 0.57745 783. RY*( 2) H 55 0.00021 2.06335 784. RY*( 3) H 55 0.00011 1.98869 785. RY*( 4) H 55 0.00008 2.22933 786. RY*( 5) H 55 0.00003 2.72997 787. RY*( 1) H 56 0.00232 0.67336 788. RY*( 2) H 56 0.00018 2.45926 789. RY*( 3) H 56 0.00013 2.00419 790. RY*( 4) H 56 0.00011 2.17276 791. RY*( 5) H 56 0.00004 2.63359 792. RY*( 1) C 57 0.00301 0.70520 793. RY*( 2) C 57 0.00185 0.78893 794. RY*( 3) C 57 0.00051 0.99073 795. RY*( 4) C 57 0.00022 1.40619 796. RY*( 5) C 57 0.00015 1.61910 797. RY*( 6) C 57 0.00013 1.50149 798. RY*( 7) C 57 0.00009 1.23216 799. RY*( 8) C 57 0.00006 2.71559 800. RY*( 9) C 57 0.00002 1.66702 801. RY*( 10) C 57 0.00000 3.22270 802. RY*( 11) C 57 0.00001 2.10824 803. RY*( 12) C 57 0.00001 3.35124 804. RY*( 13) C 57 0.00000 3.14596 805. RY*( 14) C 57 0.00000 3.28949 806. RY*( 15) C 57 0.00001 2.47299 807. RY*( 16) C 57 0.00000 3.37735 808. RY*( 17) C 57 0.00000 22.43802 809. RY*( 18) C 57 0.00000 3.01361 810. RY*( 1) H 58 0.00148 0.66992 811. RY*( 2) H 58 0.00016 2.09180 812. RY*( 3) H 58 0.00014 1.94486 813. RY*( 4) H 58 0.00010 2.12657 814. RY*( 5) H 58 0.00002 2.63288 815. RY*( 1) H 59 0.00177 0.55952 816. RY*( 2) H 59 0.00015 2.06394 817. RY*( 3) H 59 0.00011 2.00075 818. RY*( 4) H 59 0.00009 2.12633 819. RY*( 5) H 59 0.00003 2.67853 820. RY*( 1) H 60 0.00166 0.71722 821. RY*( 2) H 60 0.00019 2.10635 822. RY*( 3) H 60 0.00013 1.95971 823. RY*( 4) H 60 0.00011 2.01982 824. RY*( 5) H 60 0.00002 2.61615 825. RY*( 1) P 61 0.00859 1.35161 826. RY*( 2) P 61 0.00711 0.86073 827. RY*( 3) P 61 0.00489 0.70292 828. RY*( 4) P 61 0.00407 0.69656 829. RY*( 5) P 61 0.00279 1.53465 830. RY*( 6) P 61 0.00179 0.70336 831. RY*( 7) P 61 0.00084 0.99123 832. RY*( 8) P 61 0.00074 1.21075 833. RY*( 9) P 61 0.00035 1.55357 834. RY*( 10) P 61 0.00013 2.60356 835. RY*( 11) P 61 0.00011 2.66606 836. RY*( 12) P 61 0.00012 2.72038 837. RY*( 13) P 61 0.00007 3.44603 838. RY*( 14) P 61 0.00005 2.94947 839. RY*( 15) P 61 0.00003 2.30197 840. RY*( 16) P 61 0.00003 2.38047 841. RY*( 17) P 61 0.00000 12.45193 842. RY*( 18) P 61 0.00001 11.62701 843. RY*( 19) P 61 0.00000 13.08171 844. RY*( 20) P 61 0.00000 12.38024 845. RY*( 21) P 61 0.00001 2.19189 846. RY*( 22) P 61 0.00000 157.35784 847. RY*( 1) C 62 0.00636 1.38105 848. RY*( 2) C 62 0.00427 1.00748 849. RY*( 3) C 62 0.00205 0.90831 850. RY*( 4) C 62 0.00138 1.57003 851. RY*( 5) C 62 0.00064 2.29030 852. RY*( 6) C 62 0.00060 1.86278 853. RY*( 7) C 62 0.00050 2.05167 854. RY*( 8) C 62 0.00039 2.02556 855. RY*( 9) C 62 0.00032 1.77055 856. RY*( 10) C 62 0.00018 3.25781 857. RY*( 11) C 62 0.00009 3.10617 858. RY*( 12) C 62 0.00006 3.22346 859. RY*( 13) C 62 0.00005 3.14080 860. RY*( 14) C 62 0.00006 2.85515 861. RY*( 15) C 62 0.00004 3.68462 862. RY*( 16) C 62 0.00001 2.99153 863. RY*( 17) C 62 0.00001 21.80587 864. RY*( 18) C 62 0.00001 3.38229 865. RY*( 1) C 63 0.00707 1.33568 866. RY*( 2) C 63 0.00432 1.08432 867. RY*( 3) C 63 0.00401 0.91329 868. RY*( 4) C 63 0.00190 1.09068 869. RY*( 5) C 63 0.00066 2.74587 870. RY*( 6) C 63 0.00048 2.62138 871. RY*( 7) C 63 0.00043 3.40945 872. RY*( 8) C 63 0.00028 1.47656 873. RY*( 9) C 63 0.00028 2.47492 874. RY*( 10) C 63 0.00013 3.10030 875. RY*( 11) C 63 0.00012 2.29533 876. RY*( 12) C 63 0.00009 2.86002 877. RY*( 13) C 63 0.00006 3.74303 878. RY*( 14) C 63 0.00004 2.70136 879. RY*( 15) C 63 0.00003 3.31231 880. RY*( 16) C 63 0.00000 2.94525 881. RY*( 17) C 63 0.00001 20.86975 882. RY*( 18) C 63 0.00001 3.47213 883. RY*( 1) C 64 0.00538 1.40823 884. RY*( 2) C 64 0.00188 1.32748 885. RY*( 3) C 64 0.00100 0.58914 886. RY*( 4) C 64 0.00077 1.51868 887. RY*( 5) C 64 0.00044 2.22648 888. RY*( 6) C 64 0.00044 2.11297 889. RY*( 7) C 64 0.00027 2.85188 890. RY*( 8) C 64 0.00017 2.57319 891. RY*( 9) C 64 0.00013 4.57223 892. RY*( 10) C 64 0.00009 1.27559 893. RY*( 11) C 64 0.00003 3.84474 894. RY*( 12) C 64 0.00003 2.57795 895. RY*( 13) C 64 0.00003 2.49428 896. RY*( 14) C 64 0.00001 18.87165 897. RY*( 15) C 64 0.00000 2.81195 898. RY*( 16) C 64 0.00000 3.37437 899. RY*( 17) C 64 0.00001 2.66021 900. RY*( 18) C 64 0.00000 3.42751 901. RY*( 1) H 65 0.00306 0.54032 902. RY*( 2) H 65 0.00027 2.35143 903. RY*( 3) H 65 0.00027 1.89668 904. RY*( 4) H 65 0.00007 2.55022 905. RY*( 5) H 65 0.00004 2.79039 906. RY*( 1) C 66 0.00544 1.44402 907. RY*( 2) C 66 0.00188 1.46814 908. RY*( 3) C 66 0.00094 0.52718 909. RY*( 4) C 66 0.00072 2.32385 910. RY*( 5) C 66 0.00045 2.47523 911. RY*( 6) C 66 0.00025 2.24163 912. RY*( 7) C 66 0.00018 3.28169 913. RY*( 8) C 66 0.00008 1.72123 914. RY*( 9) C 66 0.00006 3.32041 915. RY*( 10) C 66 0.00004 1.85802 916. RY*( 11) C 66 0.00003 2.16731 917. RY*( 12) C 66 0.00002 6.98943 918. RY*( 13) C 66 0.00003 1.98727 919. RY*( 14) C 66 0.00000 14.90665 920. RY*( 15) C 66 0.00001 2.59967 921. RY*( 16) C 66 0.00000 3.62616 922. RY*( 17) C 66 0.00001 2.90827 923. RY*( 18) C 66 0.00000 3.31164 924. RY*( 1) H 67 0.00185 0.52704 925. RY*( 2) H 67 0.00023 1.86631 926. RY*( 3) H 67 0.00021 2.21686 927. RY*( 4) H 67 0.00006 2.51640 928. RY*( 5) H 67 0.00004 2.74764 929. RY*( 1) C 68 0.00554 1.38812 930. RY*( 2) C 68 0.00189 1.32713 931. RY*( 3) C 68 0.00105 0.58321 932. RY*( 4) C 68 0.00071 1.64331 933. RY*( 5) C 68 0.00046 2.23889 934. RY*( 6) C 68 0.00042 1.99024 935. RY*( 7) C 68 0.00026 2.93086 936. RY*( 8) C 68 0.00016 2.82396 937. RY*( 9) C 68 0.00013 4.22873 938. RY*( 10) C 68 0.00006 1.09107 939. RY*( 11) C 68 0.00003 3.96882 940. RY*( 12) C 68 0.00003 2.67265 941. RY*( 13) C 68 0.00001 3.11048 942. RY*( 14) C 68 0.00000 3.23962 943. RY*( 15) C 68 0.00001 18.58103 944. RY*( 16) C 68 0.00001 2.80033 945. RY*( 17) C 68 0.00001 2.85927 946. RY*( 18) C 68 0.00001 3.05185 947. RY*( 1) H 69 0.00299 0.54541 948. RY*( 2) H 69 0.00027 2.35078 949. RY*( 3) H 69 0.00027 1.89486 950. RY*( 4) H 69 0.00007 2.55652 951. RY*( 5) H 69 0.00004 2.78540 952. RY*( 1) C 70 0.00676 1.36360 953. RY*( 2) C 70 0.00449 1.21285 954. RY*( 3) C 70 0.00396 0.74388 955. RY*( 4) C 70 0.00190 1.14188 956. RY*( 5) C 70 0.00070 2.72785 957. RY*( 6) C 70 0.00054 2.52200 958. RY*( 7) C 70 0.00039 3.50475 959. RY*( 8) C 70 0.00031 1.54743 960. RY*( 9) C 70 0.00025 2.51692 961. RY*( 10) C 70 0.00014 2.73594 962. RY*( 11) C 70 0.00012 2.88655 963. RY*( 12) C 70 0.00008 2.69448 964. RY*( 13) C 70 0.00005 3.45854 965. RY*( 14) C 70 0.00005 2.45383 966. RY*( 15) C 70 0.00003 3.51610 967. RY*( 16) C 70 0.00001 2.97391 968. RY*( 17) C 70 0.00001 20.82187 969. RY*( 18) C 70 0.00001 3.54055 970. RY*( 1) C 71 0.00596 0.96577 971. RY*( 2) C 71 0.00224 1.04056 972. RY*( 3) C 71 0.00162 1.04444 973. RY*( 4) C 71 0.00069 2.24122 974. RY*( 5) C 71 0.00053 1.99249 975. RY*( 6) C 71 0.00041 2.99067 976. RY*( 7) C 71 0.00026 2.06554 977. RY*( 8) C 71 0.00026 2.70941 978. RY*( 9) C 71 0.00021 2.82892 979. RY*( 10) C 71 0.00015 1.52975 980. RY*( 11) C 71 0.00012 2.23478 981. RY*( 12) C 71 0.00012 2.32872 982. RY*( 13) C 71 0.00006 4.17312 983. RY*( 14) C 71 0.00004 1.86737 984. RY*( 15) C 71 0.00002 3.17722 985. RY*( 16) C 71 0.00001 3.53002 986. RY*( 17) C 71 0.00002 5.07162 987. RY*( 18) C 71 0.00000 20.16213 988. RY*( 1) H 72 0.00743 0.74725 989. RY*( 2) H 72 0.00023 2.45144 990. RY*( 3) H 72 0.00019 2.27681 991. RY*( 4) H 72 0.00016 2.49952 992. RY*( 5) H 72 0.00008 2.96333 993. RY*( 1) C 73 0.00289 0.73001 994. RY*( 2) C 73 0.00212 0.81005 995. RY*( 3) C 73 0.00070 0.97420 996. RY*( 4) C 73 0.00029 1.18833 997. RY*( 5) C 73 0.00019 1.09884 998. RY*( 6) C 73 0.00016 2.20160 999. RY*( 7) C 73 0.00012 1.15803 1000. RY*( 8) C 73 0.00007 1.98475 1001. RY*( 9) C 73 0.00005 2.41076 1002. RY*( 10) C 73 0.00003 1.47719 1003. RY*( 11) C 73 0.00000 22.62179 1004. RY*( 12) C 73 0.00000 3.29031 1005. RY*( 13) C 73 0.00001 2.64886 1006. RY*( 14) C 73 0.00000 3.41579 1007. RY*( 15) C 73 0.00001 3.14360 1008. RY*( 16) C 73 0.00001 3.52349 1009. RY*( 17) C 73 0.00000 3.36761 1010. RY*( 18) C 73 0.00000 3.31432 1011. RY*( 1) H 74 0.00176 0.66531 1012. RY*( 2) H 74 0.00024 2.01611 1013. RY*( 3) H 74 0.00013 2.16701 1014. RY*( 4) H 74 0.00012 1.95676 1015. RY*( 5) H 74 0.00002 2.65474 1016. RY*( 1) H 75 0.00175 0.58052 1017. RY*( 2) H 75 0.00022 2.05832 1018. RY*( 3) H 75 0.00012 1.97718 1019. RY*( 4) H 75 0.00009 2.22255 1020. RY*( 5) H 75 0.00003 2.70976 1021. RY*( 1) H 76 0.00235 0.69788 1022. RY*( 2) H 76 0.00018 2.43933 1023. RY*( 3) H 76 0.00013 2.00628 1024. RY*( 4) H 76 0.00011 2.17551 1025. RY*( 5) H 76 0.00004 2.64944 1026. RY*( 1) C 77 0.00306 0.70622 1027. RY*( 2) C 77 0.00188 0.78927 1028. RY*( 3) C 77 0.00055 0.91823 1029. RY*( 4) C 77 0.00024 1.42289 1030. RY*( 5) C 77 0.00015 1.69239 1031. RY*( 6) C 77 0.00013 1.37118 1032. RY*( 7) C 77 0.00009 1.35160 1033. RY*( 8) C 77 0.00007 2.45249 1034. RY*( 9) C 77 0.00002 1.57018 1035. RY*( 10) C 77 0.00000 3.29402 1036. RY*( 11) C 77 0.00001 2.33045 1037. RY*( 12) C 77 0.00001 3.29473 1038. RY*( 13) C 77 0.00001 3.10679 1039. RY*( 14) C 77 0.00000 3.35364 1040. RY*( 15) C 77 0.00001 1.96171 1041. RY*( 16) C 77 0.00000 3.39236 1042. RY*( 17) C 77 0.00000 22.63732 1043. RY*( 18) C 77 0.00000 3.30098 1044. RY*( 1) H 78 0.00144 0.58219 1045. RY*( 2) H 78 0.00018 2.06677 1046. RY*( 3) H 78 0.00014 1.96212 1047. RY*( 4) H 78 0.00009 2.10671 1048. RY*( 5) H 78 0.00002 2.65744 1049. RY*( 1) H 79 0.00189 0.59239 1050. RY*( 2) H 79 0.00015 2.03472 1051. RY*( 3) H 79 0.00011 1.95360 1052. RY*( 4) H 79 0.00011 2.19878 1053. RY*( 5) H 79 0.00003 2.68194 1054. RY*( 1) H 80 0.00163 0.72603 1055. RY*( 2) H 80 0.00019 2.10074 1056. RY*( 3) H 80 0.00011 1.98204 1057. RY*( 4) H 80 0.00012 1.98985 1058. RY*( 5) H 80 0.00002 2.59229 1059. RY*( 1) C 81 0.00509 0.96185 1060. RY*( 2) C 81 0.00204 1.00898 1061. RY*( 3) C 81 0.00179 1.04994 1062. RY*( 4) C 81 0.00068 2.33822 1063. RY*( 5) C 81 0.00046 2.01656 1064. RY*( 6) C 81 0.00042 2.95219 1065. RY*( 7) C 81 0.00027 1.98371 1066. RY*( 8) C 81 0.00025 2.81832 1067. RY*( 9) C 81 0.00019 2.29396 1068. RY*( 10) C 81 0.00020 2.29222 1069. RY*( 11) C 81 0.00017 1.64899 1070. RY*( 12) C 81 0.00012 2.27531 1071. RY*( 13) C 81 0.00005 2.09288 1072. RY*( 14) C 81 0.00006 3.74240 1073. RY*( 15) C 81 0.00002 5.63154 1074. RY*( 16) C 81 0.00001 3.45224 1075. RY*( 17) C 81 0.00000 19.86909 1076. RY*( 18) C 81 0.00001 3.32602 1077. RY*( 1) H 82 0.00443 0.79695 1078. RY*( 2) H 82 0.00030 2.55251 1079. RY*( 3) H 82 0.00020 2.28827 1080. RY*( 4) H 82 0.00014 2.42295 1081. RY*( 5) H 82 0.00007 2.99282 1082. RY*( 1) C 83 0.00296 0.70593 1083. RY*( 2) C 83 0.00209 0.76622 1084. RY*( 3) C 83 0.00064 0.89016 1085. RY*( 4) C 83 0.00027 1.31948 1086. RY*( 5) C 83 0.00017 1.29789 1087. RY*( 6) C 83 0.00015 1.78787 1088. RY*( 7) C 83 0.00010 1.96346 1089. RY*( 8) C 83 0.00010 1.27202 1090. RY*( 9) C 83 0.00005 1.31462 1091. RY*( 10) C 83 0.00004 2.45137 1092. RY*( 11) C 83 0.00000 22.62486 1093. RY*( 12) C 83 0.00000 3.50101 1094. RY*( 13) C 83 0.00000 3.00619 1095. RY*( 14) C 83 0.00000 3.47377 1096. RY*( 15) C 83 0.00001 3.09400 1097. RY*( 16) C 83 0.00001 3.21424 1098. RY*( 17) C 83 0.00001 3.12148 1099. RY*( 18) C 83 0.00000 3.33696 1100. RY*( 1) H 84 0.00221 0.83083 1101. RY*( 2) H 84 0.00022 2.19919 1102. RY*( 3) H 84 0.00017 1.95606 1103. RY*( 4) H 84 0.00010 2.10948 1104. RY*( 5) H 84 0.00005 2.75694 1105. RY*( 1) H 85 0.00181 0.63681 1106. RY*( 2) H 85 0.00015 2.00836 1107. RY*( 3) H 85 0.00013 1.99072 1108. RY*( 4) H 85 0.00011 2.22214 1109. RY*( 5) H 85 0.00004 2.66378 1110. RY*( 1) H 86 0.00155 0.74404 1111. RY*( 2) H 86 0.00020 2.10513 1112. RY*( 3) H 86 0.00013 1.99019 1113. RY*( 4) H 86 0.00012 1.96402 1114. RY*( 5) H 86 0.00002 2.65451 1115. RY*( 1) C 87 0.00290 0.70467 1116. RY*( 2) C 87 0.00192 0.81932 1117. RY*( 3) C 87 0.00075 0.92615 1118. RY*( 4) C 87 0.00025 1.18852 1119. RY*( 5) C 87 0.00020 0.96171 1120. RY*( 6) C 87 0.00014 2.20061 1121. RY*( 7) C 87 0.00011 1.41552 1122. RY*( 8) C 87 0.00006 2.06120 1123. RY*( 9) C 87 0.00005 2.22405 1124. RY*( 10) C 87 0.00001 3.44452 1125. RY*( 11) C 87 0.00000 3.20807 1126. RY*( 12) C 87 0.00000 3.27781 1127. RY*( 13) C 87 0.00001 2.67814 1128. RY*( 14) C 87 0.00000 3.30296 1129. RY*( 15) C 87 0.00001 1.63878 1130. RY*( 16) C 87 0.00001 3.02960 1131. RY*( 17) C 87 0.00000 22.70645 1132. RY*( 18) C 87 0.00000 3.15379 1133. RY*( 1) H 88 0.00173 0.66742 1134. RY*( 2) H 88 0.00018 2.10365 1135. RY*( 3) H 88 0.00012 1.95774 1136. RY*( 4) H 88 0.00013 2.00747 1137. RY*( 5) H 88 0.00002 2.64107 1138. RY*( 1) H 89 0.00193 0.59677 1139. RY*( 2) H 89 0.00017 2.08788 1140. RY*( 3) H 89 0.00013 1.96300 1141. RY*( 4) H 89 0.00010 2.17411 1142. RY*( 5) H 89 0.00004 2.67774 1143. RY*( 1) H 90 0.00110 0.94864 1144. RY*( 2) H 90 0.00027 2.00525 1145. RY*( 3) H 90 0.00014 2.00051 1146. RY*( 4) H 90 0.00012 2.06031 1147. RY*( 5) H 90 0.00002 2.49217 1148. RY*( 1) C 91 0.00632 1.34460 1149. RY*( 2) C 91 0.00452 1.08321 1150. RY*( 3) C 91 0.00193 0.89918 1151. RY*( 4) C 91 0.00176 1.48185 1152. RY*( 5) C 91 0.00064 2.23957 1153. RY*( 6) C 91 0.00058 2.11093 1154. RY*( 7) C 91 0.00053 1.68306 1155. RY*( 8) C 91 0.00040 2.01405 1156. RY*( 9) C 91 0.00032 1.80232 1157. RY*( 10) C 91 0.00016 3.33629 1158. RY*( 11) C 91 0.00008 3.17608 1159. RY*( 12) C 91 0.00005 3.31332 1160. RY*( 13) C 91 0.00005 3.11588 1161. RY*( 14) C 91 0.00005 3.15866 1162. RY*( 15) C 91 0.00006 3.04704 1163. RY*( 16) C 91 0.00001 2.98697 1164. RY*( 17) C 91 0.00001 22.12573 1165. RY*( 18) C 91 0.00001 3.40233 1166. RY*( 1) C 92 0.00675 1.35464 1167. RY*( 2) C 92 0.00441 1.16443 1168. RY*( 3) C 92 0.00398 0.81731 1169. RY*( 4) C 92 0.00191 1.12733 1170. RY*( 5) C 92 0.00066 2.70945 1171. RY*( 6) C 92 0.00054 2.56943 1172. RY*( 7) C 92 0.00038 3.51029 1173. RY*( 8) C 92 0.00027 2.05669 1174. RY*( 9) C 92 0.00025 1.76301 1175. RY*( 10) C 92 0.00013 3.06806 1176. RY*( 11) C 92 0.00013 2.82338 1177. RY*( 12) C 92 0.00009 2.59595 1178. RY*( 13) C 92 0.00005 2.43334 1179. RY*( 14) C 92 0.00005 3.61825 1180. RY*( 15) C 92 0.00003 3.57289 1181. RY*( 16) C 92 0.00001 2.97496 1182. RY*( 17) C 92 0.00001 20.63277 1183. RY*( 18) C 92 0.00001 3.59440 1184. RY*( 1) C 93 0.00532 1.40746 1185. RY*( 2) C 93 0.00185 1.31041 1186. RY*( 3) C 93 0.00097 0.54704 1187. RY*( 4) C 93 0.00075 1.62898 1188. RY*( 5) C 93 0.00047 2.19539 1189. RY*( 6) C 93 0.00042 2.08160 1190. RY*( 7) C 93 0.00027 2.90371 1191. RY*( 8) C 93 0.00016 2.83809 1192. RY*( 9) C 93 0.00013 4.38088 1193. RY*( 10) C 93 0.00009 1.08386 1194. RY*( 11) C 93 0.00003 2.84631 1195. RY*( 12) C 93 0.00003 3.68705 1196. RY*( 13) C 93 0.00002 2.29562 1197. RY*( 14) C 93 0.00001 2.92175 1198. RY*( 15) C 93 0.00000 3.16384 1199. RY*( 16) C 93 0.00001 19.19472 1200. RY*( 17) C 93 0.00000 3.31103 1201. RY*( 18) C 93 0.00000 2.78468 1202. RY*( 1) H 94 0.00305 0.55414 1203. RY*( 2) H 94 0.00027 2.35303 1204. RY*( 3) H 94 0.00027 1.90349 1205. RY*( 4) H 94 0.00007 2.56164 1206. RY*( 5) H 94 0.00003 2.78778 1207. RY*( 1) C 95 0.00545 1.44711 1208. RY*( 2) C 95 0.00189 1.46872 1209. RY*( 3) C 95 0.00097 0.53448 1210. RY*( 4) C 95 0.00068 2.37876 1211. RY*( 5) C 95 0.00046 2.47204 1212. RY*( 6) C 95 0.00025 2.17818 1213. RY*( 7) C 95 0.00018 3.27184 1214. RY*( 8) C 95 0.00009 1.75043 1215. RY*( 9) C 95 0.00006 3.34559 1216. RY*( 10) C 95 0.00003 1.88456 1217. RY*( 11) C 95 0.00004 1.84060 1218. RY*( 12) C 95 0.00003 2.51982 1219. RY*( 13) C 95 0.00002 4.58457 1220. RY*( 14) C 95 0.00001 3.14067 1221. RY*( 15) C 95 0.00001 3.05390 1222. RY*( 16) C 95 0.00000 3.45368 1223. RY*( 17) C 95 0.00000 16.70318 1224. RY*( 18) C 95 0.00000 3.12224 1225. RY*( 1) H 96 0.00185 0.53119 1226. RY*( 2) H 96 0.00023 1.87936 1227. RY*( 3) H 96 0.00021 2.20818 1228. RY*( 4) H 96 0.00006 2.51736 1229. RY*( 5) H 96 0.00004 2.75153 1230. RY*( 1) C 97 0.00532 1.40723 1231. RY*( 2) C 97 0.00186 1.33916 1232. RY*( 3) C 97 0.00106 0.58137 1233. RY*( 4) C 97 0.00079 1.50913 1234. RY*( 5) C 97 0.00046 2.24087 1235. RY*( 6) C 97 0.00044 2.12690 1236. RY*( 7) C 97 0.00026 2.88035 1237. RY*( 8) C 97 0.00017 2.61459 1238. RY*( 9) C 97 0.00013 4.41574 1239. RY*( 10) C 97 0.00009 1.44757 1240. RY*( 11) C 97 0.00003 3.12795 1241. RY*( 12) C 97 0.00002 3.70960 1242. RY*( 13) C 97 0.00002 2.25256 1243. RY*( 14) C 97 0.00001 2.51530 1244. RY*( 15) C 97 0.00001 2.78494 1245. RY*( 16) C 97 0.00000 3.50821 1246. RY*( 17) C 97 0.00000 3.40025 1247. RY*( 18) C 97 0.00001 18.76165 1248. RY*( 1) H 98 0.00296 0.54880 1249. RY*( 2) H 98 0.00028 2.33757 1250. RY*( 3) H 98 0.00027 1.91934 1251. RY*( 4) H 98 0.00007 2.55500 1252. RY*( 5) H 98 0.00004 2.79240 1253. RY*( 1) C 99 0.00665 1.30884 1254. RY*( 2) C 99 0.00443 1.20966 1255. RY*( 3) C 99 0.00389 0.84876 1256. RY*( 4) C 99 0.00206 1.04512 1257. RY*( 5) C 99 0.00065 2.71404 1258. RY*( 6) C 99 0.00049 2.58583 1259. RY*( 7) C 99 0.00042 3.37959 1260. RY*( 8) C 99 0.00028 1.90964 1261. RY*( 9) C 99 0.00028 2.17234 1262. RY*( 10) C 99 0.00014 3.05965 1263. RY*( 11) C 99 0.00010 2.64995 1264. RY*( 12) C 99 0.00010 2.77311 1265. RY*( 13) C 99 0.00006 3.82624 1266. RY*( 14) C 99 0.00004 2.30308 1267. RY*( 15) C 99 0.00004 3.53879 1268. RY*( 16) C 99 0.00000 2.97352 1269. RY*( 17) C 99 0.00001 20.77910 1270. RY*( 18) C 99 0.00001 3.45502 1271. RY*( 1) C 100 0.00581 0.96487 1272. RY*( 2) C 100 0.00189 1.07178 1273. RY*( 3) C 100 0.00170 1.07203 1274. RY*( 4) C 100 0.00060 2.20441 1275. RY*( 5) C 100 0.00049 2.00516 1276. RY*( 6) C 100 0.00038 2.79894 1277. RY*( 7) C 100 0.00026 1.89611 1278. RY*( 8) C 100 0.00025 2.99422 1279. RY*( 9) C 100 0.00018 1.44579 1280. RY*( 10) C 100 0.00017 2.32625 1281. RY*( 11) C 100 0.00012 2.59822 1282. RY*( 12) C 100 0.00009 2.61132 1283. RY*( 13) C 100 0.00006 3.56428 1284. RY*( 14) C 100 0.00004 2.64286 1285. RY*( 15) C 100 0.00001 4.04685 1286. RY*( 16) C 100 0.00002 3.12895 1287. RY*( 17) C 100 0.00002 4.48324 1288. RY*( 18) C 100 0.00000 20.01382 1289. RY*( 1) H 101 0.00614 0.72531 1290. RY*( 2) H 101 0.00019 2.49963 1291. RY*( 3) H 101 0.00019 2.27248 1292. RY*( 4) H 101 0.00015 2.44304 1293. RY*( 5) H 101 0.00007 3.03734 1294. RY*( 1) C 102 0.00276 0.72457 1295. RY*( 2) C 102 0.00197 0.77991 1296. RY*( 3) C 102 0.00064 0.95228 1297. RY*( 4) C 102 0.00026 1.35025 1298. RY*( 5) C 102 0.00016 1.52478 1299. RY*( 6) C 102 0.00012 1.78684 1300. RY*( 7) C 102 0.00010 1.22691 1301. RY*( 8) C 102 0.00008 1.70589 1302. RY*( 9) C 102 0.00005 1.22561 1303. RY*( 10) C 102 0.00001 3.31508 1304. RY*( 11) C 102 0.00002 2.73996 1305. RY*( 12) C 102 0.00000 3.56758 1306. RY*( 13) C 102 0.00000 22.40290 1307. RY*( 14) C 102 0.00001 3.57553 1308. RY*( 15) C 102 0.00001 3.15960 1309. RY*( 16) C 102 0.00000 3.29369 1310. RY*( 17) C 102 0.00001 2.79559 1311. RY*( 18) C 102 0.00001 3.10842 1312. RY*( 1) H 103 0.00203 0.86931 1313. RY*( 2) H 103 0.00025 2.03909 1314. RY*( 3) H 103 0.00013 1.94858 1315. RY*( 4) H 103 0.00010 2.10410 1316. RY*( 5) H 103 0.00005 2.75541 1317. RY*( 1) H 104 0.00183 0.69814 1318. RY*( 2) H 104 0.00016 1.98262 1319. RY*( 3) H 104 0.00014 2.15745 1320. RY*( 4) H 104 0.00009 1.97610 1321. RY*( 5) H 104 0.00003 2.73265 1322. RY*( 1) H 105 0.00164 0.72549 1323. RY*( 2) H 105 0.00018 2.15753 1324. RY*( 3) H 105 0.00012 1.94821 1325. RY*( 4) H 105 0.00011 2.01729 1326. RY*( 5) H 105 0.00002 2.61977 1327. RY*( 1) C 106 0.00296 0.77775 1328. RY*( 2) C 106 0.00186 0.89241 1329. RY*( 3) C 106 0.00067 1.05480 1330. RY*( 4) C 106 0.00032 1.25715 1331. RY*( 5) C 106 0.00024 1.01035 1332. RY*( 6) C 106 0.00014 1.33273 1333. RY*( 7) C 106 0.00014 1.95645 1334. RY*( 8) C 106 0.00009 1.67344 1335. RY*( 9) C 106 0.00007 2.26666 1336. RY*( 10) C 106 0.00003 2.25644 1337. RY*( 11) C 106 0.00001 2.91546 1338. RY*( 12) C 106 0.00001 3.32299 1339. RY*( 13) C 106 0.00001 3.05615 1340. RY*( 14) C 106 0.00001 3.05830 1341. RY*( 15) C 106 0.00001 3.16519 1342. RY*( 16) C 106 0.00001 3.26142 1343. RY*( 17) C 106 0.00000 3.40957 1344. RY*( 18) C 106 0.00000 22.72632 1345. RY*( 1) H 107 0.00283 0.56674 1346. RY*( 2) H 107 0.00032 2.24640 1347. RY*( 3) H 107 0.00016 2.18687 1348. RY*( 4) H 107 0.00008 2.00922 1349. RY*( 5) H 107 0.00005 2.83694 1350. RY*( 1) H 108 0.00278 0.63252 1351. RY*( 2) H 108 0.00029 2.19165 1352. RY*( 3) H 108 0.00014 2.19302 1353. RY*( 4) H 108 0.00010 2.11777 1354. RY*( 5) H 108 0.00005 2.79766 1355. RY*( 1) H 109 0.00162 0.68490 1356. RY*( 2) H 109 0.00023 2.00574 1357. RY*( 3) H 109 0.00018 2.01335 1358. RY*( 4) H 109 0.00015 2.11949 1359. RY*( 5) H 109 0.00002 2.70604 1360. RY*( 1) C 110 0.00554 0.98873 1361. RY*( 2) C 110 0.00223 1.04290 1362. RY*( 3) C 110 0.00176 1.10571 1363. RY*( 4) C 110 0.00067 2.31700 1364. RY*( 5) C 110 0.00056 1.59080 1365. RY*( 6) C 110 0.00042 2.97770 1366. RY*( 7) C 110 0.00028 2.11099 1367. RY*( 8) C 110 0.00025 2.81174 1368. RY*( 9) C 110 0.00022 2.51116 1369. RY*( 10) C 110 0.00017 1.41313 1370. RY*( 11) C 110 0.00011 2.06548 1371. RY*( 12) C 110 0.00011 2.80386 1372. RY*( 13) C 110 0.00005 2.13477 1373. RY*( 14) C 110 0.00006 4.47827 1374. RY*( 15) C 110 0.00002 3.74203 1375. RY*( 16) C 110 0.00002 3.38660 1376. RY*( 17) C 110 0.00001 3.49392 1377. RY*( 18) C 110 0.00000 21.25023 1378. RY*( 1) H 111 0.00706 0.89534 1379. RY*( 2) H 111 0.00029 2.67119 1380. RY*( 3) H 111 0.00019 2.30215 1381. RY*( 4) H 111 0.00015 2.44580 1382. RY*( 5) H 111 0.00007 3.05730 1383. RY*( 1) C 112 0.00293 0.73005 1384. RY*( 2) C 112 0.00217 0.80481 1385. RY*( 3) C 112 0.00074 0.98624 1386. RY*( 4) C 112 0.00030 1.17291 1387. RY*( 5) C 112 0.00020 1.08226 1388. RY*( 6) C 112 0.00014 2.23289 1389. RY*( 7) C 112 0.00014 1.24006 1390. RY*( 8) C 112 0.00008 1.78901 1391. RY*( 9) C 112 0.00006 2.52608 1392. RY*( 10) C 112 0.00002 2.75119 1393. RY*( 11) C 112 0.00003 1.80330 1394. RY*( 12) C 112 0.00000 3.18380 1395. RY*( 13) C 112 0.00000 3.25050 1396. RY*( 14) C 112 0.00000 3.56564 1397. RY*( 15) C 112 0.00000 22.18295 1398. RY*( 16) C 112 0.00000 3.52152 1399. RY*( 17) C 112 0.00001 3.26738 1400. RY*( 18) C 112 0.00000 3.41657 1401. RY*( 1) H 113 0.00169 0.67681 1402. RY*( 2) H 113 0.00024 2.02823 1403. RY*( 3) H 113 0.00014 2.17948 1404. RY*( 4) H 113 0.00012 1.95481 1405. RY*( 5) H 113 0.00002 2.66133 1406. RY*( 1) H 114 0.00167 0.62613 1407. RY*( 2) H 114 0.00021 2.04659 1408. RY*( 3) H 114 0.00012 2.17780 1409. RY*( 4) H 114 0.00012 2.08563 1410. RY*( 5) H 114 0.00003 2.69628 1411. RY*( 1) H 115 0.00235 0.70763 1412. RY*( 2) H 115 0.00020 2.47112 1413. RY*( 3) H 115 0.00014 2.00762 1414. RY*( 4) H 115 0.00011 2.20953 1415. RY*( 5) H 115 0.00004 2.64562 1416. RY*( 1) C 116 0.00295 0.71304 1417. RY*( 2) C 116 0.00180 0.83125 1418. RY*( 3) C 116 0.00065 0.98586 1419. RY*( 4) C 116 0.00026 1.37367 1420. RY*( 5) C 116 0.00018 1.19059 1421. RY*( 6) C 116 0.00014 1.80367 1422. RY*( 7) C 116 0.00010 1.20523 1423. RY*( 8) C 116 0.00008 2.41623 1424. RY*( 9) C 116 0.00004 1.20251 1425. RY*( 10) C 116 0.00003 2.64326 1426. RY*( 11) C 116 0.00001 2.28442 1427. RY*( 12) C 116 0.00000 3.41174 1428. RY*( 13) C 116 0.00000 3.20057 1429. RY*( 14) C 116 0.00000 3.32152 1430. RY*( 15) C 116 0.00001 3.04657 1431. RY*( 16) C 116 0.00000 3.50745 1432. RY*( 17) C 116 0.00000 22.69800 1433. RY*( 18) C 116 0.00000 3.37054 1434. RY*( 1) H 117 0.00125 0.76786 1435. RY*( 2) H 117 0.00019 2.11701 1436. RY*( 3) H 117 0.00014 1.97968 1437. RY*( 4) H 117 0.00011 2.10727 1438. RY*( 5) H 117 0.00003 2.66130 1439. RY*( 1) H 118 0.00167 0.64028 1440. RY*( 2) H 118 0.00017 2.04989 1441. RY*( 3) H 118 0.00014 2.03270 1442. RY*( 4) H 118 0.00011 2.18642 1443. RY*( 5) H 118 0.00004 2.63942 1444. RY*( 1) H 119 0.00152 0.72824 1445. RY*( 2) H 119 0.00020 2.17054 1446. RY*( 3) H 119 0.00013 1.95072 1447. RY*( 4) H 119 0.00011 1.98655 1448. RY*( 5) H 119 0.00002 2.62847 1449. BD*( 1)Sn 1 - P 2 0.03643 0.11615 1450. BD*( 1)Sn 1 - P 61 0.10405 -0.04374 194(g),1499(r),200(g) 1451. BD*( 1) P 2 - C 3 0.04824 0.16687 1452. BD*( 1) P 2 - C 32 0.05954 0.17642 1453. BD*( 1) C 3 - C 4 0.03349 0.50524 1454. BD*( 1) C 3 - C 11 0.03743 0.50871 1455. BD*( 2) C 3 - C 11 0.38536 0.01445 1463(v),1486(r),1457(v) 194(r),1477(v),1478(v) 330(g),1452(v),1449(v) 307(v) 1456. BD*( 1) C 4 - C 5 0.02806 0.51762 1457. BD*( 2) C 4 - C 5 0.33804 0.02167 1463(v),1455(v),261(g) 1468(v),1469(v) 1458. BD*( 1) C 4 - C 12 0.03533 0.37326 1459. BD*( 1) C 5 - H 6 0.01705 0.39908 1460. BD*( 1) C 5 - C 7 0.01605 0.52325 1461. BD*( 1) C 7 - H 8 0.01545 0.39170 1462. BD*( 1) C 7 - C 9 0.01612 0.52586 1463. BD*( 2) C 7 - C 9 0.33574 0.01698 1455(v),1457(v),284(g) 307(g) 1464. BD*( 1) C 9 - H 10 0.01744 0.39673 1465. BD*( 1) C 9 - C 11 0.02840 0.51333 1466. BD*( 1) C 11 - C 22 0.03515 0.37304 1467. BD*( 1) C 12 - H 13 0.02819 0.39552 1468. BD*( 1) C 12 - C 14 0.02006 0.32555 1469. BD*( 1) C 12 - C 18 0.01786 0.33110 1470. BD*( 1) C 14 - H 15 0.00941 0.35874 1471. BD*( 1) C 14 - H 16 0.00901 0.36253 1472. BD*( 1) C 14 - H 17 0.00909 0.37597 1473. BD*( 1) C 18 - H 19 0.00661 0.36396 1474. BD*( 1) C 18 - H 20 0.00667 0.35962 1475. BD*( 1) C 18 - H 21 0.01061 0.35507 1476. BD*( 1) C 22 - H 23 0.02434 0.41057 1477. BD*( 1) C 22 - C 24 0.01929 0.33241 1478. BD*( 1) C 22 - C 28 0.01847 0.32658 1479. BD*( 1) C 24 - H 25 0.00950 0.36265 1480. BD*( 1) C 24 - H 26 0.00753 0.36471 1481. BD*( 1) C 24 - H 27 0.00678 0.39236 1482. BD*( 1) C 28 - H 29 0.00691 0.37366 1483. BD*( 1) C 28 - H 30 0.00716 0.35891 1484. BD*( 1) C 28 - H 31 0.01021 0.36152 1485. BD*( 1) C 32 - C 33 0.03508 0.50845 1486. BD*( 2) C 32 - C 33 0.39974 0.01448 1492(v),1455(r),1497(v) 1500(v),1451(v),543(g) 194(r),1501(v),527(g) 1487. BD*( 1) C 32 - C 40 0.03155 0.50136 1488. BD*( 1) C 33 - C 34 0.02736 0.51314 1489. BD*( 1) C 33 - C 41 0.03570 0.37434 1490. BD*( 1) C 34 - H 35 0.01712 0.39699 1491. BD*( 1) C 34 - C 36 0.01605 0.52549 1492. BD*( 2) C 34 - C 36 0.34352 0.01658 1486(v),1497(v),585(g) 562(g) 1493. BD*( 1) C 36 - H 37 0.01550 0.39154 1494. BD*( 1) C 36 - C 38 0.01627 0.52581 1495. BD*( 1) C 38 - H 39 0.01733 0.39811 1496. BD*( 1) C 38 - C 40 0.02755 0.51631 1497. BD*( 2) C 38 - C 40 0.33603 0.02101 1492(v),1486(v),608(g) 1509(v),1510(v) 1498. BD*( 1) C 40 - C 51 0.03467 0.37165 1499. BD*( 1) C 41 - H 42 0.05172 0.37127 1500. BD*( 1) C 41 - C 43 0.02185 0.33207 1501. BD*( 1) C 41 - C 47 0.01821 0.32211 1502. BD*( 1) C 43 - H 44 0.00912 0.35659 1503. BD*( 1) C 43 - H 45 0.00821 0.36935 1504. BD*( 1) C 43 - H 46 0.00647 0.37420 1505. BD*( 1) C 47 - H 48 0.00670 0.36133 1506. BD*( 1) C 47 - H 49 0.00717 0.35712 1507. BD*( 1) C 47 - H 50 0.01009 0.35106 1508. BD*( 1) C 51 - H 52 0.02555 0.41115 1509. BD*( 1) C 51 - C 53 0.01830 0.33405 1510. BD*( 1) C 51 - C 57 0.01834 0.33173 1511. BD*( 1) C 53 - H 54 0.00985 0.36385 1512. BD*( 1) C 53 - H 55 0.00752 0.36606 1513. BD*( 1) C 53 - H 56 0.00664 0.39301 1514. BD*( 1) C 57 - H 58 0.00639 0.36888 1515. BD*( 1) C 57 - H 59 0.00688 0.36273 1516. BD*( 1) C 57 - H 60 0.00968 0.36160 1517. BD*( 1) P 61 - C 62 0.06308 0.18952 1518. BD*( 1) P 61 - C 91 0.10356 0.18124 194(v),826(g),198(v),1555(v) 825(g),1564(v) 1519. BD*( 1) C 62 - C 63 0.03612 0.49472 1520. BD*( 1) C 62 - C 70 0.03601 0.49342 1521. BD*( 2) C 62 - C 70 0.39813 0.00609 1529(v),1523(v),1552(r) 1518(v),1544(v),954(g) 1543(v),848(g),931(v) 1450(v) 1522. BD*( 1) C 63 - C 64 0.02771 0.51072 1523. BD*( 2) C 63 - C 64 0.32883 0.01490 1529(v),1521(v),885(g) 1534(v),1563(r),1535(v) 1524. BD*( 1) C 63 - C 71 0.03461 0.37347 1525. BD*( 1) C 64 - H 65 0.01726 0.39164 1526. BD*( 1) C 64 - C 66 0.01604 0.51598 1527. BD*( 1) C 66 - H 67 0.01536 0.38583 1528. BD*( 1) C 66 - C 68 0.01607 0.51756 1529. BD*( 2) C 66 - C 68 0.33337 0.01012 1521(v),1523(v),908(g) 931(g) 1530. BD*( 1) C 68 - H 69 0.01718 0.38993 1531. BD*( 1) C 68 - C 70 0.02713 0.50703 1532. BD*( 1) C 70 - C 81 0.03501 0.36235 1533. BD*( 1) C 71 - H 72 0.02639 0.39593 1534. BD*( 1) C 71 - C 73 0.01851 0.32862 1535. BD*( 1) C 71 - C 77 0.01818 0.32740 1536. BD*( 1) C 73 - H 74 0.00966 0.35892 1537. BD*( 1) C 73 - H 75 0.00750 0.36305 1538. BD*( 1) C 73 - H 76 0.00675 0.38839 1539. BD*( 1) C 77 - H 78 0.00636 0.36494 1540. BD*( 1) C 77 - H 79 0.00695 0.35911 1541. BD*( 1) C 77 - H 80 0.00967 0.35678 1542. BD*( 1) C 81 - H 82 0.02984 0.38954 1543. BD*( 1) C 81 - C 83 0.01939 0.31877 1544. BD*( 1) C 81 - C 87 0.01942 0.31995 1545. BD*( 1) C 83 - H 84 0.00746 0.37052 1546. BD*( 1) C 83 - H 85 0.00715 0.35370 1547. BD*( 1) C 83 - H 86 0.01056 0.35273 1548. BD*( 1) C 87 - H 88 0.01003 0.35523 1549. BD*( 1) C 87 - H 89 0.00758 0.35305 1550. BD*( 1) C 87 - H 90 0.00848 0.37388 1551. BD*( 1) C 91 - C 92 0.03344 0.49338 1552. BD*( 2) C 91 - C 92 0.39756 0.00768 1558(v),1563(v),1521(r) 1450(v),194(r),1566(v) 1517(v),1567(v),1168(g) 1186(v) 1553. BD*( 1) C 91 - C 99 0.03420 0.49109 1554. BD*( 1) C 92 - C 93 0.02668 0.50893 1555. BD*( 1) C 92 - C 100 0.03415 0.36701 1556. BD*( 1) C 93 - H 94 0.01728 0.39280 1557. BD*( 1) C 93 - C 95 0.01622 0.52030 1558. BD*( 2) C 93 - C 95 0.33515 0.01188 1563(v),1552(v),1209(g) 1186(g) 1559. BD*( 1) C 95 - H 96 0.01548 0.38664 1560. BD*( 1) C 95 - C 97 0.01619 0.51901 1561. BD*( 1) C 97 - H 98 0.01728 0.39305 1562. BD*( 1) C 97 - C 99 0.02722 0.50897 1563. BD*( 2) C 97 - C 99 0.33418 0.01405 1558(v),1552(v),1232(g) 1575(v),1523(r),1576(v) 1564. BD*( 1) C 99 - C 110 0.03472 0.37136 1565. BD*( 1) C 100 - H 101 0.02491 0.40186 1566. BD*( 1) C 100 - C 102 0.01824 0.32296 1567. BD*( 1) C 100 - C 106 0.01699 0.32709 1568. BD*( 1) C 102 - H 103 0.00723 0.37796 1569. BD*( 1) C 102 - H 104 0.00791 0.36236 1570. BD*( 1) C 102 - H 105 0.00946 0.35601 1571. BD*( 1) C 106 - H 107 0.00760 0.36939 1572. BD*( 1) C 106 - H 108 0.00718 0.38404 1573. BD*( 1) C 106 - H 109 0.01079 0.36338 1574. BD*( 1) C 110 - H 111 0.02495 0.40267 1575. BD*( 1) C 110 - C 112 0.01852 0.32557 1576. BD*( 1) C 110 - C 116 0.01795 0.32298 1577. BD*( 1) C 112 - H 113 0.00942 0.35901 1578. BD*( 1) C 112 - H 114 0.00772 0.36305 1579. BD*( 1) C 112 - H 115 0.00704 0.39181 1580. BD*( 1) C 116 - H 117 0.00656 0.37494 1581. BD*( 1) C 116 - H 118 0.00706 0.35863 1582. BD*( 1) C 116 - H 119 0.00987 0.35795 ------------------------------- Total Lewis 428.05660 ( 98.1781%) Valence non-Lewis 7.11453 ( 1.6318%) Rydberg non-Lewis 0.82887 ( 0.1901%) ------------------------------- Total unit 1 436.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 164 135 181 169 158 152 178 174 182 140 Sorting of NBOs: 186 190 187 170 175 146 149 153 172 161 Sorting of NBOs: 157 184 145 141 160 179 173 180 171 143 Sorting of NBOs: 185 183 155 147 188 148 177 192 159 154 Sorting of NBOs: 151 144 142 156 163 191 176 189 150 162 Sorting of NBOs: 165 136 168 166 167 139 137 138 80 109 Sorting of NBOs: 112 78 103 14 43 46 72 105 71 12 Sorting of NBOs: 74 83 114 37 106 6 8 40 39 48 Sorting of NBOs: 5 17 41 84 116 76 107 53 10 18 Sorting of NBOs: 52 95 96 50 21 87 128 118 20 127 Sorting of NBOs: 30 86 62 119 29 61 70 69 4 3 Sorting of NBOs: 79 111 82 77 113 108 45 13 42 16 Sorting of NBOs: 11 47 97 59 99 57 58 98 100 102 Sorting of NBOs: 55 101 120 27 134 24 93 132 23 122 Sorting of NBOs: 36 54 133 25 56 121 26 92 22 51 Sorting of NBOs: 34 91 35 68 125 131 129 88 123 130 Sorting of NBOs: 90 94 89 67 66 31 126 124 32 63 Sorting of NBOs: 33 65 64 28 85 117 19 60 196 195 Sorting of NBOs: 1 193 81 73 110 104 75 115 44 15 Sorting of NBOs: 38 7 9 49 2 1450 1521 1552 1529 1558 Sorting of NBOs: 194 1563 1455 1486 1523 1492 1463 1497 1457 1449 Sorting of NBOs: 1451 1452 1518 1517 1543 1544 1501 1566 1576 1468 Sorting of NBOs: 1575 1478 1567 1535 1534 1469 1510 1500 1477 1509 Sorting of NBOs: 1507 1547 1549 1546 1475 1548 1570 1502 1541 1506 Sorting of NBOs: 1582 1581 1470 1483 1536 1577 1540 1474 1505 1484 Sorting of NBOs: 1516 1532 1569 1471 1479 1515 1537 1578 1573 1511 Sorting of NBOs: 1473 1480 1539 1512 1555 1514 1503 1571 1545 1499 Sorting of NBOs: 1564 1498 1466 1458 1524 1482 1550 1504 1489 1580 Sorting of NBOs: 1472 1568 1572 1527 1559 1538 1542 1530 1493 1525 Sorting of NBOs: 1461 1579 1481 1556 1513 1561 1467 1533 1464 1490 Sorting of NBOs: 1495 1459 1565 1574 1476 1508 1553 1551 1520 1519 Sorting of NBOs: 1487 197 1453 1531 1485 1454 1554 1562 1522 1488 Sorting of NBOs: 1465 1526 1496 1528 1456 1560 1557 1460 1491 1494 Sorting of NBOs: 1462 924 908 1225 585 300 1209 601 901 323 Sorting of NBOs: 284 947 277 1186 624 578 1248 1202 698 815 Sorting of NBOs: 307 514 1345 782 1016 1232 1044 931 198 608 Sorting of NBOs: 387 885 1049 1138 420 481 1406 665 688 1350 Sorting of NBOs: 1105 1439 1011 1133 810 787 1401 397 693 777 Sorting of NBOs: 486 1355 476 721 828 204 1021 1317 425 703 Sorting of NBOs: 827 830 1115 792 1082 402 1026 1411 392 1416 Sorting of NBOs: 820 491 458 704 1294 759 1289 430 1322 1054 Sorting of NBOs: 1444 519 993 1383 562 369 201 199 261 954 Sorting of NBOs: 1110 988 206 1083 1434 543 670 403 1327 453 Sorting of NBOs: 1295 754 726 793 1027 731 1077 364 760 459 Sorting of NBOs: 492 202 1384 994 1168 1116 509 1100 330 1417 Sorting of NBOs: 671 1255 370 826 242 1312 738 1084 1328 1378 Sorting of NBOs: 1150 849 867 1028 673 1117 437 460 404 205 Sorting of NBOs: 1143 705 1296 736 493 1119 1059 1271 970 631 Sorting of NBOs: 346 995 435 647 1418 1385 1360 794 831 761 Sorting of NBOs: 347 848 1060 1331 672 436 708 203 630 971 Sorting of NBOs: 1361 972 1256 648 1061 737 224 1329 243 765 Sorting of NBOs: 331 1272 1273 632 1387 1149 1193 866 371 868 Sorting of NBOs: 226 938 997 348 374 1362 462 372 207 1169 Sorting of NBOs: 763 649 955 999 1167 545 1386 526 996 1118 Sorting of NBOs: 1420 329 1424 495 1422 1254 832 953 1302 1300 Sorting of NBOs: 798 244 268 497 1389 464 525 1330 706 461 Sorting of NBOs: 260 569 561 1089 675 544 762 709 892 674 Sorting of NBOs: 223 1086 1253 1185 1090 373 494 527 1085 607 Sorting of NBOs: 407 930 884 208 328 306 1332 865 629 1231 Sorting of NBOs: 524 1148 1297 1032 825 1166 952 241 1031 1419 Sorting of NBOs: 405 336 847 225 378 929 745 542 606 795 Sorting of NBOs: 1230 1184 883 560 259 1369 305 1121 1029 678 Sorting of NBOs: 291 906 650 1279 1207 1239 615 282 583 314 Sorting of NBOs: 907 1208 410 872 1002 584 283 1151 797 376 Sorting of NBOs: 1233 886 1298 979 308 829 677 408 959 609 Sorting of NBOs: 833 850 1034 351 1364 563 636 796 230 1187 Sorting of NBOs: 262 1129 932 1069 800 1334 1154 1030 1301 740 Sorting of NBOs: 913 592 443 229 1214 444 1174 855 530 711 Sorting of NBOs: 500 1299 1087 1390 1156 1393 1421 744 1217 496 Sorting of NBOs: 375 915 852 925 983 301 602 710 1226 411 Sorting of NBOs: 1216 531 289 406 949 1277 903 1204 465 248 Sorting of NBOs: 1260 279 1250 228 590 580 690 812 594 1324 Sorting of NBOs: 1314 1446 325 626 1051 1404 1102 1333 1014 1135 Sorting of NBOs: 521 516 822 1040 1046 479 1140 1088 1113 780 Sorting of NBOs: 656 1320 1018 1436 1056 1318 1065 1000 1447 918 Sorting of NBOs: 784 522 1057 1112 934 1107 467 974 529 511 Sorting of NBOs: 749 723 1145 817 768 789 1275 1144 1356 1023 Sorting of NBOs: 1136 1413 1106 734 1348 428 1357 1155 488 728 Sorting of NBOs: 1012 1063 659 1325 422 778 823 477 395 854 Sorting of NBOs: 1402 729 1441 1050 388 1313 431 427 724 732 Sorting of NBOs: 432 433 1407 439 1440 853 482 1173 1017 1146 Sorting of NBOs: 393 1122 549 783 389 816 1370 976 700 1045 Sorting of NBOs: 426 423 515 399 293 512 1189 733 1409 727 Sorting of NBOs: 1139 210 390 811 231 1071 689 1055 1134 1315 Sorting of NBOs: 1111 565 821 1047 1437 438 802 1103 1153 1366 Sorting of NBOs: 421 888 1435 1353 1358 510 483 818 813 1235 Sorting of NBOs: 520 1372 400 352 394 766 722 263 484 779 Sorting of NBOs: 1319 1323 478 264 653 310 1013 916 1445 1261 Sorting of NBOs: 790 1141 1024 588 611 1408 1212 1403 707 489 Sorting of NBOs: 1442 1347 695 463 1351 845 699 1352 517 764 Sorting of NBOs: 1188 1052 1101 1120 998 213 1274 1227 1414 696 Sorting of NBOs: 926 691 1108 1019 285 1123 610 603 302 218 Sorting of NBOs: 887 785 1388 980 564 532 933 1152 1234 349 Sorting of NBOs: 973 911 215 356 1346 216 1242 651 309 1336 Sorting of NBOs: 667 1335 552 1291 1070 990 366 756 398 1426 Sorting of NBOs: 355 278 1079 851 579 676 1068 1067 875 1196 Sorting of NBOs: 499 287 839 1380 1266 586 637 324 625 1363 Sorting of NBOs: 909 1280 312 981 617 1036 655 1249 640 1062 Sorting of NBOs: 409 713 948 902 1203 694 668 271 446 337 Sorting of NBOs: 455 747 1210 840 658 249 1001 1423 1080 456 Sorting of NBOs: 367 358 547 1178 701 757 1022 442 253 487 Sorting of NBOs: 1292 365 1381 1091 989 1033 965 742 666 788 Sorting of NBOs: 454 746 1412 1211 806 377 873 910 466 712 Sorting of NBOs: 755 613 1147 895 991 1290 767 286 587 1368 Sorting of NBOs: 211 1243 927 960 1228 1218 604 957 303 1391 Sorting of NBOs: 246 448 513 528 227 735 904 1078 1251 950 Sorting of NBOs: 280 326 627 1205 505 581 1171 634 890 894 Sorting of NBOs: 434 1258 251 1058 335 1177 1281 573 920 354 Sorting of NBOs: 834 498 1282 1237 265 824 523 1326 357 870 Sorting of NBOs: 1448 490 429 814 791 401 1443 1137 1284 1425 Sorting of NBOs: 1415 652 1005 1025 1263 1114 1015 1048 391 566 Sorting of NBOs: 899 1438 1405 518 1109 480 781 835 252 214 Sorting of NBOs: 1379 485 940 1142 1127 819 1053 595 697 963 Sorting of NBOs: 1410 878 702 1359 692 977 1170 1020 341 424 Sorting of NBOs: 1257 799 836 550 546 501 725 956 786 773 Sorting of NBOs: 1321 961 276 1304 350 869 928 1392 304 554 Sorting of NBOs: 1229 396 1316 445 1104 605 234 353 1264 743 Sorting of NBOs: 633 317 470 472 680 1201 1244 951 730 1206 Sorting of NBOs: 333 905 1252 327 1310 281 628 582 1354 1276 Sorting of NBOs: 944 1371 739 212 1367 897 620 535 1066 1176 Sorting of NBOs: 936 978 332 1349 1191 551 771 1194 889 860 Sorting of NBOs: 945 876 1236 962 441 612 440 1190 245 922 Sorting of NBOs: 1337 1197 935 567 379 880 838 412 1064 679 Sorting of NBOs: 533 992 343 296 508 1268 967 1181 311 1365 Sorting of NBOs: 646 238 654 415 1163 539 975 256 862 669 Sorting of NBOs: 1081 1278 266 1094 809 758 368 557 1130 619 Sorting of NBOs: 457 1293 534 570 1430 1162 946 1221 684 1339 Sorting of NBOs: 1382 1340 1262 272 473 1175 571 270 315 250 Sorting of NBOs: 294 1096 599 874 643 297 553 857 1038 273 Sorting of NBOs: 1311 548 941 639 1160 775 1098 1224 1240 1286 Sorting of NBOs: 414 1220 859 741 1007 638 804 600 538 383 Sorting of NBOs: 1132 1161 1308 1198 1341 1158 984 247 1394 536 Sorting of NBOs: 417 1428 776 299 716 618 1125 682 1097 715 Sorting of NBOs: 475 449 801 858 236 413 504 719 597 942 Sorting of NBOs: 209 235 338 254 1395 555 339 856 1342 770 Sorting of NBOs: 474 1399 718 1213 1126 912 589 382 471 805 Sorting of NBOs: 288 1004 1309 1035 1037 233 1043 1128 418 686 Sorting of NBOs: 334 1200 923 879 774 361 1159 1010 1303 914 Sorting of NBOs: 1429 1338 1076 290 232 1157 1099 1215 621 683 Sorting of NBOs: 591 803 1039 507 1009 751 1433 898 772 807 Sorting of NBOs: 1259 644 864 384 574 1375 623 1041 506 541 Sorting of NBOs: 1246 386 1165 661 871 1343 1427 1006 1400 380 Sorting of NBOs: 900 635 575 275 342 720 1124 837 1074 1222 Sorting of NBOs: 663 1270 502 964 681 450 657 882 1095 577 Sorting of NBOs: 714 319 642 359 385 1376 1093 958 419 1431 Sorting of NBOs: 1245 1172 966 240 556 258 255 1398 1008 985 Sorting of NBOs: 559 1267 616 363 969 469 1283 1396 750 1305 Sorting of NBOs: 1180 1307 298 641 1183 321 685 340 662 1179 Sorting of NBOs: 921 322 345 572 318 861 1195 1241 360 1374 Sorting of NBOs: 1072 877 1265 537 893 269 939 1285 596 316 Sorting of NBOs: 660 982 267 937 451 447 1192 593 1238 748 Sorting of NBOs: 313 568 1373 1287 614 891 237 1219 752 292 Sorting of NBOs: 986 1073 917 200 217 842 221 844 841 220 Sorting of NBOs: 219 843 919 295 320 598 1223 576 274 622 Sorting of NBOs: 943 1247 896 1199 1075 344 1288 753 987 452 Sorting of NBOs: 645 1182 664 558 1269 968 881 257 362 239 Sorting of NBOs: 1377 863 540 1164 1397 1306 808 416 503 717 Sorting of NBOs: 1003 1092 1042 1432 687 1131 1344 769 381 468 Sorting of NBOs: 222 846 Reordering of NBOs for storage: 164 135 181 169 158 152 178 174 182 140 Reordering of NBOs for storage: 186 190 187 170 175 146 149 153 172 161 Reordering of NBOs for storage: 157 184 145 141 160 179 173 180 171 143 Reordering of NBOs for storage: 185 183 155 147 188 148 177 192 159 154 Reordering of NBOs for storage: 151 144 142 156 163 191 176 189 150 162 Reordering of NBOs for storage: 165 136 168 166 167 139 137 138 80 109 Reordering of NBOs for storage: 112 78 103 14 43 46 72 105 71 12 Reordering of NBOs for storage: 74 83 114 37 106 6 8 40 39 48 Reordering of NBOs for storage: 5 17 41 84 116 76 107 53 10 18 Reordering of NBOs for storage: 52 95 96 50 21 87 128 118 20 127 Reordering of NBOs for storage: 30 86 62 119 29 61 70 69 4 3 Reordering of NBOs for storage: 79 111 82 77 113 108 45 13 42 16 Reordering of NBOs for storage: 11 47 97 59 99 57 58 98 100 102 Reordering of NBOs for storage: 55 101 120 27 134 24 93 132 23 122 Reordering of NBOs for storage: 36 54 133 25 56 121 26 92 22 51 Reordering of NBOs for storage: 34 91 35 68 125 131 129 88 123 130 Reordering of NBOs for storage: 90 94 89 67 66 31 126 124 32 63 Reordering of NBOs for storage: 33 65 64 28 85 117 19 60 196 195 Reordering of NBOs for storage: 1 193 81 73 110 104 75 115 44 15 Reordering of NBOs for storage: 38 7 9 49 2 1450 1521 1552 1529 1558 Reordering of NBOs for storage: 194 1563 1455 1486 1523 1492 1463 1497 1457 1449 Reordering of NBOs for storage: 1451 1452 1518 1517 1543 1544 1501 1566 1576 1468 Reordering of NBOs for storage: 1575 1478 1567 1535 1534 1469 1510 1500 1477 1509 Reordering of NBOs for storage: 1507 1547 1549 1546 1475 1548 1570 1502 1541 1506 Reordering of NBOs for storage: 1582 1581 1470 1483 1536 1577 1540 1474 1505 1484 Reordering of NBOs for storage: 1516 1532 1569 1471 1479 1515 1537 1578 1573 1511 Reordering of NBOs for storage: 1473 1480 1539 1512 1555 1514 1503 1571 1545 1499 Reordering of NBOs for storage: 1564 1498 1466 1458 1524 1482 1550 1504 1489 1580 Reordering of NBOs for storage: 1472 1568 1572 1527 1559 1538 1542 1530 1493 1525 Reordering of NBOs for storage: 1461 1579 1481 1556 1513 1561 1467 1533 1464 1490 Reordering of NBOs for storage: 1495 1459 1565 1574 1476 1508 1553 1551 1520 1519 Reordering of NBOs for storage: 1487 1453 1531 1485 1454 1554 1562 1522 1488 1465 Reordering of NBOs for storage: 1526 1496 1528 1456 1560 1557 1460 1491 1494 1462 Reordering of NBOs for storage: 197 924 908 1225 585 300 1209 601 901 323 Reordering of NBOs for storage: 284 947 277 1186 624 578 1248 1202 698 815 Reordering of NBOs for storage: 307 514 1345 782 1016 1232 1044 931 198 608 Reordering of NBOs for storage: 387 885 1049 1138 420 481 1406 665 688 1350 Reordering of NBOs for storage: 1105 1439 1011 1133 810 787 1401 397 693 777 Reordering of NBOs for storage: 486 1355 476 721 828 204 1021 1317 425 703 Reordering of NBOs for storage: 827 830 1115 792 1082 402 1026 1411 392 1416 Reordering of NBOs for storage: 820 491 458 704 1294 759 1289 430 1322 1054 Reordering of NBOs for storage: 1444 519 993 1383 562 369 201 199 261 954 Reordering of NBOs for storage: 1110 988 206 1083 1434 543 670 403 1327 453 Reordering of NBOs for storage: 1295 754 726 793 1027 731 1077 364 760 459 Reordering of NBOs for storage: 492 202 1384 994 1168 1116 509 1100 330 1417 Reordering of NBOs for storage: 671 1255 370 826 242 1312 738 1084 1328 1378 Reordering of NBOs for storage: 1150 849 867 1028 673 1117 437 460 404 205 Reordering of NBOs for storage: 1143 705 1296 736 493 1119 1059 1271 970 631 Reordering of NBOs for storage: 346 995 435 647 1418 1385 1360 794 831 761 Reordering of NBOs for storage: 347 848 1060 1331 672 436 708 203 630 971 Reordering of NBOs for storage: 1361 972 1256 648 1061 737 224 1329 243 765 Reordering of NBOs for storage: 331 1272 1273 632 1387 1149 1193 866 371 868 Reordering of NBOs for storage: 226 938 997 348 374 1362 462 372 207 1169 Reordering of NBOs for storage: 763 649 955 999 1167 545 1386 526 996 1118 Reordering of NBOs for storage: 1420 329 1424 495 1422 1254 832 953 1302 1300 Reordering of NBOs for storage: 798 244 268 497 1389 464 525 1330 706 461 Reordering of NBOs for storage: 260 569 561 1089 675 544 762 709 892 674 Reordering of NBOs for storage: 223 1086 1253 1185 1090 373 494 527 1085 607 Reordering of NBOs for storage: 407 930 884 208 328 306 1332 865 629 1231 Reordering of NBOs for storage: 524 1148 1297 1032 825 1166 952 241 1031 1419 Reordering of NBOs for storage: 405 336 847 225 378 929 745 542 606 795 Reordering of NBOs for storage: 1230 1184 883 560 259 1369 305 1121 1029 678 Reordering of NBOs for storage: 291 906 650 1279 1207 1239 615 282 583 314 Reordering of NBOs for storage: 907 1208 410 872 1002 584 283 1151 797 376 Reordering of NBOs for storage: 1233 886 1298 979 308 829 677 408 959 609 Reordering of NBOs for storage: 833 850 1034 351 1364 563 636 796 230 1187 Reordering of NBOs for storage: 262 1129 932 1069 800 1334 1154 1030 1301 740 Reordering of NBOs for storage: 913 592 443 229 1214 444 1174 855 530 711 Reordering of NBOs for storage: 500 1299 1087 1390 1156 1393 1421 744 1217 496 Reordering of NBOs for storage: 375 915 852 925 983 301 602 710 1226 411 Reordering of NBOs for storage: 1216 531 289 406 949 1277 903 1204 465 248 Reordering of NBOs for storage: 1260 279 1250 228 590 580 690 812 594 1324 Reordering of NBOs for storage: 1314 1446 325 626 1051 1404 1102 1333 1014 1135 Reordering of NBOs for storage: 521 516 822 1040 1046 479 1140 1088 1113 780 Reordering of NBOs for storage: 656 1320 1018 1436 1056 1318 1065 1000 1447 918 Reordering of NBOs for storage: 784 522 1057 1112 934 1107 467 974 529 511 Reordering of NBOs for storage: 749 723 1145 817 768 789 1275 1144 1356 1023 Reordering of NBOs for storage: 1136 1413 1106 734 1348 428 1357 1155 488 728 Reordering of NBOs for storage: 1012 1063 659 1325 422 778 823 477 395 854 Reordering of NBOs for storage: 1402 729 1441 1050 388 1313 431 427 724 732 Reordering of NBOs for storage: 432 433 1407 439 1440 853 482 1173 1017 1146 Reordering of NBOs for storage: 393 1122 549 783 389 816 1370 976 700 1045 Reordering of NBOs for storage: 426 423 515 399 293 512 1189 733 1409 727 Reordering of NBOs for storage: 1139 210 390 811 231 1071 689 1055 1134 1315 Reordering of NBOs for storage: 1111 565 821 1047 1437 438 802 1103 1153 1366 Reordering of NBOs for storage: 421 888 1435 1353 1358 510 483 818 813 1235 Reordering of NBOs for storage: 520 1372 400 352 394 766 722 263 484 779 Reordering of NBOs for storage: 1319 1323 478 264 653 310 1013 916 1445 1261 Reordering of NBOs for storage: 790 1141 1024 588 611 1408 1212 1403 707 489 Reordering of NBOs for storage: 1442 1347 695 463 1351 845 699 1352 517 764 Reordering of NBOs for storage: 1188 1052 1101 1120 998 213 1274 1227 1414 696 Reordering of NBOs for storage: 926 691 1108 1019 285 1123 610 603 302 218 Reordering of NBOs for storage: 887 785 1388 980 564 532 933 1152 1234 349 Reordering of NBOs for storage: 973 911 215 356 1346 216 1242 651 309 1336 Reordering of NBOs for storage: 667 1335 552 1291 1070 990 366 756 398 1426 Reordering of NBOs for storage: 355 278 1079 851 579 676 1068 1067 875 1196 Reordering of NBOs for storage: 499 287 839 1380 1266 586 637 324 625 1363 Reordering of NBOs for storage: 909 1280 312 981 617 1036 655 1249 640 1062 Reordering of NBOs for storage: 409 713 948 902 1203 694 668 271 446 337 Reordering of NBOs for storage: 455 747 1210 840 658 249 1001 1423 1080 456 Reordering of NBOs for storage: 367 358 547 1178 701 757 1022 442 253 487 Reordering of NBOs for storage: 1292 365 1381 1091 989 1033 965 742 666 788 Reordering of NBOs for storage: 454 746 1412 1211 806 377 873 910 466 712 Reordering of NBOs for storage: 755 613 1147 895 991 1290 767 286 587 1368 Reordering of NBOs for storage: 211 1243 927 960 1228 1218 604 957 303 1391 Reordering of NBOs for storage: 246 448 513 528 227 735 904 1078 1251 950 Reordering of NBOs for storage: 280 326 627 1205 505 581 1171 634 890 894 Reordering of NBOs for storage: 434 1258 251 1058 335 1177 1281 573 920 354 Reordering of NBOs for storage: 834 498 1282 1237 265 824 523 1326 357 870 Reordering of NBOs for storage: 1448 490 429 814 791 401 1443 1137 1284 1425 Reordering of NBOs for storage: 1415 652 1005 1025 1263 1114 1015 1048 391 566 Reordering of NBOs for storage: 899 1438 1405 518 1109 480 781 835 252 214 Reordering of NBOs for storage: 1379 485 940 1142 1127 819 1053 595 697 963 Reordering of NBOs for storage: 1410 878 702 1359 692 977 1170 1020 341 424 Reordering of NBOs for storage: 1257 799 836 550 546 501 725 956 786 773 Reordering of NBOs for storage: 1321 961 276 1304 350 869 928 1392 304 554 Reordering of NBOs for storage: 1229 396 1316 445 1104 605 234 353 1264 743 Reordering of NBOs for storage: 633 317 470 472 680 1201 1244 951 730 1206 Reordering of NBOs for storage: 333 905 1252 327 1310 281 628 582 1354 1276 Reordering of NBOs for storage: 944 1371 739 212 1367 897 620 535 1066 1176 Reordering of NBOs for storage: 936 978 332 1349 1191 551 771 1194 889 860 Reordering of NBOs for storage: 945 876 1236 962 441 612 440 1190 245 922 Reordering of NBOs for storage: 1337 1197 935 567 379 880 838 412 1064 679 Reordering of NBOs for storage: 533 992 343 296 508 1268 967 1181 311 1365 Reordering of NBOs for storage: 646 238 654 415 1163 539 975 256 862 669 Reordering of NBOs for storage: 1081 1278 266 1094 809 758 368 557 1130 619 Reordering of NBOs for storage: 457 1293 534 570 1430 1162 946 1221 684 1339 Reordering of NBOs for storage: 1382 1340 1262 272 473 1175 571 270 315 250 Reordering of NBOs for storage: 294 1096 599 874 643 297 553 857 1038 273 Reordering of NBOs for storage: 1311 548 941 639 1160 775 1098 1224 1240 1286 Reordering of NBOs for storage: 414 1220 859 741 1007 638 804 600 538 383 Reordering of NBOs for storage: 1132 1161 1308 1198 1341 1158 984 247 1394 536 Reordering of NBOs for storage: 417 1428 776 299 716 618 1125 682 1097 715 Reordering of NBOs for storage: 475 449 801 858 236 413 504 719 597 942 Reordering of NBOs for storage: 209 235 338 254 1395 555 339 856 1342 770 Reordering of NBOs for storage: 474 1399 718 1213 1126 912 589 382 471 805 Reordering of NBOs for storage: 288 1004 1309 1035 1037 233 1043 1128 418 686 Reordering of NBOs for storage: 334 1200 923 879 774 361 1159 1010 1303 914 Reordering of NBOs for storage: 1429 1338 1076 290 232 1157 1099 1215 621 683 Reordering of NBOs for storage: 591 803 1039 507 1009 751 1433 898 772 807 Reordering of NBOs for storage: 1259 644 864 384 574 1375 623 1041 506 541 Reordering of NBOs for storage: 1246 386 1165 661 871 1343 1427 1006 1400 380 Reordering of NBOs for storage: 900 635 575 275 342 720 1124 837 1074 1222 Reordering of NBOs for storage: 663 1270 502 964 681 450 657 882 1095 577 Reordering of NBOs for storage: 714 319 642 359 385 1376 1093 958 419 1431 Reordering of NBOs for storage: 1245 1172 966 240 556 258 255 1398 1008 985 Reordering of NBOs for storage: 559 1267 616 363 969 469 1283 1396 750 1305 Reordering of NBOs for storage: 1180 1307 298 641 1183 321 685 340 662 1179 Reordering of NBOs for storage: 921 322 345 572 318 861 1195 1241 360 1374 Reordering of NBOs for storage: 1072 877 1265 537 893 269 939 1285 596 316 Reordering of NBOs for storage: 660 982 267 937 451 447 1192 593 1238 748 Reordering of NBOs for storage: 313 568 1373 1287 614 891 237 1219 752 292 Reordering of NBOs for storage: 986 1073 917 200 217 842 221 844 841 220 Reordering of NBOs for storage: 219 843 919 295 320 598 1223 576 274 622 Reordering of NBOs for storage: 943 1247 896 1199 1075 344 1288 753 987 452 Reordering of NBOs for storage: 645 1182 664 558 1269 968 881 257 362 239 Reordering of NBOs for storage: 1377 863 540 1164 1397 1306 808 416 503 717 Reordering of NBOs for storage: 1003 1092 1042 1432 687 1131 1344 769 381 468 Reordering of NBOs for storage: 222 846 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD LP LP Labels of output orbitals: BD LP BD BD BD BD BD BD BD BD BD BD BD BD BD BD* BD* BD* BD* BD* Labels of output orbitals: LP* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* Leave Link 607 at Tue Oct 8 08:41:12 2013, MaxMem= 2147483648 cpu: 315.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125199 LenP2D= 259408. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 08:41:18 2013, MaxMem= 2147483648 cpu: 46.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 08:41:23 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 08:52:06 2013, MaxMem= 2147483648 cpu: 5140.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91518013D-01-2.44958409D-01 1.06795027D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000577918 -0.000056762 0.000198826 2 15 0.001742229 -0.000885600 0.000884733 3 6 0.002741013 0.000231532 -0.000282390 4 6 0.002022512 -0.002037026 -0.000409104 5 6 -0.001372245 -0.002360534 -0.000642778 6 1 -0.000958748 -0.001789328 -0.000542693 7 6 -0.002990992 -0.000299653 -0.000429189 8 1 -0.002174131 -0.000112702 -0.000206947 9 6 -0.001679401 0.002363651 0.000446738 10 1 -0.001211970 0.001736726 0.000388470 11 6 0.001907499 0.002298228 0.001068406 12 6 -0.000161770 0.000016587 -0.000118902 13 1 0.001671956 -0.000112402 -0.000750251 14 6 -0.000288001 0.000471000 -0.000832370 15 1 -0.002025530 -0.000702559 0.000988848 16 1 0.001271840 -0.001944719 -0.000315136 17 1 0.001069226 0.001426659 0.001587991 18 6 0.000351416 0.000454517 0.000752150 19 1 -0.000497482 0.001237359 -0.002030683 20 1 0.001536679 -0.001667560 -0.000458679 21 1 -0.001929442 -0.001147454 0.000595516 22 6 -0.000570638 0.000218333 -0.000193901 23 1 0.001978075 0.000338493 0.000575924 24 6 0.000069136 -0.000774303 0.000538638 25 1 -0.002270740 0.000497314 -0.000506313 26 1 0.000912804 0.002007218 0.000802943 27 1 0.000889798 -0.000637239 -0.001909671 28 6 0.000428064 -0.000310527 -0.001043637 29 1 0.000309541 -0.001726557 0.001681077 30 1 0.001012728 0.001961802 0.000742620 31 1 -0.002311489 0.000479396 -0.000005924 32 6 -0.000785193 -0.002634093 0.001676481 33 6 0.000512065 -0.000424947 0.002978396 34 6 0.001400993 0.002209127 0.000886576 35 1 0.001039648 0.001717061 0.000726417 36 6 0.000468830 0.002582085 -0.001720999 37 1 0.000377297 0.001726794 -0.001300736 38 6 -0.000966123 -0.000119425 -0.002819943 39 1 -0.000658145 -0.000034245 -0.002055818 40 6 -0.001154883 -0.002605197 -0.000621240 41 6 0.000227588 0.000670371 -0.000400539 42 1 -0.000770056 -0.001037577 0.001807358 43 6 -0.000664027 0.000189964 -0.000207625 44 1 0.001392955 0.001378947 -0.001371020 45 1 0.000778348 0.000212095 0.002116705 46 1 0.000366022 -0.002210766 -0.000625958 47 6 0.000073919 -0.000961475 -0.000431143 48 1 -0.002318931 0.000657873 -0.000238991 49 1 0.000623057 -0.000118525 0.002366481 50 1 0.001307071 0.001782612 -0.000792363 51 6 -0.000035017 0.000247990 -0.000228759 52 1 -0.000339845 -0.001732732 0.000689747 53 6 0.000846294 -0.000081554 0.000331595 54 1 -0.000220808 0.001691478 -0.001604868 55 1 -0.000980951 -0.001969104 -0.000957665 56 1 -0.001131152 0.000714191 0.001769056 57 6 -0.000519976 0.000433631 0.000822864 58 1 0.002211048 -0.000540440 0.000597168 59 1 -0.000966003 -0.001892931 -0.000872106 60 1 0.000128450 0.001465475 -0.001800659 61 15 -0.001383068 0.000417423 0.000092096 62 6 -0.000982705 0.000082235 -0.002285642 63 6 -0.000400457 -0.002396745 -0.001967148 64 6 0.000993590 -0.002444889 0.001328467 65 1 0.000661488 -0.001830141 0.000894378 66 6 0.001003589 -0.000058797 0.002928364 67 1 0.000655492 -0.000038974 0.002072974 68 6 -0.000107684 0.002391043 0.001541441 69 1 -0.000003027 0.001785173 0.001170097 70 6 -0.000738261 0.002525103 -0.001856809 71 6 0.000029106 -0.000224764 0.000310138 72 1 -0.000642476 -0.000150028 -0.001828183 73 6 -0.000761352 0.000356834 0.000212000 74 1 0.001265008 -0.000441379 0.001931352 75 1 -0.000092812 -0.001998928 -0.001222472 76 1 0.001121177 0.001566577 -0.001151738 77 6 0.000585836 0.000708738 -0.000297366 78 1 -0.002173007 0.000683059 0.000506991 79 1 -0.000142895 -0.001889354 -0.001301830 80 1 0.000899022 -0.000738934 0.002031332 81 6 0.000201901 0.000043733 0.000393967 82 1 -0.000433535 0.000439144 -0.001957835 83 6 -0.000741465 -0.000741193 -0.000050818 84 1 0.002036350 -0.000609477 -0.000831297 85 1 -0.000664177 0.002005266 -0.001069721 86 1 0.000414134 0.000614621 0.002205056 87 6 0.001063422 -0.000285002 -0.000277734 88 1 0.000028103 0.000326380 0.002316024 89 1 -0.000604559 0.002043811 -0.000952471 90 1 -0.001820423 -0.001518722 -0.000348280 91 6 -0.002393513 0.001164631 0.000602230 92 6 -0.002911994 -0.000924552 0.000004011 93 6 -0.000352862 -0.002195855 -0.001747394 94 1 -0.000165407 -0.001686940 -0.001306471 95 6 0.002506380 -0.001342508 -0.001396676 96 1 0.001748428 -0.000889066 -0.000957818 97 6 0.002699578 0.000980473 0.000517884 98 1 0.001968877 0.000798784 0.000347534 99 6 -0.000326342 0.002643341 0.001888898 100 6 0.000190863 -0.000191247 -0.000103254 101 1 -0.001792599 0.000728355 0.000642649 102 6 0.000153002 0.000965495 -0.000381983 103 1 0.000407286 -0.000335942 0.002258057 104 1 -0.002076667 -0.000950988 -0.000528388 105 1 0.001565391 -0.001423157 -0.001031822 106 6 0.000317482 0.000004643 0.000921054 107 1 -0.001962610 -0.001049415 -0.000485014 108 1 -0.000047377 0.002017922 -0.000751158 109 1 0.001542427 -0.001141250 -0.001387686 110 6 0.000254768 0.000027421 -0.000000889 111 1 -0.001586238 0.000974794 0.000665713 112 6 -0.000427198 0.000208807 -0.000823424 113 1 0.002170180 -0.000873494 -0.000421175 114 1 0.000342259 0.001828854 0.001374253 115 1 -0.001047641 -0.001635157 0.001131685 116 6 -0.000483554 -0.000824918 0.000592778 117 1 -0.001070820 0.000584757 -0.002169883 118 1 0.000115258 0.001885733 0.001279891 119 1 0.002259837 -0.000461906 -0.000561656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002990992 RMS 0.001283917 Leave Link 716 at Tue Oct 8 08:52:06 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005655430 RMS 0.001316132 Search for a local minimum. Step number 1 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13161D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00247 Eigenvalues --- 0.00342 0.00363 0.00364 0.00381 0.00385 Eigenvalues --- 0.00404 0.00420 0.00423 0.00440 0.00454 Eigenvalues --- 0.00527 0.01199 0.01209 0.01210 0.01214 Eigenvalues --- 0.01277 0.01277 0.01279 0.01291 0.01292 Eigenvalues --- 0.01303 0.01359 0.01366 0.01743 0.01744 Eigenvalues --- 0.01746 0.01749 0.01937 0.01940 0.01941 Eigenvalues --- 0.01944 0.02042 0.02047 0.02048 0.02052 Eigenvalues --- 0.02055 0.02061 0.02064 0.02065 0.02085 Eigenvalues --- 0.02085 0.02095 0.02095 0.02115 0.02118 Eigenvalues --- 0.02130 0.02132 0.03407 0.03536 0.03604 Eigenvalues --- 0.03631 0.03652 0.03664 0.03783 0.03876 Eigenvalues --- 0.04823 0.04837 0.04847 0.04848 0.04859 Eigenvalues --- 0.04877 0.04896 0.04937 0.05318 0.05344 Eigenvalues --- 0.05353 0.05357 0.05373 0.05389 0.05393 Eigenvalues --- 0.05394 0.05421 0.05423 0.05442 0.05455 Eigenvalues --- 0.05459 0.05473 0.05476 0.05484 0.05487 Eigenvalues --- 0.05494 0.05502 0.05513 0.05536 0.05536 Eigenvalues --- 0.05547 0.05557 0.05568 0.05570 0.05572 Eigenvalues --- 0.05573 0.05574 0.05578 0.05579 0.05579 Eigenvalues --- 0.05582 0.05599 0.05603 0.05610 0.05618 Eigenvalues --- 0.05627 0.05634 0.05641 0.06660 0.07895 Eigenvalues --- 0.10632 0.14172 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16482 0.16617 0.16759 Eigenvalues --- 0.16866 0.16897 0.16953 0.16987 0.17181 Eigenvalues --- 0.18089 0.18231 0.18297 0.18322 0.18393 Eigenvalues --- 0.18395 0.18632 0.18823 0.20364 0.20536 Eigenvalues --- 0.20837 0.22082 0.22082 0.22082 0.22083 Eigenvalues --- 0.22237 0.22663 0.23428 0.23435 0.23437 Eigenvalues --- 0.23441 0.24846 0.24873 0.24889 0.24892 Eigenvalues --- 0.24896 0.24905 0.24979 0.24983 0.24986 Eigenvalues --- 0.24992 0.24996 0.24998 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27930 0.27971 0.27982 0.28037 0.28039 Eigenvalues --- 0.28040 0.28077 0.28087 0.28144 0.28180 Eigenvalues --- 0.28188 0.28190 0.28213 0.28327 0.28369 Eigenvalues --- 0.28584 0.29233 0.29381 0.29386 0.29510 Eigenvalues --- 0.29537 0.29667 0.29780 0.30024 0.33184 Eigenvalues --- 0.33310 0.33350 0.33351 0.33364 0.33365 Eigenvalues --- 0.33367 0.33386 0.33390 0.33396 0.33398 Eigenvalues --- 0.33401 0.33406 0.33408 0.33410 0.33413 Eigenvalues --- 0.33415 0.33419 0.33425 0.33427 0.33430 Eigenvalues --- 0.33438 0.33442 0.33443 0.33443 0.33444 Eigenvalues --- 0.33445 0.33447 0.33458 0.33475 0.33480 Eigenvalues --- 0.33494 0.33496 0.33499 0.33507 0.33516 Eigenvalues --- 0.33518 0.33554 0.33569 0.33669 0.33689 Eigenvalues --- 0.33707 0.33736 0.33748 0.33773 0.33784 Eigenvalues --- 0.33793 0.33798 0.33846 0.33892 0.33913 Eigenvalues --- 0.33941 0.33963 0.34171 0.34171 0.34450 Eigenvalues --- 0.34536 0.34549 0.34558 0.34561 0.34575 Eigenvalues --- 0.34612 0.34615 0.34643 0.34660 0.34665 Eigenvalues --- 0.34710 0.34734 0.38874 0.38901 0.38939 Eigenvalues --- 0.38955 0.39673 0.39730 0.39743 0.39753 Eigenvalues --- 0.42374 0.42380 0.42384 0.42445 0.44372 Eigenvalues --- 0.44374 0.44438 0.44498 0.44599 0.44614 Eigenvalues --- 0.44741 0.44779 0.45742 0.45779 0.45894 Eigenvalues --- 0.45912 RFO step: Lambda=-3.70630038D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.25380851 RMS(Int)= 0.00458656 Iteration 2 RMS(Cart)= 0.02211654 RMS(Int)= 0.00003590 Iteration 3 RMS(Cart)= 0.00013643 RMS(Int)= 0.00002616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002616 ITry= 1 IFail=0 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91693 -0.00082 0.00000 -0.00996 -0.00996 4.90696 R2 4.65235 -0.00109 0.00000 -0.00993 -0.00993 4.64241 R3 3.56405 -0.00229 0.00000 -0.01105 -0.01105 3.55300 R4 3.54845 -0.00183 0.00000 -0.00862 -0.00862 3.53984 R5 2.70388 -0.00508 0.00000 -0.01226 -0.01226 2.69162 R6 2.69800 -0.00529 0.00000 -0.01265 -0.01265 2.68536 R7 2.65764 -0.00520 0.00000 -0.01157 -0.01157 2.64607 R8 2.88896 -0.00224 0.00000 -0.00750 -0.00750 2.88146 R9 2.06109 -0.00210 0.00000 -0.00598 -0.00598 2.05511 R10 2.64351 -0.00477 0.00000 -0.01038 -0.01038 2.63313 R11 2.06435 -0.00219 0.00000 -0.00627 -0.00627 2.05809 R12 2.63939 -0.00497 0.00000 -0.01073 -0.01074 2.62865 R13 2.06370 -0.00215 0.00000 -0.00617 -0.00617 2.05754 R14 2.66271 -0.00524 0.00000 -0.01177 -0.01177 2.65094 R15 2.88951 -0.00220 0.00000 -0.00736 -0.00736 2.88215 R16 2.07715 -0.00172 0.00000 -0.00505 -0.00505 2.07210 R17 2.92058 -0.00160 0.00000 -0.00562 -0.00562 2.91495 R18 2.91339 -0.00168 0.00000 -0.00585 -0.00585 2.90754 R19 2.08361 -0.00236 0.00000 -0.00699 -0.00699 2.07662 R20 2.08340 -0.00234 0.00000 -0.00694 -0.00694 2.07646 R21 2.08357 -0.00239 0.00000 -0.00706 -0.00706 2.07651 R22 2.08183 -0.00243 0.00000 -0.00718 -0.00718 2.07466 R23 2.08289 -0.00231 0.00000 -0.00683 -0.00683 2.07605 R24 2.08322 -0.00232 0.00000 -0.00686 -0.00686 2.07636 R25 2.06578 -0.00200 0.00000 -0.00575 -0.00575 2.06003 R26 2.91724 -0.00157 0.00000 -0.00549 -0.00549 2.91175 R27 2.92054 -0.00154 0.00000 -0.00543 -0.00543 2.91511 R28 2.08411 -0.00237 0.00000 -0.00703 -0.00703 2.07708 R29 2.08344 -0.00235 0.00000 -0.00695 -0.00695 2.07649 R30 2.07591 -0.00219 0.00000 -0.00641 -0.00641 2.06950 R31 2.08277 -0.00243 0.00000 -0.00719 -0.00719 2.07558 R32 2.08417 -0.00233 0.00000 -0.00691 -0.00691 2.07726 R33 2.08152 -0.00235 0.00000 -0.00693 -0.00693 2.07459 R34 2.69762 -0.00536 0.00000 -0.01280 -0.01279 2.68483 R35 2.70580 -0.00534 0.00000 -0.01296 -0.01296 2.69284 R36 2.66121 -0.00515 0.00000 -0.01153 -0.01153 2.64968 R37 2.87915 -0.00249 0.00000 -0.00819 -0.00819 2.87096 R38 2.06148 -0.00214 0.00000 -0.00609 -0.00609 2.05539 R39 2.63947 -0.00485 0.00000 -0.01045 -0.01045 2.62902 R40 2.06398 -0.00219 0.00000 -0.00628 -0.00628 2.05770 R41 2.63946 -0.00503 0.00000 -0.01086 -0.01086 2.62860 R42 2.06310 -0.00216 0.00000 -0.00617 -0.00617 2.05693 R43 2.65901 -0.00522 0.00000 -0.01165 -0.01165 2.64735 R44 2.89520 -0.00228 0.00000 -0.00769 -0.00769 2.88751 R45 2.08730 -0.00209 0.00000 -0.00622 -0.00622 2.08107 R46 2.90879 -0.00192 0.00000 -0.00662 -0.00662 2.90217 R47 2.91429 -0.00165 0.00000 -0.00574 -0.00574 2.90856 R48 2.08332 -0.00239 0.00000 -0.00707 -0.00707 2.07625 R49 2.07859 -0.00227 0.00000 -0.00665 -0.00665 2.07194 R50 2.07892 -0.00233 0.00000 -0.00683 -0.00683 2.07208 R51 2.08089 -0.00242 0.00000 -0.00714 -0.00714 2.07376 R52 2.08278 -0.00245 0.00000 -0.00725 -0.00725 2.07553 R53 2.08193 -0.00234 0.00000 -0.00691 -0.00691 2.07502 R54 2.07043 -0.00177 0.00000 -0.00511 -0.00511 2.06531 R55 2.91746 -0.00160 0.00000 -0.00560 -0.00560 2.91187 R56 2.91970 -0.00160 0.00000 -0.00563 -0.00563 2.91408 R57 2.08440 -0.00234 0.00000 -0.00694 -0.00694 2.07746 R58 2.08378 -0.00240 0.00000 -0.00710 -0.00710 2.07668 R59 2.07680 -0.00222 0.00000 -0.00648 -0.00648 2.07032 R60 2.08190 -0.00235 0.00000 -0.00694 -0.00694 2.07495 R61 2.08372 -0.00230 0.00000 -0.00680 -0.00680 2.07692 R62 2.08255 -0.00232 0.00000 -0.00685 -0.00685 2.07569 R63 3.49250 -0.00252 0.00000 -0.01092 -0.01092 3.48157 R64 3.50501 -0.00261 0.00000 -0.01155 -0.01155 3.49345 R65 2.69954 -0.00542 0.00000 -0.01300 -0.01300 2.68654 R66 2.70314 -0.00539 0.00000 -0.01299 -0.01299 2.69015 R67 2.65647 -0.00532 0.00000 -0.01183 -0.01183 2.64464 R68 2.88404 -0.00228 0.00000 -0.00755 -0.00755 2.87649 R69 2.06305 -0.00214 0.00000 -0.00613 -0.00613 2.05693 R70 2.64285 -0.00496 0.00000 -0.01078 -0.01078 2.63207 R71 2.06413 -0.00217 0.00000 -0.00623 -0.00623 2.05791 R72 2.64095 -0.00499 0.00000 -0.01078 -0.01078 2.63018 R73 2.06258 -0.00213 0.00000 -0.00609 -0.00609 2.05650 R74 2.66062 -0.00512 0.00000 -0.01143 -0.01143 2.64919 R75 2.89206 -0.00240 0.00000 -0.00807 -0.00807 2.88399 R76 2.07430 -0.00187 0.00000 -0.00545 -0.00545 2.06885 R77 2.91729 -0.00163 0.00000 -0.00571 -0.00571 2.91158 R78 2.91676 -0.00176 0.00000 -0.00616 -0.00616 2.91060 R79 2.08441 -0.00235 0.00000 -0.00696 -0.00696 2.07745 R80 2.08303 -0.00235 0.00000 -0.00695 -0.00695 2.07608 R81 2.07672 -0.00224 0.00000 -0.00656 -0.00656 2.07016 R82 2.08155 -0.00233 0.00000 -0.00688 -0.00688 2.07467 R83 2.08353 -0.00230 0.00000 -0.00681 -0.00681 2.07672 R84 2.08281 -0.00233 0.00000 -0.00689 -0.00689 2.07592 R85 2.07477 -0.00196 0.00000 -0.00571 -0.00571 2.06907 R86 2.92052 -0.00165 0.00000 -0.00581 -0.00581 2.91471 R87 2.91825 -0.00162 0.00000 -0.00566 -0.00566 2.91259 R88 2.07827 -0.00228 0.00000 -0.00669 -0.00669 2.07158 R89 2.08338 -0.00236 0.00000 -0.00700 -0.00700 2.07638 R90 2.08226 -0.00232 0.00000 -0.00685 -0.00685 2.07541 R91 2.08312 -0.00233 0.00000 -0.00690 -0.00690 2.07622 R92 2.08510 -0.00233 0.00000 -0.00692 -0.00692 2.07818 R93 2.08170 -0.00239 0.00000 -0.00707 -0.00707 2.07464 R94 2.70130 -0.00566 0.00000 -0.01362 -0.01362 2.68769 R95 2.70387 -0.00512 0.00000 -0.01238 -0.01237 2.69149 R96 2.66004 -0.00526 0.00000 -0.01176 -0.01176 2.64828 R97 2.89216 -0.00229 0.00000 -0.00768 -0.00768 2.88448 R98 2.06223 -0.00214 0.00000 -0.00611 -0.00611 2.05612 R99 2.63932 -0.00491 0.00000 -0.01057 -0.01057 2.62875 R100 2.06394 -0.00218 0.00000 -0.00625 -0.00625 2.05769 R101 2.64023 -0.00487 0.00000 -0.01052 -0.01052 2.62971 R102 2.06230 -0.00215 0.00000 -0.00614 -0.00614 2.05616 R103 2.65856 -0.00522 0.00000 -0.01164 -0.01164 2.64692 R104 2.88632 -0.00206 0.00000 -0.00685 -0.00685 2.87947 R105 2.07513 -0.00198 0.00000 -0.00577 -0.00577 2.06936 R106 2.92291 -0.00175 0.00000 -0.00620 -0.00620 2.91671 R107 2.92201 -0.00170 0.00000 -0.00599 -0.00599 2.91602 R108 2.07777 -0.00231 0.00000 -0.00678 -0.00678 2.07100 R109 2.08274 -0.00235 0.00000 -0.00694 -0.00694 2.07580 R110 2.08308 -0.00235 0.00000 -0.00694 -0.00694 2.07614 R111 2.08063 -0.00228 0.00000 -0.00671 -0.00671 2.07392 R112 2.07757 -0.00215 0.00000 -0.00631 -0.00631 2.07126 R113 2.08280 -0.00236 0.00000 -0.00697 -0.00697 2.07583 R114 2.07043 -0.00196 0.00000 -0.00566 -0.00566 2.06477 R115 2.91949 -0.00168 0.00000 -0.00591 -0.00591 2.91358 R116 2.92179 -0.00167 0.00000 -0.00590 -0.00590 2.91589 R117 2.08415 -0.00237 0.00000 -0.00704 -0.00704 2.07711 R118 2.08282 -0.00231 0.00000 -0.00683 -0.00683 2.07599 R119 2.07393 -0.00225 0.00000 -0.00654 -0.00654 2.06739 R120 2.07696 -0.00249 0.00000 -0.00729 -0.00729 2.06967 R121 2.08328 -0.00228 0.00000 -0.00675 -0.00675 2.07653 R122 2.08217 -0.00236 0.00000 -0.00698 -0.00698 2.07520 A1 1.68830 -0.00272 0.00000 -0.01071 -0.01071 1.67759 A2 1.62197 -0.00003 0.00000 -0.00024 -0.00024 1.62173 A3 2.07170 -0.00042 0.00000 -0.00309 -0.00309 2.06861 A4 1.76824 0.00027 0.00000 0.00130 0.00130 1.76954 A5 2.05180 -0.00010 0.00000 -0.00052 -0.00053 2.05127 A6 2.14990 -0.00010 0.00000 -0.00053 -0.00054 2.14935 A7 2.08141 0.00020 0.00000 0.00097 0.00097 2.08238 A8 2.08424 -0.00008 0.00000 -0.00012 -0.00012 2.08412 A9 2.12206 -0.00055 0.00000 -0.00215 -0.00216 2.11990 A10 2.07635 0.00063 0.00000 0.00249 0.00248 2.07882 A11 2.08595 0.00004 0.00000 0.00016 0.00016 2.08610 A12 2.11558 -0.00015 0.00000 -0.00075 -0.00075 2.11483 A13 2.08159 0.00011 0.00000 0.00057 0.00057 2.08216 A14 2.09888 -0.00008 0.00000 -0.00026 -0.00026 2.09862 A15 2.08412 0.00016 0.00000 0.00054 0.00054 2.08466 A16 2.10015 -0.00008 0.00000 -0.00028 -0.00028 2.09987 A17 2.08769 0.00006 0.00000 0.00032 0.00032 2.08801 A18 2.12038 -0.00011 0.00000 -0.00062 -0.00062 2.11976 A19 2.07507 0.00005 0.00000 0.00028 0.00028 2.07535 A20 2.07928 -0.00002 0.00000 0.00001 0.00001 2.07929 A21 2.16703 -0.00084 0.00000 -0.00336 -0.00337 2.16366 A22 2.03686 0.00086 0.00000 0.00333 0.00332 2.04019 A23 1.87808 -0.00030 0.00000 -0.00484 -0.00484 1.87324 A24 1.91942 0.00039 0.00000 0.00218 0.00218 1.92161 A25 2.00090 -0.00020 0.00000 -0.00103 -0.00103 1.99987 A26 1.86261 -0.00005 0.00000 0.00022 0.00022 1.86283 A27 1.86714 0.00030 0.00000 0.00292 0.00292 1.87006 A28 1.92913 -0.00014 0.00000 0.00046 0.00046 1.92960 A29 1.92881 -0.00016 0.00000 -0.00094 -0.00094 1.92787 A30 1.92998 -0.00005 0.00000 -0.00039 -0.00039 1.92959 A31 1.93600 0.00012 0.00000 0.00079 0.00079 1.93679 A32 1.89515 0.00009 0.00000 0.00039 0.00038 1.89554 A33 1.88676 0.00004 0.00000 0.00042 0.00042 1.88718 A34 1.88573 -0.00004 0.00000 -0.00024 -0.00024 1.88548 A35 1.93945 0.00006 0.00000 0.00037 0.00037 1.93982 A36 1.90820 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0.02263 -2.96697 D271 1.21766 0.00019 0.00000 0.02394 0.02394 1.24160 D272 -0.93600 0.00020 0.00000 0.02288 0.02288 -0.91311 D273 -1.00503 0.00016 0.00000 0.00326 0.00326 -1.00178 D274 -3.10617 0.00017 0.00000 0.00343 0.00343 -3.10273 D275 1.09889 0.00013 0.00000 0.00270 0.00270 1.10159 D276 1.08697 -0.00015 0.00000 -0.00311 -0.00311 1.08386 D277 -1.01416 -0.00014 0.00000 -0.00294 -0.00294 -1.01710 D278 -3.09229 -0.00018 0.00000 -0.00366 -0.00366 -3.09596 D279 3.12618 0.00000 0.00000 -0.00068 -0.00068 3.12550 D280 1.02505 0.00001 0.00000 -0.00050 -0.00050 1.02454 D281 -1.05309 -0.00003 0.00000 -0.00123 -0.00123 -1.05432 D282 3.13843 -0.00013 0.00000 -0.00213 -0.00213 3.13630 D283 1.05201 -0.00013 0.00000 -0.00204 -0.00204 1.04998 D284 -1.06588 -0.00009 0.00000 -0.00129 -0.00129 -1.06717 D285 1.06064 0.00012 0.00000 0.00327 0.00327 1.06391 D286 -1.02578 0.00012 0.00000 0.00336 0.00336 -1.02241 D287 3.13952 0.00016 0.00000 0.00411 0.00411 -3.13956 D288 -0.98566 -0.00002 0.00000 0.00141 0.00141 -0.98425 D289 -3.07207 -0.00001 0.00000 0.00150 0.00150 -3.07057 D290 1.09322 0.00003 0.00000 0.00225 0.00225 1.09547 D291 -1.10726 -0.00001 0.00000 0.00337 0.00337 -1.10389 D292 3.09759 0.00000 0.00000 0.00364 0.00364 3.10123 D293 0.99430 0.00003 0.00000 0.00402 0.00402 0.99831 D294 3.10402 0.00008 0.00000 0.00582 0.00582 3.10984 D295 1.02568 0.00010 0.00000 0.00609 0.00609 1.03178 D296 -1.07761 0.00012 0.00000 0.00647 0.00647 -1.07114 D297 1.06645 -0.00004 0.00000 0.00404 0.00404 1.07050 D298 -1.01188 -0.00002 0.00000 0.00432 0.00432 -1.00757 D299 -3.11517 0.00000 0.00000 0.00469 0.00469 -3.11048 D300 -0.90415 0.00014 0.00000 0.00256 0.00256 -0.90159 D301 -3.00177 0.00008 0.00000 0.00144 0.00144 -3.00032 D302 1.20606 0.00009 0.00000 0.00166 0.00166 1.20772 D303 1.15985 0.00000 0.00000 0.00044 0.00044 1.16030 D304 -0.93777 -0.00006 0.00000 -0.00067 -0.00067 -0.93844 D305 -3.01312 -0.00005 0.00000 -0.00045 -0.00045 -3.01357 D306 -3.07071 -0.00001 0.00000 0.00093 0.00093 -3.06978 D307 1.11486 -0.00008 0.00000 -0.00018 -0.00018 1.11467 D308 -0.96050 -0.00007 0.00000 0.00003 0.00003 -0.96047 Item Value Threshold Converged? Maximum Force 0.005655 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 1.034136 0.001800 NO RMS Displacement 0.267815 0.001200 NO Predicted change in Energy=-2.050740D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 08:52:10 2013, MaxMem= 2147483648 cpu: 25.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.03D-02 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 50 0 0.070794 -0.782599 -1.374665 2 15 0 1.838139 0.314862 0.179256 3 6 0 3.112966 0.437440 -1.197268 4 6 0 3.454690 1.739000 -1.664088 5 6 0 4.446118 1.880176 -2.642764 6 1 0 4.711484 2.873388 -2.997448 7 6 0 5.112273 0.770921 -3.159809 8 1 0 5.894682 0.899750 -3.906376 9 6 0 4.761769 -0.502247 -2.722623 10 1 0 5.267536 -1.372353 -3.138080 11 6 0 3.756503 -0.695923 -1.763547 12 6 0 2.738882 2.982735 -1.148559 13 1 0 2.407309 2.768302 -0.125616 14 6 0 1.467554 3.246182 -1.981453 15 1 0 1.728069 3.424773 -3.033983 16 1 0 0.931060 4.125556 -1.598992 17 1 0 0.784690 2.386309 -1.939421 18 6 0 3.615160 4.245871 -1.085966 19 1 0 4.552767 4.051182 -0.549040 20 1 0 3.070004 5.041740 -0.560306 21 1 0 3.863483 4.623929 -2.087310 22 6 0 3.414602 -2.138146 -1.404055 23 1 0 2.544447 -2.133092 -0.747425 24 6 0 4.561050 -2.813399 -0.626974 25 1 0 5.470457 -2.854457 -1.242936 26 1 0 4.281450 -3.841200 -0.357019 27 1 0 4.783071 -2.263633 0.293777 28 6 0 3.031950 -2.962161 -2.650740 29 1 0 2.207772 -2.487027 -3.199697 30 1 0 2.713839 -3.970002 -2.348431 31 1 0 3.882628 -3.067380 -3.336663 32 6 0 2.734578 -0.766810 1.418313 33 6 0 2.357337 -2.083043 1.797453 34 6 0 3.122715 -2.773078 2.748281 35 1 0 2.827160 -3.779439 3.036211 36 6 0 4.257676 -2.205740 3.318784 37 1 0 4.848323 -2.765168 4.042560 38 6 0 4.621704 -0.912567 2.958146 39 1 0 5.502474 -0.454864 3.404846 40 6 0 3.871670 -0.170576 2.036479 41 6 0 1.135142 -2.792481 1.239734 42 1 0 0.896524 -2.320740 0.273665 43 6 0 -0.080753 -2.576991 2.152823 44 1 0 0.127645 -2.983848 3.151916 45 1 0 -0.964731 -3.084859 1.749347 46 1 0 -0.316265 -1.510797 2.253207 47 6 0 1.345367 -4.285832 0.932055 48 1 0 2.239234 -4.438538 0.314044 49 1 0 0.471896 -4.671495 0.389257 50 1 0 1.454170 -4.880027 1.849015 51 6 0 4.338972 1.257875 1.760875 52 1 0 3.594975 1.749351 1.128903 53 6 0 5.678330 1.274825 0.999177 54 1 0 6.469381 0.802289 1.598766 55 1 0 5.980226 2.310395 0.789158 56 1 0 5.591874 0.740185 0.046838 57 6 0 4.421529 2.087989 3.057815 58 1 0 3.456595 2.089598 3.581785 59 1 0 4.691723 3.126096 2.818536 60 1 0 5.182386 1.690382 3.743024 61 15 0 -1.896709 0.102385 -0.199545 62 6 0 -3.474719 -0.339714 -1.041420 63 6 0 -4.317182 0.709160 -1.501016 64 6 0 -5.539415 0.390949 -2.103877 65 1 0 -6.187600 1.197719 -2.441165 66 6 0 -5.928830 -0.933617 -2.287887 67 1 0 -6.879402 -1.165565 -2.765930 68 6 0 -5.092917 -1.959766 -1.857241 69 1 0 -5.397407 -2.994540 -2.001524 70 6 0 -3.871916 -1.694845 -1.221421 71 6 0 -3.949813 2.178927 -1.353220 72 1 0 -2.905969 2.223016 -1.026108 73 6 0 -4.807803 2.864851 -0.272832 74 1 0 -5.870905 2.835483 -0.551220 75 1 0 -4.508619 3.916392 -0.164650 76 1 0 -4.685696 2.369856 0.696782 77 6 0 -4.029452 2.936476 -2.691901 78 1 0 -3.410063 2.449209 -3.456261 79 1 0 -3.673459 3.967380 -2.556994 80 1 0 -5.061566 2.983956 -3.065062 81 6 0 -3.059169 -2.896506 -0.747543 82 1 0 -2.232621 -2.522861 -0.134336 83 6 0 -3.878112 -3.856699 0.139224 84 1 0 -4.329152 -3.327275 0.986570 85 1 0 -3.221801 -4.646005 0.531077 86 1 0 -4.683244 -4.341735 -0.428819 87 6 0 -2.448337 -3.659776 -1.939111 88 1 0 -3.240660 -4.075012 -2.577011 89 1 0 -1.823288 -4.490076 -1.579513 90 1 0 -1.826132 -2.997899 -2.555596 91 6 0 -2.322334 1.056405 1.325650 92 6 0 -1.736672 2.331934 1.555553 93 6 0 -2.216012 3.111689 2.616764 94 1 0 -1.778563 4.094275 2.781136 95 6 0 -3.236261 2.665332 3.450400 96 1 0 -3.601145 3.296074 4.259530 97 6 0 -3.773498 1.397533 3.248987 98 1 0 -4.555281 1.030466 3.910787 99 6 0 -3.325715 0.569719 2.211609 100 6 0 -0.613996 2.930360 0.712121 101 1 0 -0.319485 2.200900 -0.049657 102 6 0 -1.068426 4.217535 -0.008252 103 1 0 -1.942103 4.042352 -0.646255 104 1 0 -0.252963 4.600914 -0.636480 105 1 0 -1.329907 4.995690 0.721901 106 6 0 0.629532 3.224104 1.577267 107 1 0 1.424278 3.647930 0.950217 108 1 0 1.008618 2.305354 2.039383 109 1 0 0.395893 3.952280 2.365832 110 6 0 -3.963459 -0.809650 2.100122 111 1 0 -3.390238 -1.387360 1.371078 112 6 0 -5.421696 -0.714534 1.608544 113 1 0 -6.027447 -0.164439 2.342447 114 1 0 -5.851200 -1.719267 1.495051 115 1 0 -5.487687 -0.199785 0.645452 116 6 0 -3.907977 -1.579588 3.436171 117 1 0 -2.891949 -1.599038 3.844609 118 1 0 -4.242787 -2.614650 3.281161 119 1 0 -4.571550 -1.122613 4.182344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0747755 0.0420023 0.0391007 Leave Link 202 at Tue Oct 8 08:52:11 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7922.1913457488 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3400959889 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.8512497599 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 08:52:12 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125404 LenP2D= 260085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.98D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1447 1447 1447 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 08:52:24 2013, MaxMem= 2147483648 cpu: 99.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 08:52:25 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.014890 -0.007392 0.002058 Ang= 1.92 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.40557406171 Leave Link 401 at Tue Oct 8 08:53:04 2013, MaxMem= 2147483648 cpu: 312.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2550.38683514926 DIIS: error= 2.97D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2550.38683514926 IErMin= 1 ErrMin= 2.97D-02 ErrMax= 2.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D+00 BMatP= 7.99D+00 IDIUse=3 WtCom= 7.03D-01 WtEn= 2.97D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.66D-03 MaxDP=1.55D+00 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: RMSU= 3.81D-03 CP: 2.16D-01 E= -2553.85698343219 Delta-E= -3.470148282922 Rises=F Damp=F DIIS: error= 2.25D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2553.85698343219 IErMin= 2 ErrMin= 2.25D-02 ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D+00 BMatP= 7.99D+00 IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01 Coeff-Com: 0.154D+00 0.846D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.120D+00 0.880D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.60D-03 MaxDP=5.97D-01 DE=-3.47D+00 OVMax= 5.30D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.57D-03 CP: 2.37D-01 9.26D-01 E= -2550.94555674013 Delta-E= 2.911426692061 Rises=F Damp=F DIIS: error= 3.19D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2553.85698343219 IErMin= 2 ErrMin= 2.25D-02 ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D+00 BMatP= 1.45D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.715D+00 0.285D+00 Coeff: 0.000D+00 0.715D+00 0.285D+00 Gap= -0.118 Goal= None Shift= 0.000 RMSDP=2.28D-03 MaxDP=6.26D-01 DE= 2.91D+00 OVMax= 4.96D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 9.70D-04 CP: 2.11D-01 9.53D-01 2.05D-01 E= -2554.77615316017 Delta-E= -3.830596420041 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2554.77615316017 IErMin= 4 ErrMin= 1.13D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-01 BMatP= 1.45D+00 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 EnCoef did 2 forward-backward iterations Coeff-Com: 0.101D-01 0.410D+00 0.207D+00 0.372D+00 Coeff-En: 0.000D+00 0.248D+00 0.419D-01 0.710D+00 Coeff: 0.894D-02 0.392D+00 0.188D+00 0.411D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.96D-04 MaxDP=1.04D-01 DE=-3.83D+00 OVMax= 4.71D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 5.15D-04 CP: 2.14D-01 9.71D-01 2.11D-01 3.78D-01 E= -2555.33086886475 Delta-E= -0.554715704584 Rises=F Damp=F DIIS: error= 4.33D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.33086886475 IErMin= 5 ErrMin= 4.33D-03 ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-02 BMatP= 4.97D-01 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 Coeff-Com: 0.206D-02 0.112D+00 0.346D-01 0.258D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.116D+00 0.884D+00 Coeff: 0.197D-02 0.107D+00 0.331D-01 0.252D+00 0.606D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=2.68D-02 DE=-5.55D-01 OVMax= 8.80D-02 Cycle 6 Pass 0 IDiag 1: RMSU= 2.23D-04 CP: 2.15D-01 9.71D-01 2.27D-01 4.62D-01 7.02D-01 E= -2555.37446672821 Delta-E= -0.043597863463 Rises=F Damp=F DIIS: error= 3.29D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.37446672821 IErMin= 6 ErrMin= 3.29D-03 ErrMax= 3.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-02 BMatP= 6.43D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02 Coeff-Com: 0.314D-03 0.321D-01-0.365D-03 0.140D+00 0.451D+00 0.377D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.327D+00 0.673D+00 Coeff: 0.304D-03 0.310D-01-0.353D-03 0.135D+00 0.447D+00 0.387D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.97D-02 DE=-4.36D-02 OVMax= 5.76D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 8.32D-05 CP: 2.14D-01 9.69D-01 2.13D-01 4.73D-01 7.82D-01 CP: 5.66D-01 E= -2555.40556853210 Delta-E= -0.031101803890 Rises=F Damp=F DIIS: error= 8.77D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.40556853210 IErMin= 7 ErrMin= 8.77D-04 ErrMax= 8.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-03 BMatP= 3.05D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 Coeff-Com: 0.156D-03 0.718D-02-0.640D-02 0.523D-01 0.185D+00 0.254D+00 Coeff-Com: 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.998D-01 Coeff-En: 0.900D+00 Coeff: 0.155D-03 0.711D-02-0.634D-02 0.518D-01 0.184D+00 0.253D+00 Coeff: 0.511D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=1.18D-02 DE=-3.11D-02 OVMax= 3.31D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 5.26D-05 CP: 2.14D-01 9.70D-01 2.13D-01 4.77D-01 7.57D-01 CP: 5.70D-01 5.70D-01 E= -2555.40776572186 Delta-E= -0.002197189757 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.40776572186 IErMin= 8 ErrMin= 4.62D-04 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-04 BMatP= 2.74D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 Coeff-Com: 0.303D-04 0.249D-02-0.461D-02 0.224D-01 0.809D-01 0.143D+00 Coeff-Com: 0.397D+00 0.359D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.281D+00 0.719D+00 Coeff: 0.302D-04 0.248D-02-0.459D-02 0.223D-01 0.805D-01 0.142D+00 Coeff: 0.397D+00 0.360D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=6.33D-03 DE=-2.20D-03 OVMax= 1.91D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 1.88D-05 CP: 2.14D-01 9.70D-01 2.12D-01 4.78D-01 7.62D-01 CP: 6.03D-01 7.39D-01 4.65D-01 E= -2555.40868243373 Delta-E= -0.000916711866 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.40868243373 IErMin= 9 ErrMin= 3.83D-04 ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 8.94D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: 0.269D-04 0.114D-02-0.263D-02 0.936D-02 0.311D-01 0.703D-01 Coeff-Com: 0.237D+00 0.298D+00 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.206D+00 0.794D+00 Coeff: 0.268D-04 0.114D-02-0.262D-02 0.933D-02 0.309D-01 0.700D-01 Coeff: 0.236D+00 0.297D+00 0.358D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.22D-03 DE=-9.17D-04 OVMax= 9.68D-03 Cycle 10 Pass 0 IDiag 1: RMSU= 1.08D-05 CP: 2.14D-01 9.70D-01 2.12D-01 4.77D-01 7.57D-01 CP: 5.96D-01 6.87D-01 5.97D-01 6.59D-01 E= -2555.40886693058 Delta-E= -0.000184496850 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2555.40886693058 IErMin=10 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.412D-06 0.479D-03-0.818D-03 0.214D-02 0.404D-02 0.175D-01 Coeff-Com: 0.762D-01 0.134D+00 0.292D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.222D+00 0.778D+00 Coeff: 0.412D-06 0.479D-03-0.817D-03 0.213D-02 0.403D-02 0.175D-01 Coeff: 0.761D-01 0.134D+00 0.292D+00 0.475D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=1.48D-03 DE=-1.84D-04 OVMax= 3.95D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 8.02D-06 CP: 2.14D-01 9.70D-01 2.12D-01 4.78D-01 7.60D-01 CP: 5.95D-01 7.12D-01 5.93D-01 7.37D-01 8.05D-01 E= -2555.40885516860 Delta-E= 0.000011761978 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2555.40886693058 IErMin=11 ErrMin= 4.88D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 3.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-05 0.218D-03-0.313D-03 0.500D-03-0.125D-02 0.414D-02 Coeff-Com: 0.270D-01 0.637D-01 0.178D+00 0.377D+00 0.351D+00 Coeff: 0.256D-05 0.218D-03-0.313D-03 0.500D-03-0.125D-02 0.414D-02 Coeff: 0.270D-01 0.637D-01 0.178D+00 0.377D+00 0.351D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=4.81D-04 DE= 1.18D-05 OVMax= 1.54D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 12 Pass 1 IDiag 1: E= -2555.40891363530 Delta-E= -0.000058466703 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.40891363530 IErMin= 1 ErrMin= 4.26D-04 ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.91D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=4.81D-04 DE=-5.85D-05 OVMax= 2.11D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 4.28D-04 CP: 9.88D-01 E= -2555.40918867333 Delta-E= -0.000275038030 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.40918867333 IErMin= 2 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 2.91D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01 0.982D+00 Coeff: 0.177D-01 0.982D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=6.32D-04 DE=-2.75D-04 OVMax= 2.16D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 4.97D-06 CP: 9.88D-01 1.00D+00 E= -2555.40915385305 Delta-E= 0.000034820278 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.40918867333 IErMin= 2 ErrMin= 3.57D-05 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 3.95D-06 IDIUse=3 WtCom= 4.88D-01 WtEn= 5.12D-01 Coeff-Com: 0.353D-03 0.747D+00 0.252D+00 Coeff-En: 0.000D+00 0.830D+00 0.170D+00 Coeff: 0.172D-03 0.790D+00 0.210D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=4.57D-04 DE= 3.48D-05 OVMax= 1.59D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 9.88D-01 1.00D+00 4.83D-01 E= -2555.40919212301 Delta-E= -0.000038269953 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.40919212301 IErMin= 4 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-07 BMatP= 3.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03 0.502D+00 0.118D+00 0.381D+00 Coeff: -0.257D-03 0.502D+00 0.118D+00 0.381D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.67D-07 MaxDP=1.83D-04 DE=-3.83D-05 OVMax= 3.24D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 4.97D-07 CP: 9.88D-01 1.00D+00 3.73D-01 6.72D-01 E= -2555.40919320268 Delta-E= -0.000001079676 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.40919320268 IErMin= 5 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-08 BMatP= 9.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.294D+00 0.618D-01 0.284D+00 0.361D+00 Coeff: -0.251D-03 0.294D+00 0.618D-01 0.284D+00 0.361D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=7.44D-05 DE=-1.08D-06 OVMax= 2.47D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 9.88D-01 1.00D+00 3.46D-01 6.30D-01 6.42D-01 E= -2555.40919326631 Delta-E= -0.000000063632 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.40919326631 IErMin= 6 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 7.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.148D+00 0.292D-01 0.162D+00 0.312D+00 0.349D+00 Coeff: -0.157D-03 0.148D+00 0.292D-01 0.162D+00 0.312D+00 0.349D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=4.30D-05 DE=-6.36D-08 OVMax= 9.48D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.88D-01 1.00D+00 3.51D-01 6.19D-01 7.16D-01 CP: 5.16D-01 E= -2555.40919329252 Delta-E= -0.000000026208 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.40919329252 IErMin= 7 ErrMin= 5.37D-07 ErrMax= 5.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-04 0.441D-01 0.777D-02 0.562D-01 0.135D+00 0.236D+00 Coeff-Com: 0.521D+00 Coeff: -0.564D-04 0.441D-01 0.777D-02 0.562D-01 0.135D+00 0.236D+00 Coeff: 0.521D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=4.87D-06 DE=-2.62D-08 OVMax= 1.65D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 9.88D-01 1.00D+00 3.52D-01 6.17D-01 7.09D-01 CP: 5.61D-01 8.59D-01 E= -2555.40919329376 Delta-E= -0.000000001242 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.40919329376 IErMin= 8 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-04 0.934D-02 0.952D-03 0.168D-01 0.476D-01 0.122D+00 Coeff-Com: 0.394D+00 0.410D+00 Coeff: -0.174D-04 0.934D-02 0.952D-03 0.168D-01 0.476D-01 0.122D+00 Coeff: 0.394D+00 0.410D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.03D-06 DE=-1.24D-09 OVMax= 6.63D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 9.88D-01 1.00D+00 3.52D-01 6.21D-01 7.11D-01 CP: 5.84D-01 8.43D-01 5.77D-01 E= -2555.40919329478 Delta-E= -0.000000001015 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.40919329478 IErMin= 9 ErrMin= 8.27D-08 ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 3.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-05 0.566D-04-0.553D-03 0.384D-02 0.135D-01 0.492D-01 Coeff-Com: 0.199D+00 0.282D+00 0.453D+00 Coeff: -0.426D-05 0.566D-04-0.553D-03 0.384D-02 0.135D-01 0.492D-01 Coeff: 0.199D+00 0.282D+00 0.453D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=6.45D-07 DE=-1.01D-09 OVMax= 1.84D-06 SCF Done: E(RB97D) = -2555.40919329 A.U. after 20 cycles NFock= 20 Conv=0.56D-08 -V/T= 2.0044 KE= 2.544156402748D+03 PE=-2.181094670886D+04 EE= 8.789529863061D+03 Leave Link 502 at Tue Oct 8 09:15:48 2013, MaxMem= 2147483648 cpu: 10887.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125404 LenP2D= 260085. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 09:15:54 2013, MaxMem= 2147483648 cpu: 46.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 09:15:54 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 09:26:46 2013, MaxMem= 2147483648 cpu: 5212.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.13580628D-01-2.23133634D-01 1.30379437D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000010162 0.001936961 -0.002320867 2 15 0.001976483 -0.002813977 -0.000682212 3 6 -0.000343610 0.000151695 0.000684983 4 6 -0.000227287 0.000124338 0.000570985 5 6 0.000123748 0.000173958 -0.000054324 6 1 0.000140758 -0.000036990 -0.000036126 7 6 0.000085951 0.000038225 0.000076459 8 1 0.000035921 -0.000002252 0.000006731 9 6 -0.000047643 -0.000154448 0.000051685 10 1 0.000132809 0.000125841 0.000050182 11 6 0.000719395 -0.000328155 0.000002540 12 6 0.002399719 -0.000355474 -0.000556908 13 1 0.005707828 -0.000705830 -0.002193313 14 6 0.003426497 -0.000607793 0.000110510 15 1 0.000216176 -0.000285542 0.000197023 16 1 0.007773303 -0.003631378 -0.000133777 17 1 0.000144245 0.000617518 0.000189390 18 6 -0.000255876 -0.000223885 -0.000067246 19 1 -0.000104556 0.000028716 -0.000228986 20 1 -0.000062679 0.000055441 0.000016578 21 1 -0.000293185 -0.000056949 -0.000055177 22 6 0.000231722 -0.000245203 0.000436274 23 1 0.003198246 -0.000077092 0.001103582 24 6 0.000472792 0.000244511 0.000305908 25 1 -0.000133038 -0.000003510 -0.000070118 26 1 0.000399357 0.000150924 0.000306979 27 1 0.000085270 -0.000070197 -0.000018199 28 6 -0.000082644 -0.000322452 -0.000203156 29 1 0.000006700 -0.000145093 0.000280465 30 1 0.000085829 0.000161462 0.000041203 31 1 -0.000186117 -0.000070043 0.000046068 32 6 0.000266365 0.000025521 -0.001058242 33 6 0.000100705 -0.000271913 0.000324600 34 6 -0.000354857 -0.000070964 -0.000402602 35 1 -0.000014227 -0.000060317 0.000422602 36 6 -0.000054561 -0.000031774 0.000025451 37 1 -0.000006520 -0.000023296 -0.000003936 38 6 0.000179754 -0.000138564 -0.000057933 39 1 -0.000011474 -0.000261999 -0.000006212 40 6 -0.000062293 0.000050859 0.000024087 41 6 -0.001871872 -0.001281342 -0.000007022 42 1 -0.001338649 -0.000474776 -0.000132244 43 6 -0.001812212 0.000364171 0.000450425 44 1 -0.000148413 0.000190098 0.000005196 45 1 -0.000396583 -0.000061931 -0.001603239 46 1 0.000299140 0.000146658 0.000380879 47 6 0.000240960 0.000088616 -0.000287623 48 1 -0.000766293 0.000212720 -0.000164562 49 1 0.000041394 -0.000071280 0.000013555 50 1 0.000040194 0.000283324 -0.000190213 51 6 0.000210049 -0.000128413 0.000238698 52 1 0.000110988 -0.000821536 -0.000301896 53 6 -0.000062348 -0.000079519 -0.000004707 54 1 -0.000017982 0.000084813 -0.000191075 55 1 0.000080323 -0.000077829 -0.000002080 56 1 0.000061618 -0.000209478 0.000036440 57 6 0.000070024 0.000356117 0.000096295 58 1 0.000262079 -0.000018912 0.000077066 59 1 -0.000056388 -0.000117363 -0.000070398 60 1 0.000067239 0.000158925 -0.000134461 61 15 -0.000541866 -0.002004377 0.001039029 62 6 0.000058088 -0.001011788 -0.000118504 63 6 0.000825457 0.000250688 0.000283437 64 6 0.000104267 0.000038055 -0.000235596 65 1 -0.000062203 -0.000012008 -0.000117450 66 6 0.000001035 -0.000045375 -0.000089464 67 1 -0.000045055 0.000019210 -0.000014604 68 6 0.000285248 0.000121726 -0.000038412 69 1 0.000050046 0.000021725 -0.000122252 70 6 -0.000283768 0.000208384 -0.000268437 71 6 -0.000162908 0.000497007 -0.000071577 72 1 0.000521560 0.000215194 -0.000037150 73 6 0.000022592 0.000005559 0.000130705 74 1 0.000089520 -0.000058344 0.000056387 75 1 -0.000108816 -0.000109461 -0.000050298 76 1 -0.000001716 0.000324046 -0.000205251 77 6 0.000070397 0.000118469 0.000072447 78 1 -0.000061723 -0.000023196 0.000032516 79 1 0.000003284 -0.000084422 -0.000140148 80 1 0.000119469 -0.000001133 0.000271357 81 6 -0.000054737 -0.000584481 0.000113897 82 1 0.000290000 0.000262354 0.000585277 83 6 -0.000477749 -0.000015233 -0.000285808 84 1 0.000399459 -0.000260706 -0.000317297 85 1 -0.000082044 -0.000035906 -0.000111110 86 1 0.000131165 0.000019877 0.000199439 87 6 0.000301591 0.000142466 0.000212451 88 1 0.000003271 0.000045928 0.000101733 89 1 0.000013106 0.000086777 -0.000172875 90 1 -0.000188289 0.000034305 0.000071290 91 6 0.000589725 0.000988905 -0.000558396 92 6 0.000052669 0.000270440 0.000308332 93 6 0.000112298 -0.000035197 0.000316273 94 1 0.000025693 0.000045264 0.000036817 95 6 -0.000052726 0.000094816 0.000089302 96 1 -0.000049017 0.000031447 -0.000011183 97 6 0.000277724 0.000015852 -0.000034724 98 1 -0.000048602 0.000313205 0.000218899 99 6 -0.000383080 -0.000006218 -0.000208280 100 6 0.000260024 0.001108903 0.000398375 101 1 -0.000786019 0.000654555 0.000678479 102 6 -0.003311597 0.001585709 0.000754396 103 1 0.000182056 -0.000158147 0.000015002 104 1 -0.008227599 0.001610383 -0.000454036 105 1 -0.000508325 -0.000206023 -0.000345033 106 6 -0.003799463 0.001980881 0.000892423 107 1 -0.005443791 0.001238803 0.000889089 108 1 -0.000380444 0.001904793 0.000169727 109 1 -0.000496899 0.000251683 -0.000269737 110 6 -0.000014563 0.000216320 0.000034587 111 1 -0.000140706 -0.000128699 0.000449659 112 6 -0.000304316 0.000056238 -0.000260335 113 1 0.000065387 -0.000047145 0.000069571 114 1 0.000048598 0.000267985 0.000187139 115 1 -0.000880829 -0.000493441 0.000223996 116 6 0.000424011 -0.000545907 -0.000870951 117 1 0.000775182 -0.000407213 0.000992697 118 1 -0.000115540 0.000175948 -0.000054243 119 1 0.000239360 -0.000383428 0.000234441 ------------------------------------------------------------------- Cartesian Forces: Max 0.008227599 RMS 0.000984182 Leave Link 716 at Tue Oct 8 09:26:47 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122150724 RMS 0.010402870 Search for a local minimum. Step number 2 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10403D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.07D-02 DEPred=-2.05D-03 R=-5.21D+00 Trust test=-5.21D+00 RLast= 3.26D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85655. Iteration 1 RMS(Cart)= 0.19602353 RMS(Int)= 0.00273176 Iteration 2 RMS(Cart)= 0.03529474 RMS(Int)= 0.00007948 Iteration 3 RMS(Cart)= 0.00029079 RMS(Int)= 0.00000321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000321 ITry= 1 IFail=0 DXMaxC= 8.87D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90696 -0.00277 0.00853 0.00000 0.00853 4.91550 R2 4.64241 0.02170 0.00851 0.00000 0.00851 4.65092 R3 3.55300 0.02321 0.00946 0.00000 0.00946 3.56246 R4 3.53984 0.00099 0.00738 0.00000 0.00738 3.54722 R5 2.69162 0.00979 0.01050 0.00000 0.01050 2.70212 R6 2.68536 0.00865 0.01083 0.00000 0.01083 2.69619 R7 2.64607 0.00154 0.00991 0.00000 0.00991 2.65598 R8 2.88146 -0.01541 0.00642 0.00000 0.00642 2.88789 R9 2.05511 0.00002 0.00512 0.00000 0.00512 2.06023 R10 2.63313 -0.00572 0.00889 0.00000 0.00889 2.64202 R11 2.05809 0.00004 0.00537 0.00000 0.00537 2.06345 R12 2.62865 -0.00692 0.00920 0.00000 0.00920 2.63785 R13 2.05754 -0.00003 0.00528 0.00000 0.00528 2.06282 R14 2.65094 -0.00125 0.01008 0.00000 0.01008 2.66102 R15 2.88215 -0.00167 0.00631 0.00000 0.00631 2.88846 R16 2.07210 -0.00555 0.00432 0.00000 0.00432 2.07643 R17 2.91495 -0.00427 0.00482 0.00000 0.00482 2.91977 R18 2.90754 -0.00061 0.00501 0.00000 0.00501 2.91255 R19 2.07662 0.00001 0.00598 0.00000 0.00598 2.08261 R20 2.07646 -0.00750 0.00594 0.00000 0.00594 2.08241 R21 2.07651 -0.00057 0.00605 0.00000 0.00605 2.08256 R22 2.07466 -0.00024 0.00615 0.00000 0.00615 2.08080 R23 2.07605 0.00009 0.00585 0.00000 0.00585 2.08191 R24 2.07636 -0.00025 0.00587 0.00000 0.00587 2.08224 R25 2.06003 -0.00333 0.00493 0.00000 0.00493 2.06495 R26 2.91175 0.00026 0.00470 0.00000 0.00470 2.91645 R27 2.91511 -0.00010 0.00465 0.00000 0.00465 2.91976 R28 2.07708 -0.00014 0.00602 0.00000 0.00602 2.08310 R29 2.07649 -0.00037 0.00596 0.00000 0.00596 2.08244 R30 2.06950 -0.00008 0.00549 0.00000 0.00549 2.07499 R31 2.07558 -0.00029 0.00616 0.00000 0.00616 2.08174 R32 2.07726 -0.00019 0.00592 0.00000 0.00592 2.08318 R33 2.07459 -0.00017 0.00594 0.00000 0.00594 2.08052 R34 2.68483 0.00347 0.01096 0.00000 0.01096 2.69578 R35 2.69284 -0.00028 0.01110 0.00000 0.01110 2.70395 R36 2.64968 0.00019 0.00987 0.00000 0.00987 2.65955 R37 2.87096 0.00322 0.00701 0.00000 0.00701 2.87797 R38 2.05539 -0.00007 0.00521 0.00000 0.00521 2.06061 R39 2.62902 0.00001 0.00896 0.00000 0.00896 2.63797 R40 2.05770 0.00001 0.00538 0.00000 0.00538 2.06308 R41 2.62860 0.00005 0.00930 0.00000 0.00930 2.63791 R42 2.05693 -0.00004 0.00528 0.00000 0.00528 2.06221 R43 2.64735 0.00029 0.00998 0.00000 0.00998 2.65733 R44 2.88751 -0.00057 0.00659 0.00000 0.00659 2.89410 R45 2.08107 -0.00087 0.00533 0.00000 0.00533 2.08640 R46 2.90217 0.00219 0.00567 0.00000 0.00567 2.90784 R47 2.90856 -0.00035 0.00491 0.00000 0.00491 2.91347 R48 2.07625 -0.00003 0.00606 0.00000 0.00606 2.08231 R49 2.07194 0.00163 0.00570 0.00000 0.00570 2.07763 R50 2.07208 0.00015 0.00585 0.00000 0.00585 2.07794 R51 2.07376 -0.00080 0.00611 0.00000 0.00611 2.07987 R52 2.07553 -0.00002 0.00621 0.00000 0.00621 2.08174 R53 2.07502 -0.00031 0.00591 0.00000 0.00591 2.08094 R54 2.06531 -0.00037 0.00438 0.00000 0.00438 2.06970 R55 2.91187 0.00004 0.00480 0.00000 0.00480 2.91666 R56 2.91408 -0.00011 0.00482 0.00000 0.00482 2.91890 R57 2.07746 -0.00020 0.00594 0.00000 0.00594 2.08340 R58 2.07668 -0.00004 0.00608 0.00000 0.00608 2.08277 R59 2.07032 0.00006 0.00555 0.00000 0.00555 2.07587 R60 2.07495 -0.00028 0.00595 0.00000 0.00595 2.08090 R61 2.07692 -0.00014 0.00582 0.00000 0.00582 2.08274 R62 2.07569 -0.00020 0.00587 0.00000 0.00587 2.08157 R63 3.48157 -0.00021 0.00936 0.00000 0.00936 3.49093 R64 3.49345 0.02244 0.00990 0.00000 0.00990 3.50335 R65 2.68654 0.00075 0.01113 0.00000 0.01113 2.69768 R66 2.69015 -0.00009 0.01112 0.00000 0.01112 2.70128 R67 2.64464 0.00041 0.01013 0.00000 0.01013 2.65477 R68 2.87649 0.00081 0.00646 0.00000 0.00646 2.88296 R69 2.05693 0.00004 0.00525 0.00000 0.00525 2.06217 R70 2.63207 0.00013 0.00923 0.00000 0.00923 2.64130 R71 2.05791 0.00003 0.00533 0.00000 0.00533 2.06324 R72 2.63018 0.00007 0.00923 0.00000 0.00923 2.63941 R73 2.05650 0.00005 0.00521 0.00000 0.00521 2.06171 R74 2.64919 0.00010 0.00979 0.00000 0.00979 2.65898 R75 2.88399 0.00047 0.00691 0.00000 0.00691 2.89090 R76 2.06885 0.00015 0.00467 0.00000 0.00467 2.07352 R77 2.91158 0.00006 0.00489 0.00000 0.00489 2.91647 R78 2.91060 -0.00004 0.00527 0.00000 0.00527 2.91587 R79 2.07745 -0.00011 0.00596 0.00000 0.00596 2.08341 R80 2.07608 -0.00013 0.00595 0.00000 0.00595 2.08203 R81 2.07016 -0.00031 0.00562 0.00000 0.00562 2.07578 R82 2.07467 -0.00006 0.00589 0.00000 0.00589 2.08057 R83 2.07672 -0.00015 0.00584 0.00000 0.00584 2.08255 R84 2.07592 -0.00028 0.00590 0.00000 0.00590 2.08182 R85 2.06907 0.00062 0.00489 0.00000 0.00489 2.07395 R86 2.91471 0.00029 0.00498 0.00000 0.00498 2.91969 R87 2.91259 -0.00009 0.00485 0.00000 0.00485 2.91744 R88 2.07158 -0.00056 0.00573 0.00000 0.00573 2.07731 R89 2.07638 -0.00003 0.00600 0.00000 0.00600 2.08237 R90 2.07541 -0.00022 0.00587 0.00000 0.00587 2.08128 R91 2.07622 -0.00010 0.00591 0.00000 0.00591 2.08213 R92 2.07818 -0.00014 0.00593 0.00000 0.00593 2.08411 R93 2.07464 -0.00011 0.00605 0.00000 0.00605 2.08069 R94 2.68769 0.01790 0.01166 0.00000 0.01166 2.69935 R95 2.69149 0.00770 0.01060 0.00000 0.01060 2.70209 R96 2.64828 0.00435 0.01007 0.00000 0.01007 2.65836 R97 2.88448 -0.01642 0.00658 0.00000 0.00658 2.89105 R98 2.05612 0.00006 0.00523 0.00000 0.00523 2.06135 R99 2.62875 -0.00731 0.00906 0.00000 0.00906 2.63781 R100 2.05769 0.00005 0.00535 0.00000 0.00535 2.06305 R101 2.62971 -0.01187 0.00901 0.00000 0.00901 2.63872 R102 2.05616 -0.00009 0.00526 0.00000 0.00526 2.06142 R103 2.64692 -0.00457 0.00997 0.00000 0.00997 2.65689 R104 2.87947 0.00034 0.00587 0.00000 0.00587 2.88533 R105 2.06936 -0.00122 0.00494 0.00000 0.00494 2.07430 R106 2.91671 0.00122 0.00531 0.00000 0.00531 2.92202 R107 2.91602 -0.00059 0.00513 0.00000 0.00513 2.92115 R108 2.07100 -0.00006 0.00581 0.00000 0.00581 2.07680 R109 2.07580 -0.00726 0.00594 0.00000 0.00594 2.08174 R110 2.07614 0.00004 0.00595 0.00000 0.00595 2.08208 R111 2.07392 -0.00434 0.00575 0.00000 0.00575 2.07967 R112 2.07126 -0.00177 0.00540 0.00000 0.00540 2.07667 R113 2.07583 0.00032 0.00597 0.00000 0.00597 2.08180 R114 2.06477 -0.00017 0.00485 0.00000 0.00485 2.06962 R115 2.91358 0.00019 0.00506 0.00000 0.00506 2.91864 R116 2.91589 0.00014 0.00506 0.00000 0.00506 2.92094 R117 2.07711 -0.00006 0.00603 0.00000 0.00603 2.08314 R118 2.07599 -0.00033 0.00585 0.00000 0.00585 2.08184 R119 2.06739 -0.00095 0.00560 0.00000 0.00560 2.07299 R120 2.06967 0.00129 0.00624 0.00000 0.00624 2.07591 R121 2.07653 -0.00009 0.00578 0.00000 0.00578 2.08231 R122 2.07520 -0.00033 0.00598 0.00000 0.00598 2.08117 A1 1.67759 0.12215 0.00917 0.00000 0.00917 1.68677 A2 1.62173 -0.00366 0.00020 0.00000 0.00020 1.62194 A3 2.06861 0.00020 0.00265 0.00000 0.00265 2.07126 A4 1.76954 -0.02255 -0.00111 0.00000 -0.00111 1.76843 A5 2.05127 0.04544 0.00045 0.00000 0.00045 2.05172 A6 2.14935 -0.02874 0.00047 0.00000 0.00047 2.14982 A7 2.08238 -0.01678 -0.00083 0.00000 -0.00083 2.08154 A8 2.08412 0.00391 0.00010 0.00000 0.00010 2.08422 A9 2.11990 0.02034 0.00185 0.00000 0.00185 2.12175 A10 2.07882 -0.02433 -0.00212 0.00000 -0.00212 2.07670 A11 2.08610 -0.00251 -0.00013 0.00000 -0.00013 2.08597 A12 2.11483 0.00530 0.00064 0.00000 0.00064 2.11547 A13 2.08216 -0.00276 -0.00049 0.00000 -0.00049 2.08167 A14 2.09862 0.00166 0.00022 0.00000 0.00022 2.09884 A15 2.08466 -0.00332 -0.00047 0.00000 -0.00047 2.08419 A16 2.09987 0.00166 0.00024 0.00000 0.00024 2.10011 A17 2.08801 -0.00080 -0.00028 0.00000 -0.00028 2.08773 A18 2.11976 0.00122 0.00053 0.00000 0.00053 2.12029 A19 2.07535 -0.00041 -0.00024 0.00000 -0.00024 2.07511 A20 2.07929 0.00965 -0.00001 0.00000 -0.00001 2.07928 A21 2.16366 0.00116 0.00289 0.00000 0.00289 2.16655 A22 2.04019 -0.01079 -0.00285 0.00000 -0.00285 2.03734 A23 1.87324 0.00143 0.00414 0.00000 0.00414 1.87738 A24 1.92161 -0.00933 -0.00187 0.00000 -0.00187 1.91974 A25 1.99987 0.00449 0.00089 0.00000 0.00089 2.00075 A26 1.86283 0.00541 -0.00019 0.00000 -0.00019 1.86264 A27 1.87006 -0.00226 -0.00250 0.00000 -0.00250 1.86756 A28 1.92960 0.00072 -0.00040 0.00000 -0.00040 1.92920 A29 1.92787 -0.00110 0.00081 0.00000 0.00081 1.92868 A30 1.92959 -0.00060 0.00033 0.00000 0.00033 1.92992 A31 1.93679 0.00125 -0.00068 0.00000 -0.00068 1.93611 A32 1.89554 -0.00065 -0.00033 0.00000 -0.00033 1.89521 A33 1.88718 0.00000 -0.00036 0.00000 -0.00036 1.88682 A34 1.88548 0.00112 0.00021 0.00000 0.00021 1.88569 A35 1.93982 -0.00009 -0.00032 0.00000 -0.00032 1.93950 A36 1.90878 0.00001 -0.00050 0.00000 -0.00050 1.90829 A37 1.95424 -0.00011 0.00140 0.00000 0.00140 1.95564 A38 1.89468 0.00004 -0.00004 0.00000 -0.00004 1.89464 A39 1.88989 0.00015 -0.00011 0.00000 -0.00011 1.88978 A40 1.87438 0.00001 -0.00047 0.00000 -0.00047 1.87391 A41 1.89287 0.00006 0.00372 0.00000 0.00372 1.89659 A42 1.94602 -0.00145 -0.00104 0.00000 -0.00104 1.94498 A43 1.95006 0.00109 0.00063 0.00000 0.00063 1.95069 A44 1.86729 0.00048 -0.00037 0.00000 -0.00037 1.86691 A45 1.86635 -0.00017 -0.00270 0.00000 -0.00270 1.86365 A46 1.93697 0.00003 -0.00023 0.00000 -0.00023 1.93674 A47 1.92767 -0.00017 0.00113 0.00000 0.00113 1.92880 A48 1.92249 0.00047 -0.00021 0.00000 -0.00021 1.92228 A49 1.93356 0.00008 -0.00045 0.00000 -0.00045 1.93312 A50 1.88943 -0.00022 -0.00044 0.00000 -0.00044 1.88899 A51 1.89883 -0.00002 -0.00056 0.00000 -0.00056 1.89827 A52 1.89082 -0.00015 0.00051 0.00000 0.00051 1.89133 A53 1.93797 -0.00014 -0.00015 0.00000 -0.00015 1.93782 A54 1.91695 0.00006 -0.00076 0.00000 -0.00076 1.91618 A55 1.94328 -0.00004 0.00197 0.00000 0.00197 1.94525 A56 1.89328 0.00004 -0.00031 0.00000 -0.00031 1.89296 A57 1.88666 0.00010 -0.00026 0.00000 -0.00026 1.88640 A58 1.88410 -0.00002 -0.00054 0.00000 -0.00054 1.88356 A59 2.19496 -0.00105 -0.00070 0.00000 -0.00070 2.19425 A60 2.01220 0.00121 0.00148 0.00000 0.00148 2.01368 A61 2.07573 -0.00018 -0.00080 0.00000 -0.00080 2.07493 A62 2.08512 -0.00066 -0.00022 0.00000 -0.00022 2.08490 A63 2.15107 0.00173 0.00334 0.00000 0.00334 2.15442 A64 2.04684 -0.00110 -0.00331 0.00000 -0.00331 2.04353 A65 2.07890 0.00033 -0.00040 0.00000 -0.00040 2.07850 A66 2.12082 0.00018 0.00092 0.00000 0.00092 2.12173 A67 2.08339 -0.00050 -0.00049 0.00000 -0.00049 2.08291 A68 2.10085 -0.00019 0.00012 0.00000 0.00012 2.10097 A69 2.07865 0.00035 -0.00046 0.00000 -0.00046 2.07819 A70 2.10367 -0.00016 0.00033 0.00000 0.00033 2.10400 A71 2.09012 -0.00035 -0.00037 0.00000 -0.00037 2.08975 A72 2.12100 0.00020 0.00044 0.00000 0.00044 2.12143 A73 2.07202 0.00015 -0.00006 0.00000 -0.00006 2.07197 A74 2.08404 0.00008 0.00009 0.00000 0.00009 2.08414 A75 2.16150 -0.00094 0.00282 0.00000 0.00282 2.16432 A76 2.03764 0.00087 -0.00291 0.00000 -0.00291 2.03472 A77 1.87163 0.00012 0.00520 0.00000 0.00520 1.87683 A78 1.93172 -0.00036 -0.00135 0.00000 -0.00135 1.93036 A79 2.00048 0.00086 0.00101 0.00000 0.00101 2.00148 A80 1.86493 -0.00046 -0.00061 0.00000 -0.00061 1.86432 A81 1.84404 -0.00010 -0.00389 0.00000 -0.00388 1.84015 A82 1.94242 -0.00013 -0.00033 0.00000 -0.00033 1.94209 A83 1.91614 0.00040 0.00090 0.00000 0.00090 1.91704 A84 1.93321 0.00005 -0.00043 0.00000 -0.00043 1.93278 A85 1.94005 -0.00069 0.00044 0.00000 0.00044 1.94049 A86 1.89234 0.00001 -0.00044 0.00000 -0.00044 1.89189 A87 1.89395 -0.00001 -0.00008 0.00000 -0.00008 1.89387 A88 1.88696 0.00025 -0.00042 0.00000 -0.00042 1.88654 A89 1.93783 -0.00004 -0.00025 0.00000 -0.00025 1.93758 A90 1.90801 0.00012 -0.00064 0.00000 -0.00064 1.90737 A91 1.95157 -0.00010 0.00173 0.00000 0.00173 1.95329 A92 1.89716 -0.00005 0.00003 0.00000 0.00003 1.89719 A93 1.89049 0.00011 -0.00009 0.00000 -0.00009 1.89039 A94 1.87705 -0.00004 -0.00081 0.00000 -0.00081 1.87624 A95 1.89284 -0.00048 0.00446 0.00000 0.00446 1.89730 A96 1.94472 -0.00069 -0.00084 0.00000 -0.00084 1.94388 A97 1.94756 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0.00000 -0.00471 1.24294 D201 -1.08103 0.00004 -0.00371 0.00000 -0.00371 -1.08474 D202 3.11598 0.00007 -0.00390 0.00000 -0.00390 3.11208 D203 1.02264 0.00000 -0.00386 0.00000 -0.00386 1.01877 D204 -3.12988 -0.00016 -0.00607 0.00000 -0.00607 -3.13594 D205 1.06713 -0.00012 -0.00626 0.00000 -0.00626 1.06088 D206 -1.02621 -0.00020 -0.00622 0.00000 -0.00622 -1.03243 D207 1.11673 0.00009 -0.00430 0.00000 -0.00430 1.11242 D208 -0.96945 0.00012 -0.00450 0.00000 -0.00450 -0.97395 D209 -3.06279 0.00005 -0.00446 0.00000 -0.00446 -3.06725 D210 -0.96091 0.00005 -0.00042 0.00000 -0.00042 -0.96133 D211 -3.05592 0.00005 0.00045 0.00000 0.00045 -3.05547 D212 1.14498 0.00007 0.00057 0.00000 0.00057 1.14555 D213 1.08746 -0.00005 0.00377 0.00000 0.00377 1.09124 D214 -1.00755 -0.00005 0.00464 0.00000 0.00464 -1.00291 D215 -3.08984 -0.00003 0.00476 0.00000 0.00476 -3.08507 D216 3.13320 0.00002 0.00116 0.00000 0.00116 3.13436 D217 1.03819 0.00003 0.00203 0.00000 0.00203 1.04022 D218 -1.04410 0.00004 0.00215 0.00000 0.00215 -1.04195 D219 -0.95146 -0.00013 -0.00144 0.00000 -0.00144 -0.95290 D220 -3.04493 -0.00025 -0.00091 0.00000 -0.00091 -3.04584 D221 1.15731 -0.00017 -0.00023 0.00000 -0.00024 1.15708 D222 1.11486 0.00015 0.00371 0.00000 0.00371 1.11857 D223 -0.97861 0.00003 0.00425 0.00000 0.00425 -0.97436 D224 -3.05955 0.00011 0.00492 0.00000 0.00492 -3.05463 D225 -3.13082 0.00019 -0.00014 0.00000 -0.00014 -3.13096 D226 1.05890 0.00007 0.00040 0.00000 0.00040 1.05929 D227 -1.02204 0.00016 0.00107 0.00000 0.00107 -1.02098 D228 -1.10394 -0.00004 0.00054 0.00000 0.00054 -1.10341 D229 3.08965 -0.00008 0.00031 0.00000 0.00031 3.08996 D230 0.99016 -0.00011 0.00102 0.00000 0.00102 0.99118 D231 3.12072 0.00026 -0.00314 0.00000 -0.00314 3.11758 D232 1.03113 0.00022 -0.00337 0.00000 -0.00337 1.02776 D233 -1.06836 0.00019 -0.00265 0.00000 -0.00265 -1.07102 D234 1.09073 -0.00002 0.00058 0.00000 0.00058 1.09131 D235 -0.99886 -0.00006 0.00035 0.00000 0.00035 -0.99851 D236 -3.09835 -0.00009 0.00106 0.00000 0.00106 -3.09728 D237 2.98677 -0.00446 0.00042 0.00000 0.00042 2.98718 D238 -0.14559 0.00127 -0.00067 0.00000 -0.00067 -0.14626 D239 -0.05743 0.00256 0.00140 0.00000 0.00140 -0.05603 D240 3.09340 0.00829 0.00032 0.00000 0.00032 3.09372 D241 -2.97722 -0.00369 -0.00150 0.00000 -0.00150 -2.97872 D242 0.15619 -0.00162 -0.00259 0.00000 -0.00258 0.15360 D243 0.06713 -0.00190 -0.00207 0.00000 -0.00207 0.06506 D244 -3.08265 0.00016 -0.00315 0.00000 -0.00315 -3.08580 D245 -3.12380 0.00083 -0.00027 0.00000 -0.00027 -3.12407 D246 0.00913 -0.00058 0.00033 0.00000 0.00033 0.00946 D247 0.00925 -0.00393 0.00078 0.00000 0.00078 0.01003 D248 -3.14100 -0.00534 0.00138 0.00000 0.00138 -3.13963 D249 -0.04420 -0.00359 -0.00383 0.00000 -0.00383 -0.04804 D250 2.03456 -0.00319 -0.00096 0.00000 -0.00096 2.03359 D251 -2.10325 -0.00828 -0.00536 0.00000 -0.00536 -2.10861 D252 3.10647 0.00183 -0.00492 0.00000 -0.00492 3.10155 D253 -1.09795 0.00223 -0.00205 0.00000 -0.00205 -1.10000 D254 1.04742 -0.00287 -0.00644 0.00000 -0.00644 1.04098 D255 -3.12614 0.00030 -0.00038 0.00000 -0.00038 -3.12652 D256 0.02932 -0.00047 -0.00131 0.00000 -0.00131 0.02802 D257 0.00671 -0.00113 0.00023 0.00000 0.00023 0.00694 D258 -3.12101 -0.00190 -0.00070 0.00000 -0.00070 -3.12171 D259 3.11613 0.00007 0.00183 0.00000 0.00183 3.11796 D260 -0.01918 0.00063 0.00059 0.00000 0.00059 -0.01859 D261 -0.01158 -0.00070 0.00090 0.00000 0.00090 -0.01069 D262 3.13629 -0.00014 -0.00035 0.00000 -0.00035 3.13595 D263 -0.02885 0.00004 0.00106 0.00000 0.00106 -0.02780 D264 3.12037 -0.00186 0.00205 0.00000 0.00205 3.12242 D265 3.11896 0.00060 -0.00017 0.00000 -0.00017 3.11879 D266 -0.01500 -0.00131 0.00082 0.00000 0.00082 -0.01418 D267 0.18267 -0.00193 -0.01834 0.00000 -0.01834 0.16434 D268 -1.89195 -0.00282 -0.01945 0.00000 -0.01945 -1.91140 D269 2.23653 -0.00308 -0.01855 0.00000 -0.01855 2.21798 D270 -2.96697 0.00021 -0.01939 0.00000 -0.01939 -2.98635 D271 1.24160 -0.00068 -0.02051 0.00000 -0.02051 1.22109 D272 -0.91311 -0.00093 -0.01960 0.00000 -0.01960 -0.93271 D273 -1.00178 -0.00403 -0.00279 0.00000 -0.00279 -1.00457 D274 -3.10273 -0.00567 -0.00294 0.00000 -0.00294 -3.10567 D275 1.10159 -0.00527 -0.00232 0.00000 -0.00232 1.09927 D276 1.08386 -0.00075 0.00267 0.00000 0.00267 1.08653 D277 -1.01710 -0.00240 0.00252 0.00000 0.00252 -1.01458 D278 -3.09596 -0.00200 0.00314 0.00000 0.00314 -3.09282 D279 3.12550 0.00539 0.00058 0.00000 0.00058 3.12608 D280 1.02454 0.00375 0.00043 0.00000 0.00043 1.02498 D281 -1.05432 0.00415 0.00105 0.00000 0.00105 -1.05326 D282 3.13630 0.00949 0.00182 0.00000 0.00182 3.13813 D283 1.04998 0.00736 0.00175 0.00000 0.00175 1.05172 D284 -1.06717 0.00809 0.00111 0.00000 0.00111 -1.06606 D285 1.06391 0.00132 -0.00280 0.00000 -0.00280 1.06111 D286 -1.02241 -0.00082 -0.00288 0.00000 -0.00288 -1.02529 D287 -3.13956 -0.00008 -0.00352 0.00000 -0.00352 3.14011 D288 -0.98425 -0.00542 -0.00121 0.00000 -0.00121 -0.98545 D289 -3.07057 -0.00756 -0.00128 0.00000 -0.00129 -3.07186 D290 1.09547 -0.00682 -0.00192 0.00000 -0.00192 1.09354 D291 -1.10389 -0.00004 -0.00288 0.00000 -0.00288 -1.10678 D292 3.10123 0.00009 -0.00312 0.00000 -0.00312 3.09811 D293 0.99831 -0.00005 -0.00344 0.00000 -0.00344 0.99487 D294 3.10984 -0.00043 -0.00499 0.00000 -0.00499 3.10485 D295 1.03178 -0.00030 -0.00522 0.00000 -0.00522 1.02656 D296 -1.07114 -0.00044 -0.00554 0.00000 -0.00554 -1.07668 D297 1.07050 0.00027 -0.00346 0.00000 -0.00346 1.06703 D298 -1.00757 0.00040 -0.00370 0.00000 -0.00370 -1.01126 D299 -3.11048 0.00026 -0.00402 0.00000 -0.00402 -3.11450 D300 -0.90159 0.00016 -0.00219 0.00000 -0.00219 -0.90378 D301 -3.00032 0.00033 -0.00124 0.00000 -0.00124 -3.00156 D302 1.20772 0.00022 -0.00142 0.00000 -0.00142 1.20630 D303 1.16030 -0.00053 -0.00038 0.00000 -0.00038 1.15992 D304 -0.93844 -0.00036 0.00057 0.00000 0.00057 -0.93786 D305 -3.01357 -0.00047 0.00039 0.00000 0.00039 -3.01319 D306 -3.06978 -0.00022 -0.00079 0.00000 -0.00079 -3.07058 D307 1.11467 -0.00006 0.00016 0.00000 0.00016 1.11483 D308 -0.96047 -0.00016 -0.00003 0.00000 -0.00003 -0.96049 Item Value Threshold Converged? Maximum Force 0.122151 0.000450 NO RMS Force 0.010403 0.000300 NO Maximum Displacement 0.887000 0.001800 NO RMS Displacement 0.229185 0.001200 NO Predicted change in Energy=-1.184254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 09:26:48 2013, MaxMem= 2147483648 cpu: 11.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.49D-02 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 50 0 0.106908 -0.565596 -1.492518 2 15 0 1.862996 0.374999 0.180058 3 6 0 3.211725 0.460592 -1.134280 4 6 0 3.627137 1.756797 -1.572342 5 6 0 4.669636 1.867865 -2.508418 6 1 0 4.989182 2.855439 -2.841858 7 6 0 5.316644 0.734517 -3.009999 8 1 0 6.137922 0.839732 -3.721861 9 6 0 4.895539 -0.532223 -2.601898 10 1 0 5.386815 -1.419845 -3.004835 11 6 0 3.837336 -0.696237 -1.687457 12 6 0 2.934622 3.027353 -1.080901 13 1 0 2.545073 2.824338 -0.073729 14 6 0 1.714194 3.343098 -1.974278 15 1 0 2.032350 3.517576 -3.014896 16 1 0 1.190971 4.242495 -1.611452 17 1 0 0.996976 2.506386 -1.971113 18 6 0 3.855216 4.258336 -0.968416 19 1 0 4.761786 4.024281 -0.388933 20 1 0 3.314791 5.072790 -0.460142 21 1 0 4.164454 4.635288 -1.956546 22 6 0 3.429165 -2.132057 -1.358597 23 1 0 2.537859 -2.106322 -0.726962 24 6 0 4.528113 -2.861441 -0.557255 25 1 0 5.454818 -2.933538 -1.149838 26 1 0 4.199533 -3.882729 -0.305523 27 1 0 4.747095 -2.328236 0.377321 28 6 0 3.052477 -2.925979 -2.629439 29 1 0 2.260108 -2.411874 -3.196352 30 1 0 2.687324 -3.927653 -2.349194 31 1 0 3.919761 -3.055580 -3.295132 32 6 0 2.636917 -0.795743 1.426630 33 6 0 2.127451 -2.076500 1.794247 34 6 0 2.812271 -2.844085 2.754737 35 1 0 2.414380 -3.819722 3.035526 36 6 0 3.992979 -2.390985 3.345768 37 1 0 4.517522 -3.009903 4.076304 38 6 0 4.486620 -1.132704 2.997000 39 1 0 5.404224 -0.764282 3.458680 40 6 0 3.822215 -0.313598 2.066928 41 6 0 0.841620 -2.662737 1.226474 42 1 0 0.645037 -2.161941 0.262344 43 6 0 -0.350827 -2.343638 2.145191 44 1 0 -0.180821 -2.778585 3.143250 45 1 0 -1.280600 -2.764989 1.736848 46 1 0 -0.487646 -1.258236 2.256075 47 6 0 0.909502 -4.168102 0.900533 48 1 0 1.787687 -4.397985 0.278193 49 1 0 0.000857 -4.462888 0.351887 50 1 0 0.960509 -4.784065 1.811901 51 6 0 4.437396 1.064186 1.804764 52 1 0 3.763808 1.631514 1.153642 53 6 0 5.793042 0.945642 1.076512 54 1 0 6.521465 0.400249 1.698952 55 1 0 6.200839 1.948589 0.870267 56 1 0 5.678314 0.414701 0.121707 57 6 0 4.570239 1.884837 3.106577 58 1 0 3.594294 1.985737 3.606493 59 1 0 4.951104 2.892675 2.874381 60 1 0 5.270880 1.413367 3.813796 61 15 0 -1.888222 0.193512 -0.267558 62 6 0 -3.456376 -0.341461 -1.084435 63 6 0 -4.399833 0.655973 -1.475473 64 6 0 -5.614474 0.260613 -2.060219 65 1 0 -6.339616 1.025703 -2.342431 66 6 0 -5.899874 -1.087396 -2.294805 67 1 0 -6.844423 -1.378013 -2.758957 68 6 0 -4.966068 -2.060806 -1.932468 69 1 0 -5.188327 -3.112727 -2.117850 70 6 0 -3.748384 -1.721765 -1.314288 71 6 0 -4.155980 2.147613 -1.268138 72 1 0 -3.111422 2.271446 -0.955828 73 6 0 -5.048809 2.709133 -0.141454 74 1 0 -6.114167 2.602906 -0.404552 75 1 0 -4.835858 3.779116 0.012393 76 1 0 -4.866344 2.180439 0.803954 77 6 0 -4.330204 2.954763 -2.571614 78 1 0 -3.686545 2.556196 -3.371004 79 1 0 -4.059423 4.008369 -2.395305 80 1 0 -5.373228 2.930633 -2.925384 81 6 0 -2.823443 -2.876061 -0.923950 82 1 0 -2.005479 -2.468043 -0.316547 83 6 0 -3.531463 -3.944827 -0.061645 84 1 0 -3.996190 -3.496238 0.827838 85 1 0 -2.796761 -4.696236 0.269831 86 1 0 -4.315261 -4.470101 -0.629756 87 6 0 -2.193670 -3.530503 -2.172367 88 1 0 -2.972616 -3.980264 -2.808727 89 1 0 -1.489929 -4.324977 -1.872587 90 1 0 -1.646097 -2.789624 -2.775344 91 6 0 -2.338706 1.060197 1.308144 92 6 0 -1.856760 2.379282 1.569237 93 6 0 -2.366604 3.077494 2.678958 94 1 0 -2.010029 4.090968 2.867669 95 6 0 -3.316745 2.512070 3.530999 96 1 0 -3.706776 3.080609 4.377453 97 6 0 -3.750600 1.205619 3.297008 98 1 0 -4.476292 0.747230 3.970221 99 6 0 -3.268630 0.455109 2.210185 100 6 0 -0.818339 3.111705 0.717315 101 1 0 -0.477615 2.442939 -0.083650 102 6 0 -1.412160 4.380460 0.062652 103 1 0 -2.287391 4.150111 -0.560809 104 1 0 -0.652365 4.863835 -0.571861 105 1 0 -1.722917 5.104550 0.832762 106 6 0 0.419570 3.490756 1.561955 107 1 0 1.153660 4.012456 0.929445 108 1 0 0.898548 2.593759 1.978621 109 1 0 0.143022 4.166361 2.386997 110 6 0 -3.793354 -0.971555 2.066740 111 1 0 -3.212877 -1.469374 1.282730 112 6 0 -5.281609 -0.981531 1.653929 113 1 0 -5.893345 -0.518694 2.445595 114 1 0 -5.631609 -2.016396 1.511759 115 1 0 -5.443523 -0.429519 0.719889 116 6 0 -3.601111 -1.790610 3.363416 117 1 0 -2.563035 -1.740441 3.719279 118 1 0 -3.857020 -2.845970 3.176496 119 1 0 -4.260046 -1.424462 4.166300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0745924 0.0417233 0.0389593 Leave Link 202 at Tue Oct 8 09:26:48 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7902.2288603729 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3382917648 Hartrees. Nuclear repulsion after empirical dispersion term = 7901.8905686081 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 09:26:49 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125270 LenP2D= 259535. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.17D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1449 1449 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 09:27:01 2013, MaxMem= 2147483648 cpu: 99.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 09:27:02 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001913 -0.001093 0.000482 Ang= 0.26 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.012982 0.006299 -0.001575 Ang= -1.66 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.43D-01 Max alpha theta= 4.035 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 09:27:19 2013, MaxMem= 2147483648 cpu: 131.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41852334424 DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41852334424 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 73.482 Goal= None Shift= 0.000 RMSDP=3.97D-04 MaxDP=3.03D-02 OVMax= 1.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.97D-04 CP: 1.00D+00 E= -2555.41896972640 Delta-E= -0.000446382162 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41896972640 IErMin= 2 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 2.89D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-01 0.981D+00 Coeff: 0.186D-01 0.981D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=5.67D-03 DE=-4.46D-04 OVMax= 1.39D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 9.94D-01 E= -2555.41893328510 Delta-E= 0.000036441297 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41896972640 IErMin= 2 ErrMin= 2.75D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-06 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02 0.631D+00 0.367D+00 Coeff: 0.270D-02 0.631D+00 0.367D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=8.65D-04 DE= 3.64D-05 OVMax= 1.72D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.41988329401 Delta-E= -0.000950008907 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41988329401 IErMin= 1 ErrMin= 4.13D-04 ErrMax= 4.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.57D-06 MaxDP=8.65D-04 DE=-9.50D-04 OVMax= 4.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.94D-04 CP: 9.90D-01 E= -2555.42010779906 Delta-E= -0.000224505055 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42010779906 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.966D-01 0.903D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.965D-01 0.903D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=5.07D-03 DE=-2.25D-04 OVMax= 1.33D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 9.90D-01 9.99D-01 E= -2555.41972813173 Delta-E= 0.000379667337 Rises=F Damp=F DIIS: error= 4.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42010779906 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 4.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 2.34D-05 IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01 Coeff-Com: 0.144D-02 0.782D+00 0.216D+00 Coeff-En: 0.000D+00 0.852D+00 0.148D+00 Coeff: 0.458D-03 0.830D+00 0.170D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.95D-03 DE= 3.80D-04 OVMax= 8.56D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 9.90D-01 1.00D+00 4.08D-01 E= -2555.42011551036 Delta-E= -0.000387378632 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42011551036 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.34D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.330D-03 0.572D+00 0.739D-01 0.354D+00 Coeff-En: 0.000D+00 0.456D+00 0.000D+00 0.544D+00 Coeff: -0.330D-03 0.572D+00 0.739D-01 0.354D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=8.84D-04 DE=-3.87D-04 OVMax= 2.38D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.51D-07 CP: 9.90D-01 1.00D+00 2.30D-01 7.51D-01 E= -2555.42013969888 Delta-E= -0.000024188525 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42013969888 IErMin= 5 ErrMin= 3.62D-06 ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.304D+00 0.301D-01 0.222D+00 0.444D+00 Coeff: -0.247D-03 0.304D+00 0.301D-01 0.222D+00 0.444D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=7.08D-05 DE=-2.42D-05 OVMax= 8.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 9.90D-01 1.00D+00 2.25D-01 6.28D-01 7.12D-01 E= -2555.42013974146 Delta-E= -0.000000042583 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42013974146 IErMin= 6 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 4.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-03 0.140D+00 0.111D-01 0.111D+00 0.332D+00 0.405D+00 Coeff: -0.142D-03 0.140D+00 0.111D-01 0.111D+00 0.332D+00 0.405D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.48D-05 DE=-4.26D-08 OVMax= 4.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.90D-08 CP: 9.90D-01 1.00D+00 2.24D-01 6.46D-01 7.43D-01 CP: 7.52D-01 E= -2555.42013975223 Delta-E= -0.000000010761 Rises=F Damp=F DIIS: error= 7.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42013975223 IErMin= 7 ErrMin= 7.51D-07 ErrMax= 7.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-04 0.473D-01 0.259D-02 0.417D-01 0.165D+00 0.294D+00 Coeff-Com: 0.450D+00 Coeff: -0.580D-04 0.473D-01 0.259D-02 0.417D-01 0.165D+00 0.294D+00 Coeff: 0.450D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=5.01D-06 DE=-1.08D-08 OVMax= 1.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 9.90D-01 1.00D+00 2.24D-01 6.43D-01 7.35D-01 CP: 8.20D-01 7.59D-01 E= -2555.42013975397 Delta-E= -0.000000001748 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42013975397 IErMin= 8 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04 0.836D-02-0.110D-03 0.951D-02 0.580D-01 0.136D+00 Coeff-Com: 0.347D+00 0.441D+00 Coeff: -0.166D-04 0.836D-02-0.110D-03 0.951D-02 0.580D-01 0.136D+00 Coeff: 0.347D+00 0.441D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.22D-06 DE=-1.75D-09 OVMax= 6.31D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.56D-09 CP: 9.90D-01 1.00D+00 2.24D-01 6.46D-01 7.40D-01 CP: 8.11D-01 7.96D-01 7.18D-01 E= -2555.42013975398 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42013975398 IErMin= 9 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-05 0.488D-03-0.330D-03 0.182D-02 0.214D-01 0.560D-01 Coeff-Com: 0.181D+00 0.283D+00 0.456D+00 Coeff: -0.503D-05 0.488D-03-0.330D-03 0.182D-02 0.214D-01 0.560D-01 Coeff: 0.181D+00 0.283D+00 0.456D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=7.20D-07 DE=-1.09D-11 OVMax= 2.09D-06 SCF Done: E(RB97D) = -2555.42013975 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0047 KE= 2.543374470852D+03 PE=-2.177034730032D+04 EE= 8.769662121102D+03 Leave Link 502 at Tue Oct 8 09:44:19 2013, MaxMem= 2147483648 cpu: 8144.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125270 LenP2D= 259535. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 09:44:25 2013, MaxMem= 2147483648 cpu: 45.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 09:44:25 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 09:55:09 2013, MaxMem= 2147483648 cpu: 5151.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.80579435D-01-2.44414425D-01 1.11472224D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000526012 0.000220473 -0.000101825 2 15 0.001605890 -0.000869122 0.000653886 3 6 0.002283562 0.000221275 -0.000116359 4 6 0.001709893 -0.001729071 -0.000263792 5 6 -0.001141179 -0.002007208 -0.000555281 6 1 -0.000787868 -0.001549727 -0.000461741 7 6 -0.002549697 -0.000272719 -0.000343527 8 1 -0.001859667 -0.000113709 -0.000169852 9 6 -0.001484435 0.002006995 0.000401356 10 1 -0.001025977 0.001499115 0.000334547 11 6 0.001732413 0.001940527 0.000940319 12 6 0.000012737 -0.000001632 -0.000105766 13 1 0.002154046 -0.000368953 -0.000824961 14 6 -0.000192257 0.000376298 -0.000710027 15 1 -0.001739038 -0.000624186 0.000878096 16 1 0.001444920 -0.001878925 -0.000236797 17 1 0.000942493 0.001272374 0.001432480 18 6 0.000272641 0.000355888 0.000644944 19 1 -0.000455186 0.001054181 -0.001776765 20 1 0.001324595 -0.001410133 -0.000391781 21 1 -0.001682793 -0.000997560 0.000509464 22 6 -0.000473052 0.000141199 -0.000112669 23 1 0.002036890 0.000237160 0.000661069 24 6 0.000090932 -0.000626439 0.000499350 25 1 -0.001971488 0.000402668 -0.000445711 26 1 0.000795641 0.001729295 0.000700306 27 1 0.000743236 -0.000521700 -0.001602810 28 6 0.000356376 -0.000307429 -0.000924411 29 1 0.000277223 -0.001499016 0.001484147 30 1 0.000870899 0.001717699 0.000631488 31 1 -0.002013335 0.000390344 0.000002182 32 6 -0.000627739 -0.002210679 0.001278870 33 6 0.000438999 -0.000309698 0.002614610 34 6 0.001122753 0.001913796 0.000695102 35 1 0.000863933 0.001482921 0.000662046 36 6 0.000377634 0.002185130 -0.001489760 37 1 0.000309310 0.001469053 -0.001135221 38 6 -0.000746218 -0.000153517 -0.002449577 39 1 -0.000572533 -0.000097719 -0.001763848 40 6 -0.000934354 -0.002284092 -0.000496554 41 6 -0.000116297 0.000375740 -0.000394697 42 1 -0.000680801 -0.000983351 0.001538888 43 6 -0.001289208 0.000408461 -0.000100695 44 1 0.001144715 0.001215726 -0.001152046 45 1 0.000416676 0.000282489 0.001424759 46 1 0.000357892 -0.001780297 -0.000469382 47 6 0.000112993 -0.000816592 -0.000391360 48 1 -0.002039122 0.000577015 -0.000229308 49 1 0.000568070 -0.000112560 0.002041363 50 1 0.001119000 0.001575688 -0.000705720 51 6 0.000018282 0.000189861 -0.000189562 52 1 -0.000300111 -0.001545335 0.000499978 53 6 0.000719393 -0.000066122 0.000273560 54 1 -0.000211647 0.001456875 -0.001409193 55 1 -0.000814008 -0.001728406 -0.000806695 56 1 -0.000993470 0.000571645 0.001442305 57 6 -0.000428454 0.000424916 0.000709524 58 1 0.001942084 -0.000447656 0.000543349 59 1 -0.000816870 -0.001664988 -0.000739516 60 1 0.000101163 0.001266299 -0.001575478 61 15 -0.001130285 -0.000057029 0.000296599 62 6 -0.000810867 -0.000066775 -0.002019138 63 6 -0.000271656 -0.001999489 -0.001691537 64 6 0.000824946 -0.002141115 0.001120043 65 1 0.000542513 -0.001564869 0.000732446 66 6 0.000870230 -0.000077653 0.002503562 67 1 0.000551683 -0.000050333 0.001775673 68 6 -0.000037677 0.002064251 0.001329191 69 1 0.000029661 0.001539884 0.000991774 70 6 -0.000695014 0.002156976 -0.001592709 71 6 -0.000017784 -0.000134850 0.000250014 72 1 -0.000470676 -0.000106689 -0.001600440 73 6 -0.000651517 0.000317569 0.000208237 74 1 0.001089611 -0.000418532 0.001667421 75 1 -0.000121540 -0.001721727 -0.001073856 76 1 0.000989250 0.001375559 -0.001011560 77 6 0.000507359 0.000611928 -0.000233971 78 1 -0.001881967 0.000610548 0.000427882 79 1 -0.000140784 -0.001619736 -0.001144451 80 1 0.000790186 -0.000653440 0.001785559 81 6 0.000239448 0.000067164 0.000308125 82 1 -0.000418056 0.000581046 -0.001673492 83 6 -0.000675551 -0.000635422 -0.000059571 84 1 0.001784547 -0.000576884 -0.000749104 85 1 -0.000599790 0.001709683 -0.000955803 86 1 0.000368205 0.000503178 0.001919454 87 6 0.000901095 -0.000215731 -0.000222161 88 1 0.000022957 0.000265901 0.002003955 89 1 -0.000458377 0.001792570 -0.000841347 90 1 -0.001607356 -0.001251141 -0.000301954 91 6 -0.001968656 0.001191165 0.000450787 92 6 -0.002532511 -0.000707286 0.000041027 93 6 -0.000324996 -0.001857242 -0.001489591 94 1 -0.000130318 -0.001428094 -0.001119161 95 6 0.002138162 -0.001163897 -0.001178545 96 1 0.001482719 -0.000773745 -0.000824657 97 6 0.002358659 0.000836999 0.000454705 98 1 0.001682167 0.000698901 0.000337287 99 6 -0.000293010 0.002229724 0.001605052 100 6 0.000224379 -0.000103756 -0.000064498 101 1 -0.001561452 0.000626550 0.000702027 102 6 0.000072742 0.000882715 -0.000262568 103 1 0.000359051 -0.000313052 0.001934893 104 1 -0.002147251 -0.000731695 -0.000518837 105 1 0.001292516 -0.001259624 -0.000928000 106 6 -0.000005863 0.000203384 0.000858388 107 1 -0.002345629 -0.000610559 -0.000412813 108 1 -0.000050277 0.001988250 -0.000667145 109 1 0.001261945 -0.000950884 -0.001224226 110 6 0.000283050 0.000025706 0.000027544 111 1 -0.001269729 0.000745009 0.000722947 112 6 -0.000385236 0.000195587 -0.000755999 113 1 0.001849667 -0.000786395 -0.000338742 114 1 0.000271220 0.001569609 0.001211413 115 1 -0.000994366 -0.001456963 0.000995594 116 6 -0.000164879 -0.000859024 0.000290279 117 1 -0.000493496 0.000386772 -0.001560912 118 1 0.000085089 0.001634534 0.001103869 119 1 0.001989039 -0.000500095 -0.000394257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614610 RMS 0.001115976 Leave Link 716 at Tue Oct 8 09:55:09 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006324281 RMS 0.001299527 Search for a local minimum. Step number 3 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12995D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00247 0.00331 Eigenvalues --- 0.00351 0.00363 0.00364 0.00381 0.00385 Eigenvalues --- 0.00404 0.00415 0.00422 0.00449 0.00507 Eigenvalues --- 0.01174 0.01199 0.01210 0.01210 0.01228 Eigenvalues --- 0.01260 0.01278 0.01279 0.01291 0.01296 Eigenvalues --- 0.01359 0.01365 0.01730 0.01742 0.01745 Eigenvalues --- 0.01748 0.01906 0.01938 0.01940 0.01943 Eigenvalues --- 0.02042 0.02045 0.02047 0.02051 0.02054 Eigenvalues --- 0.02059 0.02063 0.02065 0.02085 0.02085 Eigenvalues --- 0.02094 0.02095 0.02115 0.02118 0.02130 Eigenvalues --- 0.02132 0.02851 0.03404 0.03543 0.03606 Eigenvalues --- 0.03630 0.03652 0.03665 0.03769 0.03930 Eigenvalues --- 0.04825 0.04837 0.04839 0.04851 0.04867 Eigenvalues --- 0.04884 0.04918 0.05221 0.05321 0.05346 Eigenvalues --- 0.05356 0.05359 0.05378 0.05392 0.05395 Eigenvalues --- 0.05399 0.05421 0.05423 0.05444 0.05457 Eigenvalues --- 0.05462 0.05474 0.05476 0.05483 0.05487 Eigenvalues --- 0.05499 0.05501 0.05516 0.05537 0.05542 Eigenvalues --- 0.05551 0.05559 0.05569 0.05571 0.05573 Eigenvalues --- 0.05573 0.05574 0.05578 0.05579 0.05580 Eigenvalues --- 0.05584 0.05599 0.05604 0.05610 0.05612 Eigenvalues --- 0.05633 0.05639 0.05742 0.06571 0.07900 Eigenvalues --- 0.10719 0.11235 0.14436 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16105 0.16491 0.16623 Eigenvalues --- 0.16768 0.16880 0.16907 0.16960 0.16992 Eigenvalues --- 0.17197 0.18102 0.18238 0.18300 0.18325 Eigenvalues --- 0.18394 0.18395 0.18641 0.18829 0.20488 Eigenvalues --- 0.20542 0.20938 0.22082 0.22082 0.22085 Eigenvalues --- 0.22091 0.22347 0.22837 0.23435 0.23438 Eigenvalues --- 0.23441 0.23451 0.24846 0.24891 0.24897 Eigenvalues --- 0.24897 0.24906 0.24964 0.24983 0.24985 Eigenvalues --- 0.24989 0.24993 0.24996 0.24997 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25246 Eigenvalues --- 0.27937 0.27975 0.27994 0.28037 0.28039 Eigenvalues --- 0.28059 0.28082 0.28113 0.28154 0.28183 Eigenvalues --- 0.28189 0.28206 0.28289 0.28350 0.28474 Eigenvalues --- 0.28642 0.29257 0.29378 0.29440 0.29515 Eigenvalues --- 0.29596 0.29718 0.29887 0.30204 0.33188 Eigenvalues --- 0.33313 0.33350 0.33353 0.33364 0.33366 Eigenvalues --- 0.33371 0.33387 0.33391 0.33397 0.33399 Eigenvalues --- 0.33402 0.33404 0.33408 0.33411 0.33414 Eigenvalues --- 0.33417 0.33422 0.33426 0.33429 0.33434 Eigenvalues --- 0.33439 0.33442 0.33442 0.33443 0.33444 Eigenvalues --- 0.33445 0.33456 0.33471 0.33478 0.33488 Eigenvalues --- 0.33495 0.33498 0.33505 0.33513 0.33517 Eigenvalues --- 0.33549 0.33559 0.33648 0.33677 0.33698 Eigenvalues --- 0.33725 0.33740 0.33757 0.33766 0.33789 Eigenvalues --- 0.33796 0.33840 0.33885 0.33908 0.33936 Eigenvalues --- 0.33957 0.34150 0.34171 0.34395 0.34469 Eigenvalues --- 0.34540 0.34553 0.34559 0.34571 0.34598 Eigenvalues --- 0.34613 0.34635 0.34653 0.34663 0.34703 Eigenvalues --- 0.34729 0.37393 0.38821 0.38916 0.38926 Eigenvalues --- 0.39533 0.39708 0.39736 0.39750 0.40768 Eigenvalues --- 0.42372 0.42376 0.42383 0.42444 0.44373 Eigenvalues --- 0.44405 0.44464 0.44559 0.44602 0.44694 Eigenvalues --- 0.44748 0.45740 0.45775 0.45894 0.45912 Eigenvalues --- 0.94633 RFO step: Lambda=-1.79833867D-02 EMin= 1.72965315D-03 Quartic linear search produced a step of -0.01778. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.08475929 RMS(Int)= 0.00039367 Iteration 2 RMS(Cart)= 0.00153845 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000369 ITry= 1 IFail=0 DXMaxC= 3.77D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91550 -0.00099 0.00003 -0.01466 -0.01464 4.90086 R2 4.65092 -0.00035 0.00003 -0.01358 -0.01355 4.63737 R3 3.56246 -0.00034 0.00003 -0.01581 -0.01578 3.54668 R4 3.54722 -0.00178 0.00002 -0.01384 -0.01382 3.53340 R5 2.70212 -0.00387 0.00003 -0.01988 -0.01985 2.68227 R6 2.69619 -0.00390 0.00003 -0.02046 -0.02042 2.67576 R7 2.65598 -0.00441 0.00003 -0.01906 -0.01903 2.63695 R8 2.88789 -0.00302 0.00002 -0.01292 -0.01290 2.87499 R9 2.06023 -0.00180 0.00002 -0.00976 -0.00974 2.05049 R10 2.64202 -0.00446 0.00003 -0.01733 -0.01731 2.62472 R11 2.06345 -0.00187 0.00002 -0.01022 -0.01021 2.05325 R12 2.63785 -0.00463 0.00003 -0.01793 -0.01790 2.61995 R13 2.06282 -0.00185 0.00002 -0.01007 -0.01005 2.05277 R14 2.66102 -0.00450 0.00003 -0.01943 -0.01940 2.64163 R15 2.88846 -0.00204 0.00002 -0.01203 -0.01201 2.87645 R16 2.07643 -0.00211 0.00001 -0.00862 -0.00861 2.06782 R17 2.91977 -0.00165 0.00001 -0.00929 -0.00927 2.91050 R18 2.91255 -0.00152 0.00001 -0.00951 -0.00949 2.90306 R19 2.08261 -0.00204 0.00002 -0.01140 -0.01138 2.07123 R20 2.08241 -0.00237 0.00002 -0.01153 -0.01152 2.07089 R21 2.08256 -0.00213 0.00002 -0.01157 -0.01155 2.07101 R22 2.08080 -0.00212 0.00002 -0.01172 -0.01170 2.06911 R23 2.08191 -0.00197 0.00002 -0.01113 -0.01111 2.07079 R24 2.08224 -0.00202 0.00002 -0.01119 -0.01117 2.07106 R25 2.06495 -0.00209 0.00001 -0.00962 -0.00960 2.05535 R26 2.91645 -0.00133 0.00001 -0.00885 -0.00884 2.90761 R27 2.91976 -0.00134 0.00001 -0.00878 -0.00876 2.91100 R28 2.08310 -0.00206 0.00002 -0.01147 -0.01145 2.07165 R29 2.08244 -0.00203 0.00002 -0.01134 -0.01133 2.07112 R30 2.07499 -0.00184 0.00002 -0.01042 -0.01041 2.06459 R31 2.08174 -0.00213 0.00002 -0.01174 -0.01172 2.07002 R32 2.08318 -0.00203 0.00002 -0.01128 -0.01126 2.07192 R33 2.08052 -0.00204 0.00002 -0.01132 -0.01130 2.06923 R34 2.69578 -0.00421 0.00003 -0.02084 -0.02080 2.67498 R35 2.70395 -0.00484 0.00003 -0.02144 -0.02141 2.68254 R36 2.65955 -0.00439 0.00003 -0.01899 -0.01896 2.64059 R37 2.87797 -0.00142 0.00002 -0.01277 -0.01275 2.86523 R38 2.06061 -0.00184 0.00002 -0.00994 -0.00993 2.05068 R39 2.63797 -0.00407 0.00003 -0.01723 -0.01720 2.62077 R40 2.06308 -0.00188 0.00002 -0.01026 -0.01024 2.05284 R41 2.63791 -0.00421 0.00003 -0.01790 -0.01788 2.62003 R42 2.06221 -0.00186 0.00002 -0.01007 -0.01005 2.05216 R43 2.65733 -0.00444 0.00003 -0.01922 -0.01919 2.63815 R44 2.89410 -0.00207 0.00002 -0.01253 -0.01251 2.88159 R45 2.08640 -0.00186 0.00002 -0.01018 -0.01016 2.07624 R46 2.90784 -0.00057 0.00002 -0.00991 -0.00989 2.89795 R47 2.91347 -0.00143 0.00001 -0.00928 -0.00927 2.90420 R48 2.08231 -0.00203 0.00002 -0.01151 -0.01149 2.07081 R49 2.07763 -0.00150 0.00002 -0.01057 -0.01055 2.06708 R50 2.07794 -0.00187 0.00002 -0.01106 -0.01104 2.06689 R51 2.07987 -0.00213 0.00002 -0.01166 -0.01164 2.06823 R52 2.08174 -0.00212 0.00002 -0.01183 -0.01181 2.06994 R53 2.08094 -0.00205 0.00002 -0.01128 -0.01126 2.06967 R54 2.06970 -0.00149 0.00001 -0.00833 -0.00832 2.06138 R55 2.91666 -0.00141 0.00001 -0.00907 -0.00905 2.90761 R56 2.91890 -0.00139 0.00001 -0.00909 -0.00908 2.90982 R57 2.08340 -0.00204 0.00002 -0.01133 -0.01131 2.07210 R58 2.08277 -0.00207 0.00002 -0.01158 -0.01156 2.07121 R59 2.07587 -0.00184 0.00002 -0.01053 -0.01052 2.06536 R60 2.08090 -0.00206 0.00002 -0.01134 -0.01133 2.06957 R61 2.08274 -0.00199 0.00002 -0.01110 -0.01108 2.07166 R62 2.08157 -0.00202 0.00002 -0.01119 -0.01117 2.07039 R63 3.49093 -0.00195 0.00003 -0.01720 -0.01717 3.47376 R64 3.50335 -0.00119 0.00003 -0.01739 -0.01736 3.48599 R65 2.69768 -0.00454 0.00003 -0.02132 -0.02129 2.67639 R66 2.70128 -0.00472 0.00003 -0.02141 -0.02138 2.67990 R67 2.65477 -0.00453 0.00003 -0.01950 -0.01947 2.63531 R68 2.88296 -0.00190 0.00002 -0.01219 -0.01217 2.87079 R69 2.06217 -0.00181 0.00002 -0.00998 -0.00997 2.05220 R70 2.64130 -0.00428 0.00003 -0.01781 -0.01779 2.62352 R71 2.06324 -0.00186 0.00002 -0.01016 -0.01014 2.05310 R72 2.63941 -0.00431 0.00003 -0.01782 -0.01779 2.62161 R73 2.06171 -0.00183 0.00002 -0.00994 -0.00992 2.05179 R74 2.65898 -0.00437 0.00003 -0.01886 -0.01883 2.64015 R75 2.89090 -0.00231 0.00002 -0.01323 -0.01321 2.87768 R76 2.07352 -0.00159 0.00001 -0.00888 -0.00887 2.06465 R77 2.91647 -0.00139 0.00001 -0.00922 -0.00921 2.90726 R78 2.91587 -0.00153 0.00002 -0.00995 -0.00994 2.90594 R79 2.08341 -0.00203 0.00002 -0.01135 -0.01133 2.07208 R80 2.08203 -0.00204 0.00002 -0.01133 -0.01131 2.07071 R81 2.07578 -0.00197 0.00002 -0.01073 -0.01071 2.06507 R82 2.08057 -0.00202 0.00002 -0.01123 -0.01121 2.06935 R83 2.08255 -0.00199 0.00002 -0.01111 -0.01110 2.07146 R84 2.08182 -0.00205 0.00002 -0.01126 -0.01125 2.07057 R85 2.07395 -0.00167 0.00001 -0.00930 -0.00928 2.06467 R86 2.91969 -0.00133 0.00001 -0.00931 -0.00930 2.91039 R87 2.91744 -0.00142 0.00001 -0.00917 -0.00916 2.90829 R88 2.07731 -0.00202 0.00002 -0.01095 -0.01094 2.06637 R89 2.08237 -0.00204 0.00002 -0.01142 -0.01140 2.07097 R90 2.08128 -0.00201 0.00002 -0.01118 -0.01116 2.07011 R91 2.08213 -0.00202 0.00002 -0.01125 -0.01124 2.07089 R92 2.08411 -0.00203 0.00002 -0.01130 -0.01128 2.07283 R93 2.08069 -0.00206 0.00002 -0.01152 -0.01150 2.06919 R94 2.69935 -0.00344 0.00003 -0.02162 -0.02159 2.67776 R95 2.70209 -0.00456 0.00003 -0.02041 -0.02038 2.68171 R96 2.65836 -0.00413 0.00003 -0.01921 -0.01918 2.63918 R97 2.89105 -0.00282 0.00002 -0.01305 -0.01303 2.87803 R98 2.06135 -0.00182 0.00002 -0.00996 -0.00995 2.05140 R99 2.63781 -0.00451 0.00003 -0.01763 -0.01761 2.62020 R100 2.06305 -0.00187 0.00002 -0.01020 -0.01018 2.05286 R101 2.63872 -0.00487 0.00003 -0.01773 -0.01770 2.62102 R102 2.06142 -0.00185 0.00002 -0.01003 -0.01001 2.05141 R103 2.65689 -0.00484 0.00003 -0.01938 -0.01935 2.63754 R104 2.88533 -0.00170 0.00002 -0.01105 -0.01103 2.87430 R105 2.07430 -0.00178 0.00001 -0.00946 -0.00945 2.06486 R106 2.92202 -0.00144 0.00002 -0.00996 -0.00994 2.91208 R107 2.92115 -0.00166 0.00002 -0.00983 -0.00981 2.91134 R108 2.07680 -0.00199 0.00002 -0.01105 -0.01104 2.06577 R109 2.08174 -0.00232 0.00002 -0.01150 -0.01148 2.07026 R110 2.08208 -0.00202 0.00002 -0.01132 -0.01130 2.07078 R111 2.07967 -0.00242 0.00002 -0.01123 -0.01121 2.06845 R112 2.07667 -0.00210 0.00002 -0.01044 -0.01043 2.06624 R113 2.08180 -0.00198 0.00002 -0.01134 -0.01132 2.07048 R114 2.06962 -0.00160 0.00001 -0.00919 -0.00917 2.06044 R115 2.91864 -0.00142 0.00002 -0.00952 -0.00951 2.90914 R116 2.92094 -0.00146 0.00002 -0.00955 -0.00954 2.91141 R117 2.08314 -0.00204 0.00002 -0.01147 -0.01145 2.07169 R118 2.08184 -0.00200 0.00002 -0.01114 -0.01113 2.07071 R119 2.07299 -0.00203 0.00002 -0.01073 -0.01071 2.06228 R120 2.07591 -0.00166 0.00002 -0.01158 -0.01156 2.06435 R121 2.08231 -0.00197 0.00002 -0.01101 -0.01099 2.07132 R122 2.08117 -0.00209 0.00002 -0.01141 -0.01139 2.06978 A1 1.68677 0.00349 0.00003 -0.01231 -0.01229 1.67448 A2 1.62194 -0.00051 0.00000 -0.00145 -0.00145 1.62049 A3 2.07126 -0.00144 0.00001 -0.00655 -0.00654 2.06472 A4 1.76843 0.00054 0.00000 0.00193 0.00193 1.77036 A5 2.05172 0.00195 0.00000 0.00085 0.00084 2.05256 A6 2.14982 -0.00104 0.00000 -0.00166 -0.00167 2.14815 A7 2.08154 -0.00092 0.00000 0.00072 0.00072 2.08227 A8 2.08422 0.00038 0.00000 0.00016 0.00016 2.08438 A9 2.12175 0.00013 0.00001 -0.00304 -0.00304 2.11871 A10 2.07670 -0.00052 -0.00001 0.00302 0.00301 2.07971 A11 2.08597 -0.00004 0.00000 0.00020 0.00020 2.08617 A12 2.11547 0.00007 0.00000 -0.00101 -0.00101 2.11446 A13 2.08167 -0.00003 0.00000 0.00079 0.00079 2.08246 A14 2.09884 0.00003 0.00000 -0.00028 -0.00028 2.09856 A15 2.08419 -0.00007 0.00000 0.00061 0.00060 2.08479 A16 2.10011 0.00003 0.00000 -0.00031 -0.00031 2.09980 A17 2.08773 -0.00005 0.00000 0.00043 0.00043 2.08817 A18 2.12029 0.00005 0.00000 -0.00089 -0.00089 2.11940 A19 2.07511 0.00000 0.00000 0.00045 0.00045 2.07556 A20 2.07928 0.00048 0.00000 0.00045 0.00046 2.07974 A21 2.16655 -0.00046 0.00001 -0.00517 -0.00517 2.16138 A22 2.03734 -0.00002 -0.00001 0.00471 0.00470 2.04204 A23 1.87738 -0.00045 0.00001 -0.00670 -0.00668 1.87070 A24 1.91974 0.00010 -0.00001 0.00295 0.00295 1.92269 A25 2.00075 0.00008 0.00000 -0.00154 -0.00154 1.99922 A26 1.86264 0.00024 0.00000 0.00080 0.00080 1.86344 A27 1.86756 0.00025 -0.00001 0.00431 0.00429 1.87185 A28 1.92920 -0.00021 0.00000 0.00013 0.00013 1.92933 A29 1.92868 -0.00016 0.00000 -0.00152 -0.00152 1.92716 A30 1.92992 -0.00012 0.00000 -0.00068 -0.00068 1.92925 A31 1.93611 0.00011 0.00000 0.00126 0.00125 1.93737 A32 1.89521 0.00007 0.00000 0.00055 0.00055 1.89576 A33 1.88682 0.00006 0.00000 0.00063 0.00063 1.88746 A34 1.88569 0.00005 0.00000 -0.00019 -0.00019 1.88550 A35 1.93950 0.00004 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-1.88278 0.00000 -0.00002 0.00172 0.00170 -1.88108 D179 2.21374 -0.00002 -0.00002 -0.00003 -0.00004 2.21370 D180 -2.98778 0.00021 -0.00004 0.00774 0.00770 -2.98008 D181 1.24377 0.00010 -0.00003 0.00640 0.00637 1.25014 D182 -0.94289 0.00009 -0.00003 0.00465 0.00462 -0.93826 D183 -3.13126 0.00000 0.00001 -0.00127 -0.00127 -3.13252 D184 0.00873 -0.00002 0.00000 -0.00100 -0.00099 0.00774 D185 0.00014 -0.00005 0.00001 -0.00217 -0.00217 -0.00203 D186 3.14013 -0.00007 0.00000 -0.00190 -0.00189 3.13823 D187 -3.13918 0.00000 0.00001 -0.00173 -0.00173 -3.14091 D188 0.01860 0.00001 0.00000 -0.00085 -0.00085 0.01775 D189 0.00081 -0.00002 0.00000 -0.00146 -0.00146 -0.00065 D190 -3.12459 0.00000 0.00000 -0.00058 -0.00058 -3.12517 D191 -0.02582 0.00003 -0.00001 0.00253 0.00252 -0.02329 D192 3.10955 -0.00002 0.00001 -0.00351 -0.00352 3.10602 D193 3.13188 0.00004 -0.00001 0.00341 0.00340 3.13528 D194 -0.01594 0.00000 0.00001 -0.00264 -0.00265 -0.01859 D195 0.15043 0.00005 0.00001 -0.00162 -0.00162 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0.00416 3.12174 D232 1.02776 0.00021 -0.00001 0.00445 0.00444 1.03220 D233 -1.07102 0.00017 -0.00001 0.00336 0.00335 -1.06767 D234 1.09131 -0.00011 0.00000 -0.00182 -0.00182 1.08949 D235 -0.99851 -0.00011 0.00000 -0.00154 -0.00154 -1.00005 D236 -3.09728 -0.00016 0.00000 -0.00264 -0.00263 -3.09992 D237 2.98718 -0.00041 0.00000 -0.00153 -0.00153 2.98566 D238 -0.14626 0.00013 0.00000 0.00289 0.00288 -0.14338 D239 -0.05603 -0.00009 0.00000 -0.00209 -0.00208 -0.05811 D240 3.09372 0.00045 0.00000 0.00234 0.00232 3.09604 D241 -2.97872 -0.00031 0.00000 0.00106 0.00105 -2.97767 D242 0.15360 0.00021 -0.00001 0.00541 0.00540 0.15900 D243 0.06506 0.00000 -0.00001 0.00144 0.00144 0.06650 D244 -3.08580 0.00052 -0.00001 0.00580 0.00578 -3.08002 D245 -3.12407 0.00016 0.00000 0.00132 0.00132 -3.12275 D246 0.00946 0.00015 0.00000 0.00101 0.00101 0.01047 D247 0.01003 -0.00032 0.00000 -0.00280 -0.00281 0.00721 D248 -3.13963 -0.00032 0.00000 -0.00311 -0.00312 3.14044 D249 -0.04804 -0.00055 -0.00001 -0.00482 -0.00484 -0.05288 D250 2.03359 -0.00066 0.00000 -0.00832 -0.00832 2.02527 D251 -2.10861 -0.00104 -0.00002 -0.00491 -0.00493 -2.11354 D252 3.10155 -0.00003 -0.00001 -0.00047 -0.00048 3.10107 D253 -1.10000 -0.00014 -0.00001 -0.00396 -0.00397 -1.10397 D254 1.04098 -0.00052 -0.00002 -0.00055 -0.00057 1.04040 D255 -3.12652 -0.00007 0.00000 -0.00031 -0.00031 -3.12683 D256 0.02802 -0.00004 0.00000 0.00067 0.00067 0.02868 D257 0.00694 -0.00008 0.00000 -0.00063 -0.00063 0.00631 D258 -3.12171 -0.00004 0.00000 0.00036 0.00035 -3.12136 D259 3.11796 -0.00014 0.00001 -0.00234 -0.00233 3.11563 D260 -0.01859 -0.00010 0.00000 -0.00135 -0.00135 -0.01994 D261 -0.01069 -0.00010 0.00000 -0.00135 -0.00135 -0.01204 D262 3.13595 -0.00007 0.00000 -0.00037 -0.00037 3.13558 D263 -0.02780 0.00010 0.00000 0.00033 0.00033 -0.02746 D264 3.12242 -0.00036 0.00001 -0.00368 -0.00368 3.11874 D265 3.11879 0.00014 0.00000 0.00130 0.00131 3.12009 D266 -0.01418 -0.00033 0.00000 -0.00271 -0.00271 -0.01689 D267 0.16434 -0.00038 -0.00005 0.00101 0.00095 0.16529 D268 -1.91140 -0.00051 -0.00006 0.00204 0.00198 -1.90942 D269 2.21798 -0.00088 -0.00006 -0.00013 -0.00018 2.21780 D270 -2.98635 0.00012 -0.00006 0.00526 0.00520 -2.98115 D271 1.22109 0.00000 -0.00006 0.00629 0.00624 1.22733 D272 -0.93271 -0.00037 -0.00006 0.00413 0.00407 -0.92864 D273 -1.00457 -0.00020 -0.00001 0.00262 0.00261 -1.00195 D274 -3.10567 -0.00026 -0.00001 0.00266 0.00265 -3.10303 D275 1.09927 -0.00030 -0.00001 0.00167 0.00167 1.10094 D276 1.08653 -0.00017 0.00001 -0.00400 -0.00399 1.08253 D277 -1.01458 -0.00022 0.00001 -0.00396 -0.00396 -1.01854 D278 -3.09282 -0.00027 0.00001 -0.00495 -0.00494 -3.09776 D279 3.12608 0.00042 0.00000 0.00095 0.00095 3.12703 D280 1.02498 0.00037 0.00000 0.00098 0.00099 1.02596 D281 -1.05326 0.00032 0.00000 0.00000 0.00001 -1.05326 D282 3.13813 0.00066 0.00001 -0.00022 -0.00022 3.13791 D283 1.05172 0.00040 0.00001 -0.00091 -0.00091 1.05081 D284 -1.06606 0.00046 0.00000 0.00015 0.00016 -1.06591 D285 1.06111 0.00025 -0.00001 0.00422 0.00421 1.06532 D286 -1.02529 -0.00001 -0.00001 0.00353 0.00352 -1.02177 D287 3.14011 0.00005 -0.00001 0.00459 0.00458 -3.13849 D288 -0.98545 -0.00011 0.00000 0.00067 0.00066 -0.98479 D289 -3.07186 -0.00038 0.00000 -0.00003 -0.00003 -3.07189 D290 1.09354 -0.00031 -0.00001 0.00104 0.00103 1.09458 D291 -1.10678 -0.00003 -0.00001 -0.00064 -0.00065 -1.10743 D292 3.09811 0.00001 -0.00001 -0.00019 -0.00020 3.09791 D293 0.99487 0.00000 -0.00001 0.00020 0.00019 0.99507 D294 3.10485 -0.00004 -0.00001 0.00222 0.00220 3.10706 D295 1.02656 0.00001 -0.00002 0.00267 0.00265 1.02921 D296 -1.07668 0.00000 -0.00002 0.00306 0.00305 -1.07363 D297 1.06703 0.00008 -0.00001 0.00068 0.00067 1.06770 D298 -1.01126 0.00012 -0.00001 0.00113 0.00112 -1.01015 D299 -3.11450 0.00011 -0.00001 0.00152 0.00151 -3.11299 D300 -0.90378 0.00016 -0.00001 0.00248 0.00247 -0.90131 D301 -3.00156 0.00022 0.00000 0.00137 0.00137 -3.00019 D302 1.20630 0.00017 0.00000 0.00147 0.00146 1.20776 D303 1.15992 -0.00024 0.00000 -0.00126 -0.00126 1.15866 D304 -0.93786 -0.00019 0.00000 -0.00236 -0.00236 -0.94023 D305 -3.01319 -0.00024 0.00000 -0.00227 -0.00227 -3.01546 D306 -3.07058 -0.00015 0.00000 -0.00057 -0.00057 -3.07115 D307 1.11483 -0.00009 0.00000 -0.00168 -0.00168 1.11315 D308 -0.96049 -0.00014 0.00000 -0.00158 -0.00158 -0.96208 Item Value Threshold Converged? Maximum Force 0.006324 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.377224 0.001800 NO RMS Displacement 0.084592 0.001200 NO Predicted change in Energy=-4.546818D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 09:55:11 2013, MaxMem= 2147483648 cpu: 15.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.35D-02 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 50 0 0.115279 -0.529799 -1.528396 2 15 0 1.857932 0.389978 0.157727 3 6 0 3.225504 0.417578 -1.127358 4 6 0 3.688287 1.684943 -1.568156 5 6 0 4.747567 1.750857 -2.474114 6 1 0 5.105179 2.718928 -2.809268 7 6 0 5.364842 0.598289 -2.942852 8 1 0 6.201408 0.667491 -3.632720 9 6 0 4.897702 -0.640587 -2.531612 10 1 0 5.366663 -1.544335 -2.910182 11 6 0 3.822024 -0.756986 -1.646479 12 6 0 3.028874 2.974880 -1.103588 13 1 0 2.615004 2.786159 -0.108370 14 6 0 1.841117 3.323806 -2.019889 15 1 0 2.185107 3.481113 -3.048599 16 1 0 1.343821 4.236943 -1.673763 17 1 0 1.100367 2.516158 -2.027485 18 6 0 3.984260 4.171553 -0.980225 19 1 0 4.866153 3.913432 -0.384828 20 1 0 3.464465 5.003031 -0.491071 21 1 0 4.322717 4.527278 -1.960038 22 6 0 3.355309 -2.165616 -1.307535 23 1 0 2.452900 -2.091584 -0.704916 24 6 0 4.398652 -2.918727 -0.463923 25 1 0 5.333212 -3.033449 -1.025390 26 1 0 4.027257 -3.917358 -0.207032 27 1 0 4.608610 -2.381348 0.463852 28 6 0 2.988708 -2.964297 -2.572704 29 1 0 2.238694 -2.433699 -3.169244 30 1 0 2.580399 -3.942013 -2.290786 31 1 0 3.867525 -3.134206 -3.203425 32 6 0 2.567124 -0.783961 1.428570 33 6 0 2.012890 -2.031597 1.802713 34 6 0 2.649930 -2.801618 2.779344 35 1 0 2.218513 -3.755637 3.064523 36 6 0 3.826941 -2.380234 3.379711 37 1 0 4.316630 -3.001576 4.124173 38 6 0 4.364145 -1.152665 3.023680 39 1 0 5.280189 -0.808060 3.494221 40 6 0 3.746586 -0.333102 2.077168 41 6 0 0.726576 -2.576006 1.212867 42 1 0 0.581976 -2.081588 0.242413 43 6 0 -0.475082 -2.198110 2.087470 44 1 0 -0.350903 -2.621668 3.090473 45 1 0 -1.403950 -2.586917 1.660213 46 1 0 -0.570674 -1.112327 2.178199 47 6 0 0.747870 -4.083512 0.914798 48 1 0 1.629972 -4.355337 0.326711 49 1 0 -0.149225 -4.354043 0.347476 50 1 0 0.749941 -4.678793 1.834119 51 6 0 4.398297 1.018137 1.803937 52 1 0 3.745024 1.585678 1.139818 53 6 0 5.753808 0.855966 1.094216 54 1 0 6.456670 0.304120 1.729650 55 1 0 6.186961 1.839643 0.879622 56 1 0 5.636601 0.317822 0.150194 57 6 0 4.537329 1.850793 3.091714 58 1 0 3.564600 1.980439 3.577916 59 1 0 4.942884 2.840697 2.852053 60 1 0 5.215660 1.372474 3.806856 61 15 0 -1.862688 0.207805 -0.277134 62 6 0 -3.431465 -0.282942 -1.100061 63 6 0 -4.348390 0.732543 -1.465979 64 6 0 -5.562261 0.376555 -2.052958 65 1 0 -6.268317 1.157804 -2.318452 66 6 0 -5.871795 -0.951751 -2.312152 67 1 0 -6.817976 -1.213313 -2.777666 68 6 0 -4.962919 -1.943719 -1.973717 69 1 0 -5.205049 -2.982402 -2.177151 70 6 0 -3.746450 -1.641660 -1.356567 71 6 0 -4.066991 2.206821 -1.231120 72 1 0 -3.021276 2.292451 -0.926417 73 6 0 -4.934424 2.768299 -0.091315 74 1 0 -5.997753 2.695072 -0.348752 75 1 0 -4.693777 3.823465 0.080253 76 1 0 -4.761039 2.220336 0.838126 77 6 0 -4.226362 3.039937 -2.513777 78 1 0 -3.602380 2.640338 -3.320073 79 1 0 -3.928307 4.077201 -2.321864 80 1 0 -5.266857 3.048209 -2.857083 81 6 0 -2.843623 -2.810386 -0.985192 82 1 0 -2.027717 -2.419759 -0.372465 83 6 0 -3.569350 -3.875728 -0.142393 84 1 0 -4.028129 -3.432309 0.745636 85 1 0 -2.853399 -4.639818 0.181032 86 1 0 -4.354923 -4.376034 -0.719102 87 6 0 -2.221221 -3.452238 -2.237852 88 1 0 -3.002264 -3.878490 -2.877546 89 1 0 -1.532837 -4.256622 -1.951028 90 1 0 -1.665988 -2.713159 -2.824734 91 6 0 -2.306806 1.026966 1.314933 92 6 0 -1.831721 2.330556 1.602799 93 6 0 -2.334892 2.996012 2.722826 94 1 0 -1.983194 4.001481 2.932039 95 6 0 -3.272167 2.409513 3.559521 96 1 0 -3.658541 2.953084 4.417050 97 6 0 -3.698224 1.115552 3.299014 98 1 0 -4.413530 0.639223 3.962249 99 6 0 -3.221813 0.399513 2.199754 100 6 0 -0.807720 3.078072 0.758923 101 1 0 -0.476426 2.423701 -0.051004 102 6 0 -1.412250 4.348682 0.130592 103 1 0 -2.287362 4.122052 -0.484068 104 1 0 -0.666026 4.843281 -0.500847 105 1 0 -1.717763 5.054097 0.911522 106 6 0 0.431931 3.445582 1.596594 107 1 0 1.155429 3.977846 0.971016 108 1 0 0.914111 2.547370 1.991884 109 1 0 0.158586 4.101917 2.430237 110 6 0 -3.730429 -1.022971 2.022745 111 1 0 -3.146681 -1.490507 1.229341 112 6 0 -5.213730 -1.041316 1.611181 113 1 0 -5.825933 -0.607349 2.410389 114 1 0 -5.548600 -2.071456 1.445668 115 1 0 -5.382184 -0.472794 0.695012 116 6 0 -3.527114 -1.868336 3.294604 117 1 0 -2.495018 -1.814096 3.648419 118 1 0 -3.769673 -2.916423 3.084583 119 1 0 -4.186642 -1.528704 4.100407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757046 0.0422760 0.0397479 Leave Link 202 at Tue Oct 8 09:55:12 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7965.0175119981 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3457761825 Hartrees. Nuclear repulsion after empirical dispersion term = 7964.6717358156 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 09:55:12 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 126109 LenP2D= 261670. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.81D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1449 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 09:55:24 2013, MaxMem= 2147483648 cpu: 100.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 09:55:25 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.003407 0.003102 0.006829 Ang= -0.94 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.44446573202 Leave Link 401 at Tue Oct 8 09:56:05 2013, MaxMem= 2147483648 cpu: 316.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.40528110473 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.40528110473 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-03 BMatP= 9.01D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 GapD= 0.438 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.79D-04 MaxDP=4.33D-02 OVMax= 1.51D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.79D-04 CP: 1.00D+00 E= -2555.41779984417 Delta-E= -0.012518739437 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41779984417 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 9.01D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.538D-01 0.946D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.537D-01 0.946D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=7.97D-03 DE=-1.25D-02 OVMax= 1.32D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.34D-05 CP: 1.00D+00 9.88D-01 E= -2555.41687920047 Delta-E= 0.000920643701 Rises=F Damp=F DIIS: error= 5.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41779984417 IErMin= 2 ErrMin= 2.23D-04 ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 3.22D-04 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: 0.725D-02 0.649D+00 0.344D+00 Coeff-En: 0.000D+00 0.744D+00 0.256D+00 Coeff: 0.216D-02 0.715D+00 0.282D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=4.17D-03 DE= 9.21D-04 OVMax= 1.47D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 9.86D-01 7.17D-01 E= -2555.41800825742 Delta-E= -0.001129056956 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41800825742 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.121D-02 0.433D+00 0.202D+00 0.364D+00 Coeff-En: 0.000D+00 0.208D+00 0.000D+00 0.792D+00 Coeff: 0.121D-02 0.433D+00 0.202D+00 0.364D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.03D-03 DE=-1.13D-03 OVMax= 5.88D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 9.84D-01 7.36D-01 9.57D-01 E= -2555.41804563904 Delta-E= -0.000037381622 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41804563904 IErMin= 5 ErrMin= 9.55D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 8.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-04 0.250D+00 0.113D+00 0.285D+00 0.352D+00 Coeff: 0.242D-04 0.250D+00 0.113D+00 0.285D+00 0.352D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.34D-06 MaxDP=1.31D-03 DE=-3.74D-05 OVMax= 2.66D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.95D-06 CP: 1.00D+00 9.84D-01 7.64D-01 1.13D+00 1.09D+00 E= -2555.41803689138 Delta-E= 0.000008747662 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2555.41804563904 IErMin= 6 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.108D+00 0.470D-01 0.153D+00 0.296D+00 0.396D+00 Coeff: -0.220D-03 0.108D+00 0.470D-01 0.153D+00 0.296D+00 0.396D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=1.18D-03 DE= 8.75D-06 OVMax= 7.24D-04 Cycle 7 Pass 0 IDiag 1: RMSU= 3.32D-06 CP: 1.00D+00 9.84D-01 8.17D-01 1.29D+00 1.56D+00 CP: 1.57D+00 E= -2555.41800450108 Delta-E= 0.000032390300 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -2555.41804563904 IErMin= 7 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-07 BMatP= 3.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.655D-01 0.285D-01 0.967D-01 0.202D+00 0.299D+00 Coeff-Com: 0.309D+00 Coeff: -0.169D-03 0.655D-01 0.285D-01 0.967D-01 0.202D+00 0.299D+00 Coeff: 0.309D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=7.77D-04 DE= 3.24D-05 OVMax= 1.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2555.41919903658 Delta-E= -0.001194535502 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41919903658 IErMin= 1 ErrMin= 4.94D-04 ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=7.77D-04 DE=-1.19D-03 OVMax= 2.41D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.52D-04 CP: 9.86D-01 E= -2555.41948393582 Delta-E= -0.000284899237 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41948393582 IErMin= 2 ErrMin= 8.88D-06 ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 3.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02 0.999D+00 Coeff: 0.105D-02 0.999D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=4.10D-04 DE=-2.85D-04 OVMax= 6.28D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 9.86D-01 1.00D+00 E= -2555.41948316771 Delta-E= 0.000000768110 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41948393582 IErMin= 2 ErrMin= 8.88D-06 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-07 BMatP= 3.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.639D+00 0.362D+00 Coeff: -0.177D-03 0.639D+00 0.362D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=2.13D-04 DE= 7.68D-07 OVMax= 6.03D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 9.86D-01 1.00D+00 5.80D-01 E= -2555.41948404234 Delta-E= -0.000000874628 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41948404234 IErMin= 2 ErrMin= 8.88D-06 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 3.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.361D+00 0.294D+00 0.346D+00 Coeff: -0.273D-03 0.361D+00 0.294D+00 0.346D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=1.55D-04 DE=-8.75D-07 OVMax= 2.91D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 9.86D-01 1.00D+00 5.63D-01 4.95D-01 E= -2555.41948430382 Delta-E= -0.000000261480 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41948430382 IErMin= 5 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.208D+00 0.184D+00 0.266D+00 0.342D+00 Coeff: -0.195D-03 0.208D+00 0.184D+00 0.266D+00 0.342D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=3.24D-05 DE=-2.61D-07 OVMax= 9.64D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 9.86D-01 1.00D+00 5.63D-01 5.67D-01 7.07D-01 E= -2555.41948433195 Delta-E= -0.000000028136 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41948433195 IErMin= 6 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-04 0.750D-01 0.750D-01 0.133D+00 0.287D+00 0.430D+00 Coeff: -0.836D-04 0.750D-01 0.750D-01 0.133D+00 0.287D+00 0.430D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.68D-08 MaxDP=2.09D-05 DE=-2.81D-08 OVMax= 5.47D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 6.31D-08 CP: 9.86D-01 1.00D+00 5.59D-01 5.29D-01 7.90D-01 CP: 6.80D-01 E= -2555.41948433804 Delta-E= -0.000000006088 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.41948433804 IErMin= 7 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 5.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.229D-01 0.247D-01 0.533D-01 0.151D+00 0.341D+00 Coeff-Com: 0.407D+00 Coeff: -0.333D-04 0.229D-01 0.247D-01 0.533D-01 0.151D+00 0.341D+00 Coeff: 0.407D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=8.87D-06 DE=-6.09D-09 OVMax= 2.40D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 9.86D-01 1.00D+00 5.63D-01 5.47D-01 7.65D-01 CP: 7.68D-01 6.17D-01 E= -2555.41948433887 Delta-E= -0.000000000831 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.41948433887 IErMin= 8 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.413D-02 0.623D-02 0.190D-01 0.697D-01 0.195D+00 Coeff-Com: 0.304D+00 0.402D+00 Coeff: -0.106D-04 0.413D-02 0.623D-02 0.190D-01 0.697D-01 0.195D+00 Coeff: 0.304D+00 0.402D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=1.79D-06 DE=-8.31D-10 OVMax= 5.88D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 9.86D-01 1.00D+00 5.62D-01 5.47D-01 7.74D-01 CP: 7.55D-01 6.64D-01 5.89D-01 E= -2555.41948433915 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.41948433915 IErMin= 9 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-05-0.280D-03 0.101D-02 0.574D-02 0.270D-01 0.878D-01 Coeff-Com: 0.148D+00 0.283D+00 0.448D+00 Coeff: -0.298D-05-0.280D-03 0.101D-02 0.574D-02 0.270D-01 0.878D-01 Coeff: 0.148D+00 0.283D+00 0.448D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=3.52D-07 DE=-2.80D-10 OVMax= 1.22D-06 SCF Done: E(RB97D) = -2555.41948434 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0042 KE= 2.544770377376D+03 PE=-2.189709482175D+04 EE= 8.832233224217D+03 Leave Link 502 at Tue Oct 8 10:16:07 2013, MaxMem= 2147483648 cpu: 9596.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 126109 LenP2D= 261670. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 10:16:13 2013, MaxMem= 2147483648 cpu: 46.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 10:16:13 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 10:27:25 2013, MaxMem= 2147483648 cpu: 5373.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.70971271D-01-2.41055108D-01 1.36342340D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000579805 0.001397693 -0.000834803 2 15 -0.000218291 0.000390468 -0.001395710 3 6 -0.002833365 0.000200314 0.000095871 4 6 -0.001554611 0.001974904 0.000345540 5 6 0.001212896 0.002029687 0.000564968 6 1 0.000832615 0.001355317 0.000394472 7 6 0.002742207 0.000207999 0.000357090 8 1 0.001742848 0.000036632 0.000212893 9 6 0.001402652 -0.002058970 -0.000528295 10 1 0.000960706 -0.001407326 -0.000184215 11 6 -0.001471986 -0.002229507 -0.000864106 12 6 0.000268670 0.000997816 0.000101924 13 1 -0.001464369 0.000351631 0.000238945 14 6 -0.000232270 -0.000394015 0.000500607 15 1 0.001456990 0.000487499 -0.000678501 16 1 -0.000982933 0.001572483 0.000232365 17 1 -0.000787829 -0.001063401 -0.001100828 18 6 -0.000536672 -0.000194011 -0.000375166 19 1 0.000303121 -0.000852403 0.001442596 20 1 -0.000921740 0.001235066 0.000351567 21 1 0.001418138 0.000673925 -0.000393809 22 6 0.000704246 -0.000896988 -0.000041301 23 1 -0.000508521 -0.000432820 -0.000245498 24 6 -0.000099229 0.000423377 -0.000349121 25 1 0.001619016 -0.000219217 0.000372963 26 1 -0.000522421 -0.001405651 -0.000507754 27 1 -0.000241042 0.000118216 0.001181961 28 6 -0.000448835 -0.000078080 0.000606750 29 1 -0.000128042 0.001153411 -0.001181171 30 1 -0.000692864 -0.001312576 -0.000562481 31 1 0.001565808 -0.000404968 0.000068227 32 6 -0.000041964 0.002932979 -0.001812294 33 6 -0.000863665 0.000087285 -0.002726211 34 6 -0.001094542 -0.001986920 -0.000869147 35 1 -0.000780861 -0.001401251 -0.000453598 36 6 -0.000472872 -0.002172963 0.001592542 37 1 -0.000300784 -0.001378660 0.001063067 38 6 0.000692680 0.000066039 0.002503317 39 1 0.000523819 -0.000038474 0.001672806 40 6 0.001005145 0.002409935 0.000942679 41 6 -0.001276213 -0.001442436 0.000102322 42 1 0.000290004 0.000176301 -0.000987502 43 6 0.002105645 -0.000801615 0.000326770 44 1 -0.000773686 -0.001047658 0.000884532 45 1 0.000083417 -0.000882095 0.000109591 46 1 -0.000214524 0.000710953 0.000525122 47 6 -0.000123147 0.000719568 0.000070443 48 1 0.001516712 -0.000550069 0.000166490 49 1 -0.000393419 -0.000015047 -0.001627111 50 1 -0.001014716 -0.001066268 0.000610779 51 6 0.000406845 -0.000059890 0.000999722 52 1 -0.000188072 0.000735406 -0.000300403 53 6 -0.000575427 0.000134491 -0.000291147 54 1 0.000102889 -0.001241939 0.001096302 55 1 0.000736769 0.001309432 0.000704701 56 1 0.000831900 -0.000425981 -0.001023892 57 6 0.000486288 -0.000003973 -0.000549421 58 1 -0.001521004 0.000329655 -0.000358745 59 1 0.000607354 0.001288974 0.000616880 60 1 -0.000046686 -0.001022074 0.001234119 61 15 0.001757383 -0.000580627 -0.000022728 62 6 0.000927493 -0.000396961 0.002744828 63 6 0.000205944 0.002372198 0.001658364 64 6 -0.000791216 0.002251656 -0.001089850 65 1 -0.000512771 0.001487059 -0.000845535 66 6 -0.000832787 0.000041742 -0.002691978 67 1 -0.000576750 0.000072032 -0.001658960 68 6 0.000173933 -0.002068379 -0.001386608 69 1 -0.000036474 -0.001351572 -0.001085072 70 6 0.000585238 -0.002150866 0.001002546 71 6 -0.000626968 0.000776934 -0.000630240 72 1 0.000741283 -0.000556047 0.000487279 73 6 0.000698065 -0.000259693 -0.000053610 74 1 -0.000875032 0.000279925 -0.001337060 75 1 -0.000037354 0.001336192 0.000807255 76 1 -0.000870163 -0.000910734 0.000667168 77 6 -0.000373176 -0.000280766 0.000404541 78 1 0.001501129 -0.000485961 -0.000356548 79 1 0.000128936 0.001323419 0.000840057 80 1 -0.000575690 0.000554885 -0.001271119 81 6 0.000162959 -0.000761214 -0.000473798 82 1 0.000582584 0.000020895 0.000908199 83 6 0.000399194 0.000110456 0.000153209 84 1 -0.000658377 -0.000295287 0.000287365 85 1 0.000354986 -0.001494318 0.000631611 86 1 -0.000243087 -0.000333090 -0.001445911 87 6 -0.000674146 0.000154135 0.000480706 88 1 -0.000073618 -0.000194049 -0.001636526 89 1 0.000479476 -0.001415765 0.000553337 90 1 0.001228932 0.001040498 0.000230087 91 6 0.002563991 -0.001108280 -0.001538809 92 6 0.002615742 0.000808493 0.000629025 93 6 0.000194489 0.001960367 0.001667892 94 1 0.000102640 0.001360794 0.001088377 95 6 -0.002151926 0.001246581 0.001270022 96 1 -0.001423346 0.000709308 0.000752125 97 6 -0.002260440 -0.001045082 -0.000411313 98 1 -0.001599197 -0.000573101 -0.000213553 99 6 0.000055462 -0.002188379 -0.001844074 100 6 0.000053282 0.000717756 0.000635956 101 1 0.001292183 -0.000514371 -0.000331161 102 6 0.000201265 -0.000425246 0.000073839 103 1 -0.000115908 0.000720882 -0.000605208 104 1 0.001574069 0.000681138 0.000401641 105 1 -0.001145220 0.001032645 0.000760300 106 6 -0.000244045 0.000062984 -0.000693424 107 1 0.001610768 0.000557432 0.000446113 108 1 -0.000010629 -0.001006751 0.000434856 109 1 -0.001159314 0.000828103 0.000999411 110 6 -0.000724613 0.000096187 -0.000319481 111 1 0.000120868 0.000355722 -0.000290980 112 6 0.000071105 0.000166657 0.000591486 113 1 -0.001497003 0.000611012 0.000304128 114 1 -0.000698157 -0.000732366 -0.000966629 115 1 0.000570122 0.000992332 -0.000892095 116 6 -0.000195781 0.000474584 -0.000284244 117 1 -0.000103844 -0.000166322 0.001025117 118 1 -0.000004462 -0.001296814 -0.000817460 119 1 -0.001574997 0.000366825 0.000208439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932979 RMS 0.001021128 Leave Link 716 at Tue Oct 8 10:27:26 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015245978 RMS 0.002080994 Search for a local minimum. Step number 4 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20810D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 6.55D-04 DEPred=-4.55D-03 R=-1.44D-01 Trust test=-1.44D-01 RLast= 1.79D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54248. Iteration 1 RMS(Cart)= 0.04505120 RMS(Int)= 0.00009337 Iteration 2 RMS(Cart)= 0.00091523 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000092 ITry= 1 IFail=0 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90086 0.00267 0.00794 0.00000 0.00794 4.90880 R2 4.63737 0.00285 0.00735 0.00000 0.00735 4.64472 R3 3.54668 0.00280 0.00856 0.00000 0.00856 3.55524 R4 3.53340 0.00609 0.00750 0.00000 0.00750 3.54089 R5 2.68227 0.00530 0.01077 0.00000 0.01077 2.69304 R6 2.67576 0.00723 0.01108 0.00000 0.01108 2.68684 R7 2.63695 0.00419 0.01032 0.00000 0.01032 2.64727 R8 2.87499 0.00320 0.00700 0.00000 0.00700 2.88198 R9 2.05049 0.00164 0.00529 0.00000 0.00529 2.05577 R10 2.62472 0.00361 0.00939 0.00000 0.00939 2.63411 R11 2.05325 0.00176 0.00554 0.00000 0.00554 2.05878 R12 2.61995 0.00405 0.00971 0.00000 0.00971 2.62966 R13 2.05277 0.00171 0.00545 0.00000 0.00545 2.05822 R14 2.64163 0.00473 0.01052 0.00000 0.01052 2.65215 R15 2.87645 0.00236 0.00651 0.00000 0.00651 2.88296 R16 2.06782 0.00132 0.00467 0.00000 0.00467 2.07249 R17 2.91050 0.00127 0.00503 0.00000 0.00503 2.91553 R18 2.90306 0.00134 0.00515 0.00000 0.00515 2.90820 R19 2.07123 0.00168 0.00617 0.00000 0.00617 2.07740 R20 2.07089 0.00187 0.00625 0.00000 0.00625 2.07714 R21 2.07101 0.00172 0.00627 0.00000 0.00627 2.07728 R22 2.06911 0.00170 0.00635 0.00000 0.00635 2.07545 R23 2.07079 0.00158 0.00603 0.00000 0.00603 2.07682 R24 2.07106 0.00162 0.00606 0.00000 0.00606 2.07712 R25 2.05535 0.00048 0.00521 0.00000 0.00521 2.06056 R26 2.90761 0.00133 0.00480 0.00000 0.00480 2.91241 R27 2.91100 0.00122 0.00475 0.00000 0.00475 2.91575 R28 2.07165 0.00167 0.00621 0.00000 0.00621 2.07786 R29 2.07112 0.00157 0.00614 0.00000 0.00614 2.07726 R30 2.06459 0.00115 0.00565 0.00000 0.00565 2.07023 R31 2.07002 0.00165 0.00636 0.00000 0.00636 2.07638 R32 2.07192 0.00158 0.00611 0.00000 0.00611 2.07803 R33 2.06923 0.00161 0.00613 0.00000 0.00613 2.07536 R34 2.67498 0.00841 0.01128 0.00000 0.01128 2.68627 R35 2.68254 0.00717 0.01161 0.00000 0.01161 2.69415 R36 2.64059 0.00488 0.01029 0.00000 0.01029 2.65088 R37 2.86523 0.00012 0.00692 0.00000 0.00692 2.87214 R38 2.05068 0.00166 0.00539 0.00000 0.00539 2.05606 R39 2.62077 0.00298 0.00933 0.00000 0.00933 2.63010 R40 2.05284 0.00177 0.00555 0.00000 0.00555 2.05840 R41 2.62003 0.00254 0.00970 0.00000 0.00970 2.62973 R42 2.05216 0.00175 0.00545 0.00000 0.00545 2.05761 R43 2.63815 0.00401 0.01041 0.00000 0.01041 2.64856 R44 2.88159 0.00212 0.00679 0.00000 0.00679 2.88838 R45 2.07624 0.00082 0.00551 0.00000 0.00551 2.08175 R46 2.89795 -0.00186 0.00536 0.00000 0.00536 2.90332 R47 2.90420 0.00114 0.00503 0.00000 0.00503 2.90923 R48 2.07081 0.00156 0.00623 0.00000 0.00623 2.07705 R49 2.06708 -0.00006 0.00572 0.00000 0.00572 2.07281 R50 2.06689 0.00085 0.00599 0.00000 0.00599 2.07288 R51 2.06823 0.00162 0.00632 0.00000 0.00632 2.07454 R52 2.06994 0.00167 0.00640 0.00000 0.00640 2.07634 R53 2.06967 0.00159 0.00611 0.00000 0.00611 2.07578 R54 2.06138 0.00075 0.00451 0.00000 0.00451 2.06589 R55 2.90761 0.00120 0.00491 0.00000 0.00491 2.91252 R56 2.90982 0.00119 0.00492 0.00000 0.00492 2.91474 R57 2.07210 0.00166 0.00613 0.00000 0.00613 2.07823 R58 2.07121 0.00166 0.00627 0.00000 0.00627 2.07748 R59 2.06536 0.00138 0.00571 0.00000 0.00571 2.07106 R60 2.06957 0.00160 0.00614 0.00000 0.00614 2.07572 R61 2.07166 0.00155 0.00601 0.00000 0.00601 2.07767 R62 2.07039 0.00160 0.00606 0.00000 0.00606 2.07645 R63 3.47376 0.00381 0.00932 0.00000 0.00932 3.48307 R64 3.48599 0.00557 0.00942 0.00000 0.00942 3.49541 R65 2.67639 0.00580 0.01155 0.00000 0.01155 2.68794 R66 2.67990 0.00648 0.01160 0.00000 0.01160 2.69150 R67 2.63531 0.00472 0.01056 0.00000 0.01056 2.64587 R68 2.87079 0.00126 0.00660 0.00000 0.00660 2.87739 R69 2.05220 0.00178 0.00541 0.00000 0.00541 2.05761 R70 2.62352 0.00408 0.00965 0.00000 0.00965 2.63317 R71 2.05310 0.00176 0.00550 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0.00000 -0.00144 -3.10446 D275 1.10094 -0.00030 -0.00090 0.00000 -0.00090 1.10004 D276 1.08253 0.00037 0.00217 0.00000 0.00217 1.08470 D277 -1.01854 0.00029 0.00215 0.00000 0.00215 -1.01639 D278 -3.09776 0.00049 0.00268 0.00000 0.00268 -3.09508 D279 3.12703 0.00004 -0.00052 0.00000 -0.00052 3.12652 D280 1.02596 -0.00005 -0.00053 0.00000 -0.00054 1.02543 D281 -1.05326 0.00015 0.00000 0.00000 0.00000 -1.05326 D282 3.13791 -0.00046 0.00012 0.00000 0.00012 3.13803 D283 1.05081 -0.00041 0.00049 0.00000 0.00049 1.05131 D284 -1.06591 -0.00038 -0.00008 0.00000 -0.00008 -1.06599 D285 1.06532 -0.00016 -0.00229 0.00000 -0.00229 1.06304 D286 -1.02177 -0.00011 -0.00191 0.00000 -0.00191 -1.02368 D287 -3.13849 -0.00008 -0.00249 0.00000 -0.00249 -3.14098 D288 -0.98479 0.00027 -0.00036 0.00000 -0.00036 -0.98515 D289 -3.07189 0.00033 0.00002 0.00000 0.00002 -3.07187 D290 1.09458 0.00036 -0.00056 0.00000 -0.00056 1.09402 D291 -1.10743 0.00002 0.00035 0.00000 0.00035 -1.10707 D292 3.09791 0.00010 0.00011 0.00000 0.00011 3.09802 D293 0.99507 -0.00012 -0.00010 0.00000 -0.00010 0.99496 D294 3.10706 0.00028 -0.00120 0.00000 -0.00120 3.10586 D295 1.02921 0.00037 -0.00144 0.00000 -0.00144 1.02777 D296 -1.07363 0.00014 -0.00165 0.00000 -0.00165 -1.07529 D297 1.06770 -0.00001 -0.00036 0.00000 -0.00036 1.06734 D298 -1.01015 0.00007 -0.00061 0.00000 -0.00061 -1.01075 D299 -3.11299 -0.00015 -0.00082 0.00000 -0.00082 -3.11381 D300 -0.90131 -0.00054 -0.00134 0.00000 -0.00134 -0.90265 D301 -3.00019 -0.00073 -0.00074 0.00000 -0.00074 -3.00093 D302 1.20776 -0.00060 -0.00079 0.00000 -0.00079 1.20697 D303 1.15866 0.00038 0.00068 0.00000 0.00068 1.15934 D304 -0.94023 0.00019 0.00128 0.00000 0.00128 -0.93894 D305 -3.01546 0.00032 0.00123 0.00000 0.00123 -3.01423 D306 -3.07115 0.00079 0.00031 0.00000 0.00031 -3.07084 D307 1.11315 0.00059 0.00091 0.00000 0.00091 1.11406 D308 -0.96208 0.00072 0.00086 0.00000 0.00086 -0.96122 Item Value Threshold Converged? Maximum Force 0.015246 0.000450 NO RMS Force 0.002081 0.000300 NO Maximum Displacement 0.204764 0.001800 NO RMS Displacement 0.045851 0.001200 NO Predicted change in Energy=-1.337604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 10:27:28 2013, MaxMem= 2147483648 cpu: 14.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.27D-02 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 50 0 0.110643 -0.549085 -1.509060 2 15 0 1.860603 0.381863 0.169816 3 6 0 3.218260 0.441003 -1.131244 4 6 0 3.655481 1.724217 -1.570665 5 6 0 4.705948 1.814675 -2.493047 6 1 0 5.042997 2.793496 -2.827356 7 6 0 5.339523 0.672376 -2.979585 8 1 0 6.168019 0.761173 -3.681465 9 6 0 4.897232 -0.581816 -2.569944 10 1 0 5.378437 -1.476927 -2.961729 11 6 0 3.830730 -0.724094 -1.668820 12 6 0 2.977982 3.003783 -1.091526 13 1 0 2.577246 2.807180 -0.089759 14 6 0 1.772300 3.334909 -1.995417 15 1 0 2.102370 3.501666 -3.030663 16 1 0 1.260867 4.240708 -1.640247 17 1 0 1.044147 2.511420 -1.997120 18 6 0 3.914678 4.219186 -0.974142 19 1 0 4.810093 3.973968 -0.387352 20 1 0 3.383591 5.041525 -0.474621 21 1 0 4.237399 4.586564 -1.958547 22 6 0 3.395677 -2.147776 -1.335186 23 1 0 2.498923 -2.099958 -0.716702 24 6 0 4.469430 -2.888414 -0.514367 25 1 0 5.400049 -2.980016 -1.092800 26 1 0 4.121157 -3.899554 -0.260144 27 1 0 4.684217 -2.353388 0.417179 28 6 0 3.023678 -2.943753 -2.603544 29 1 0 2.250523 -2.421793 -3.184136 30 1 0 2.638651 -3.934679 -2.322401 31 1 0 3.896581 -3.091777 -3.253344 32 6 0 2.604966 -0.790678 1.427612 33 6 0 2.074879 -2.056484 1.798335 34 6 0 2.737856 -2.825432 2.766315 35 1 0 2.324551 -3.791327 3.049187 36 6 0 3.916999 -2.386882 3.361610 37 1 0 4.425622 -3.007085 4.098584 38 6 0 4.430690 -1.142452 3.009408 39 1 0 5.347679 -0.784956 3.475137 40 6 0 3.787712 -0.322901 2.071713 41 6 0 0.788573 -2.623513 1.220488 42 1 0 0.615803 -2.125298 0.253280 43 6 0 -0.408548 -2.277516 2.119164 44 1 0 -0.259579 -2.707533 3.119651 45 1 0 -1.338133 -2.683900 1.702183 46 1 0 -0.526561 -1.191699 2.220728 47 6 0 0.835261 -4.130110 0.907370 48 1 0 1.715582 -4.379212 0.300617 49 1 0 -0.068255 -4.413663 0.350132 50 1 0 0.863766 -4.736905 1.822572 51 6 0 4.419653 1.042898 1.804432 52 1 0 3.755354 1.610392 1.147321 53 6 0 5.775421 0.904417 1.084618 54 1 0 6.492181 0.355968 1.713041 55 1 0 6.194855 1.898655 0.874515 56 1 0 5.659636 0.370171 0.134724 57 6 0 4.555210 1.869060 3.099858 58 1 0 3.580619 1.983112 3.593514 59 1 0 4.947401 2.868792 2.864217 60 1 0 5.245669 1.394379 3.810726 61 15 0 -1.876631 0.200202 -0.271933 62 6 0 -3.445118 -0.314446 -1.091833 63 6 0 -4.376437 0.691440 -1.471364 64 6 0 -5.590795 0.314182 -2.057353 65 1 0 -6.307217 1.086793 -2.331920 66 6 0 -5.887291 -1.024899 -2.303419 67 1 0 -6.832631 -1.302164 -2.768356 68 6 0 -4.964883 -2.006980 -1.952026 69 1 0 -5.196268 -3.052910 -2.145830 70 6 0 -3.747701 -1.684961 -1.334117 71 6 0 -4.115348 2.175295 -1.251208 72 1 0 -3.070133 2.281570 -0.942183 73 6 0 -4.996644 2.736835 -0.118521 74 1 0 -6.061166 2.645785 -0.379197 75 1 0 -4.770964 3.800147 0.043609 76 1 0 -4.818351 2.199165 0.819583 77 6 0 -4.282750 2.994546 -2.545147 78 1 0 -3.648030 2.595478 -3.347694 79 1 0 -3.999429 4.040772 -2.361520 80 1 0 -5.324701 2.985342 -2.894282 81 6 0 -2.832887 -2.845987 -0.952492 82 1 0 -2.015881 -2.445988 -0.342525 83 6 0 -3.549085 -3.913350 -0.099283 84 1 0 -4.011151 -3.467220 0.789555 85 1 0 -2.822968 -4.670655 0.228509 86 1 0 -4.333714 -4.427149 -0.671493 87 6 0 -2.206426 -3.494547 -2.202904 88 1 0 -2.986336 -3.933483 -2.840935 89 1 0 -1.509721 -4.293645 -1.909076 90 1 0 -1.655301 -2.754380 -2.798393 91 6 0 -2.324179 1.045028 1.311519 92 6 0 -1.845370 2.357067 1.585042 93 6 0 -2.352138 3.040200 2.699671 94 1 0 -1.997790 4.050046 2.897879 95 6 0 -3.296375 2.464995 3.544729 96 1 0 -3.684718 3.022056 4.396398 97 6 0 -3.726665 1.164210 3.298445 98 1 0 -4.447594 0.697517 3.967132 99 6 0 -3.247257 0.429554 2.205724 100 6 0 -0.813553 3.096476 0.736798 101 1 0 -0.477183 2.434354 -0.068387 102 6 0 -1.412279 4.366222 0.094318 103 1 0 -2.287499 4.137686 -0.525108 104 1 0 -0.658697 4.854787 -0.538806 105 1 0 -1.720609 5.081715 0.869512 106 6 0 0.425196 3.470101 1.578275 107 1 0 1.154433 3.996699 0.948936 108 1 0 0.905643 2.572441 1.985054 109 1 0 0.150143 4.136825 2.407377 110 6 0 -3.764609 -0.995304 2.046802 111 1 0 -3.182624 -1.479226 1.258320 112 6 0 -5.250631 -1.009080 1.634661 113 1 0 -5.862585 -0.559509 2.429941 114 1 0 -5.593702 -2.041863 1.481717 115 1 0 -5.415565 -0.449365 0.708813 116 6 0 -3.567271 -1.826607 3.332118 117 1 0 -2.531905 -1.774605 3.686982 118 1 0 -3.817066 -2.878707 3.134520 119 1 0 -4.226474 -1.472663 4.136476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0750940 0.0419733 0.0393169 Leave Link 202 at Tue Oct 8 10:27:28 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7930.5759485832 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3415495869 Hartrees. Nuclear repulsion after empirical dispersion term = 7930.2343989963 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 10:27:28 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125654 LenP2D= 260514. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1449 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 10:27:41 2013, MaxMem= 2147483648 cpu: 100.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 10:27:42 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001590 0.001422 0.003126 Ang= -0.43 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001817 -0.001681 -0.003703 Ang= 0.51 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.58D-01 Max alpha theta= 1.184 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 10:27:58 2013, MaxMem= 2147483648 cpu: 132.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41962745381 DIIS: error= 3.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41962745381 IErMin= 1 ErrMin= 3.85D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 75.061 Goal= None Shift= 0.000 RMSDP=4.23D-04 MaxDP=2.96D-02 OVMax= 1.50D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.23D-04 CP: 1.00D+00 E= -2555.42004796819 Delta-E= -0.000420514385 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42004796819 IErMin= 2 ErrMin= 3.09D-05 ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 2.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-02 0.991D+00 Coeff: 0.947D-02 0.991D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=6.03D-03 DE=-4.21D-04 OVMax= 6.65D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.79D-05 CP: 1.00D+00 9.90D-01 E= -2555.42000654819 Delta-E= 0.000041420000 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42004796819 IErMin= 3 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02 0.551D+00 0.447D+00 Coeff: 0.241D-02 0.551D+00 0.447D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.35D-06 MaxDP=6.67D-04 DE= 4.14D-05 OVMax= 1.07D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42102189645 Delta-E= -0.001015348256 Rises=F Damp=F DIIS: error= 4.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42102189645 IErMin= 1 ErrMin= 4.16D-04 ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.35D-06 MaxDP=6.67D-04 DE=-1.02D-03 OVMax= 3.96D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.18D-04 CP: 9.89D-01 E= -2555.42126062197 Delta-E= -0.000238725523 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42126062197 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.909D-01 0.909D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.908D-01 0.909D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=5.30D-03 DE=-2.39D-04 OVMax= 1.23D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 9.89D-01 9.99D-01 E= -2555.42089414365 Delta-E= 0.000366478320 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42126062197 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 2.30D-05 IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01 Coeff-Com: 0.135D-02 0.782D+00 0.216D+00 Coeff-En: 0.000D+00 0.853D+00 0.147D+00 Coeff: 0.431D-03 0.831D+00 0.169D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=3.04D-03 DE= 3.66D-04 OVMax= 8.16D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 9.89D-01 1.00D+00 4.11D-01 E= -2555.42126801642 Delta-E= -0.000373872765 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42126801642 IErMin= 4 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.283D-03 0.570D+00 0.719D-01 0.358D+00 Coeff-En: 0.000D+00 0.456D+00 0.000D+00 0.544D+00 Coeff: -0.283D-03 0.570D+00 0.719D-01 0.358D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=9.29D-04 DE=-3.74D-04 OVMax= 2.03D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 9.89D-01 1.00D+00 2.36D-01 6.66D-01 E= -2555.42129120041 Delta-E= -0.000023183995 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42129120041 IErMin= 5 ErrMin= 3.57D-06 ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03 0.291D+00 0.253D-01 0.225D+00 0.458D+00 Coeff: -0.242D-03 0.291D+00 0.253D-01 0.225D+00 0.458D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=7.22D-05 DE=-2.32D-05 OVMax= 7.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 9.89D-01 1.00D+00 2.29D-01 5.84D-01 7.93D-01 E= -2555.42129125378 Delta-E= -0.000000053367 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42129125378 IErMin= 6 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.118D+00 0.698D-02 0.102D+00 0.295D+00 0.478D+00 Coeff: -0.122D-03 0.118D+00 0.698D-02 0.102D+00 0.295D+00 0.478D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.64D-08 MaxDP=1.33D-05 DE=-5.34D-08 OVMax= 3.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 9.89D-01 1.00D+00 2.27D-01 5.91D-01 7.72D-01 CP: 8.73D-01 E= -2555.42129126003 Delta-E= -0.000000006252 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42129126003 IErMin= 7 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-10 BMatP= 6.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-04 0.342D-01 0.105D-02 0.332D-01 0.121D+00 0.312D+00 Coeff-Com: 0.499D+00 Coeff: -0.446D-04 0.342D-01 0.105D-02 0.332D-01 0.121D+00 0.312D+00 Coeff: 0.499D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=3.74D-06 DE=-6.25D-09 OVMax= 1.37D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 9.89D-01 1.00D+00 2.28D-01 5.92D-01 7.75D-01 CP: 9.00D-01 7.89D-01 E= -2555.42129126146 Delta-E= -0.000000001430 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42129126146 IErMin= 8 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 9.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.637D-02-0.332D-03 0.825D-02 0.441D-01 0.156D+00 Coeff-Com: 0.375D+00 0.411D+00 Coeff: -0.137D-04 0.637D-02-0.332D-03 0.825D-02 0.441D-01 0.156D+00 Coeff: 0.375D+00 0.411D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.56D-06 DE=-1.43D-09 OVMax= 5.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.90D-09 CP: 9.89D-01 1.00D+00 2.27D-01 5.92D-01 7.81D-01 CP: 9.01D-01 8.28D-01 6.22D-01 E= -2555.42129126197 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42129126197 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-05 0.253D-03-0.339D-03 0.164D-02 0.159D-01 0.701D-01 Coeff-Com: 0.200D+00 0.284D+00 0.429D+00 Coeff: -0.447D-05 0.253D-03-0.339D-03 0.164D-02 0.159D-01 0.701D-01 Coeff: 0.200D+00 0.284D+00 0.429D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=6.13D-07 DE=-5.13D-10 OVMax= 1.82D-06 SCF Done: E(RB97D) = -2555.42129126 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0045 KE= 2.544005829422D+03 PE=-2.182757290929D+04 EE= 8.797911389611D+03 Leave Link 502 at Tue Oct 8 10:45:15 2013, MaxMem= 2147483648 cpu: 8278.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125654 LenP2D= 260514. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 10:45:21 2013, MaxMem= 2147483648 cpu: 46.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 10:45:21 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 10:56:20 2013, MaxMem= 2147483648 cpu: 5267.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.75608982D-01-2.42566249D-01 1.22770432D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000606586 0.000723075 -0.000390346 2 15 0.000811567 -0.000353016 -0.000294174 3 6 -0.000023279 0.000143059 0.000011489 4 6 0.000225432 -0.000092357 0.000017495 5 6 -0.000126547 -0.000175599 -0.000053850 6 1 -0.000071196 -0.000220817 -0.000079022 7 6 -0.000171424 -0.000022240 -0.000035954 8 1 -0.000225274 -0.000019911 -0.000003955 9 6 -0.000165586 0.000204799 -0.000020280 10 1 -0.000106812 0.000189757 0.000095181 11 6 0.000307171 0.000044147 0.000129179 12 6 0.000107389 0.000445768 -0.000022528 13 1 0.000444783 -0.000015585 -0.000316154 14 6 -0.000231136 0.000036027 -0.000164156 15 1 -0.000301586 -0.000101843 0.000160921 16 1 0.000229960 -0.000283555 -0.000035045 17 1 0.000120791 0.000206940 0.000294724 18 6 -0.000092574 0.000098396 0.000191709 19 1 -0.000093104 0.000206486 -0.000316427 20 1 0.000290274 -0.000225018 -0.000056254 21 1 -0.000291555 -0.000217170 0.000097104 22 6 0.000061536 -0.000306875 -0.000093563 23 1 0.000848995 -0.000063848 0.000262991 24 6 -0.000005348 -0.000152539 0.000118176 25 1 -0.000321227 0.000151726 -0.000084232 26 1 0.000227216 0.000294763 0.000158933 27 1 0.000274920 -0.000234799 -0.000336678 28 6 -0.000000165 -0.000213048 -0.000225210 29 1 0.000062737 -0.000303089 0.000276643 30 1 0.000183460 0.000332251 0.000093685 31 1 -0.000387424 0.000062645 0.000020960 32 6 -0.000413042 0.000094940 -0.000107949 33 6 -0.000136986 -0.000122474 0.000213591 34 6 0.000164801 0.000147907 -0.000007140 35 1 0.000138461 0.000163775 0.000150084 36 6 0.000039443 0.000218577 -0.000099982 37 1 0.000055333 0.000171758 -0.000139366 38 6 -0.000098349 -0.000037325 -0.000228666 39 1 -0.000071849 -0.000063345 -0.000204307 40 6 -0.000112241 -0.000160825 0.000141417 41 6 -0.000628313 -0.000455317 -0.000168983 42 1 -0.000200981 -0.000427659 0.000376524 43 6 0.000006153 -0.000016043 0.000030736 44 1 0.000265341 0.000183336 -0.000218754 45 1 0.000084656 0.000027709 0.000548514 46 1 0.000048201 -0.000558507 -0.000048162 47 6 -0.000008919 -0.000124714 -0.000174036 48 1 -0.000414633 0.000095581 -0.000065610 49 1 0.000131127 -0.000101240 0.000394882 50 1 0.000181064 0.000357284 -0.000101982 51 6 0.000192918 0.000075027 0.000337008 52 1 -0.000256155 -0.000509106 0.000133772 53 6 0.000130694 0.000019120 0.000016605 54 1 -0.000053836 0.000230505 -0.000275270 55 1 -0.000129652 -0.000350318 -0.000114517 56 1 -0.000158698 0.000133500 0.000314428 57 6 -0.000011617 0.000235298 0.000138884 58 1 0.000370429 -0.000112665 0.000135539 59 1 -0.000188119 -0.000322014 -0.000118977 60 1 0.000042819 0.000225891 -0.000302374 61 15 0.000151736 -0.000385056 0.000217944 62 6 -0.000033583 -0.000211040 0.000095820 63 6 -0.000047250 -0.000025431 -0.000194443 64 6 0.000118790 -0.000174099 0.000128217 65 1 0.000072285 -0.000179621 -0.000002144 66 6 0.000113626 -0.000040565 0.000170530 67 1 0.000044168 -0.000004081 0.000214987 68 6 0.000048111 0.000202170 0.000120068 69 1 -0.000001534 0.000223264 0.000058201 70 6 -0.000152725 0.000216278 -0.000382401 71 6 -0.000284068 0.000277890 -0.000138060 72 1 0.000077248 -0.000283018 -0.000633413 73 6 -0.000034547 0.000055285 0.000099878 74 1 0.000206853 -0.000118686 0.000299056 75 1 -0.000079067 -0.000323510 -0.000226345 76 1 0.000143003 0.000333203 -0.000240462 77 6 0.000104450 0.000209584 0.000062215 78 1 -0.000347377 0.000108864 0.000085076 79 1 -0.000020016 -0.000277237 -0.000248469 80 1 0.000184210 -0.000115290 0.000394178 81 6 0.000197079 -0.000284339 -0.000040994 82 1 -0.000026117 0.000344860 -0.000499884 83 6 -0.000191947 -0.000291081 0.000030354 84 1 0.000603639 -0.000374957 -0.000265714 85 1 -0.000173763 0.000260897 -0.000231143 86 1 0.000088716 0.000118141 0.000392058 87 6 0.000186990 -0.000044140 0.000090224 88 1 -0.000018235 0.000050920 0.000354252 89 1 -0.000038969 0.000338484 -0.000201249 90 1 -0.000315939 -0.000218448 -0.000065484 91 6 0.000062327 0.000099143 -0.000394871 92 6 -0.000207746 -0.000067134 0.000309529 93 6 -0.000058575 -0.000148807 -0.000084328 94 1 -0.000005873 -0.000162060 -0.000115494 95 6 0.000224971 -0.000052198 -0.000084545 96 1 0.000173584 -0.000080731 -0.000111083 97 6 0.000269762 0.000024303 0.000060204 98 1 0.000183080 0.000141384 0.000083104 99 6 -0.000126688 0.000205556 0.000072423 100 6 0.000154678 0.000261162 0.000239713 101 1 -0.000225262 0.000106433 0.000233785 102 6 0.000135394 0.000276210 -0.000113464 103 1 0.000140929 0.000147942 0.000728269 104 1 -0.000361302 -0.000143029 -0.000075549 105 1 0.000196419 -0.000207523 -0.000167609 106 6 -0.000098801 0.000130983 0.000148272 107 1 -0.000487416 -0.000129494 -0.000019727 108 1 -0.000053790 0.000619795 -0.000184153 109 1 0.000176232 -0.000131860 -0.000215391 110 6 -0.000124830 0.000019281 -0.000085137 111 1 -0.000425757 0.000351593 0.000386942 112 6 -0.000148841 0.000147404 -0.000161889 113 1 0.000342111 -0.000129456 -0.000041486 114 1 -0.000130411 0.000481032 0.000219421 115 1 -0.000279798 -0.000330261 0.000158001 116 6 -0.000068373 -0.000286036 0.000018870 117 1 -0.000165282 0.000082986 -0.000329926 118 1 0.000009336 0.000313411 0.000230303 119 1 0.000380700 -0.000086457 -0.000104307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848995 RMS 0.000233646 Leave Link 716 at Tue Oct 8 10:56:20 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004048886 RMS 0.000475552 Search for a local minimum. Step number 5 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47555D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00247 0.00338 Eigenvalues --- 0.00356 0.00364 0.00368 0.00381 0.00385 Eigenvalues --- 0.00402 0.00419 0.00432 0.00454 0.00522 Eigenvalues --- 0.01199 0.01205 0.01210 0.01214 0.01259 Eigenvalues --- 0.01276 0.01279 0.01287 0.01291 0.01298 Eigenvalues --- 0.01358 0.01365 0.01731 0.01743 0.01744 Eigenvalues --- 0.01745 0.01931 0.01938 0.01941 0.01944 Eigenvalues --- 0.02043 0.02047 0.02048 0.02052 0.02055 Eigenvalues --- 0.02061 0.02064 0.02065 0.02085 0.02085 Eigenvalues --- 0.02095 0.02095 0.02115 0.02118 0.02130 Eigenvalues --- 0.02132 0.03398 0.03467 0.03596 0.03624 Eigenvalues --- 0.03648 0.03655 0.03659 0.03780 0.04776 Eigenvalues --- 0.04815 0.04832 0.04835 0.04843 0.04865 Eigenvalues --- 0.04876 0.04921 0.05212 0.05325 0.05352 Eigenvalues --- 0.05365 0.05376 0.05381 0.05400 0.05403 Eigenvalues --- 0.05404 0.05422 0.05433 0.05459 0.05460 Eigenvalues --- 0.05475 0.05477 0.05478 0.05488 0.05492 Eigenvalues --- 0.05513 0.05514 0.05540 0.05543 0.05555 Eigenvalues --- 0.05560 0.05566 0.05568 0.05570 0.05574 Eigenvalues --- 0.05574 0.05576 0.05576 0.05582 0.05583 Eigenvalues --- 0.05586 0.05597 0.05608 0.05610 0.05634 Eigenvalues --- 0.05638 0.05649 0.05689 0.07557 0.08053 Eigenvalues --- 0.10803 0.13875 0.15940 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16024 0.16515 0.16630 0.16779 Eigenvalues --- 0.16897 0.16910 0.16962 0.17001 0.17200 Eigenvalues --- 0.18105 0.18215 0.18286 0.18316 0.18378 Eigenvalues --- 0.18396 0.18641 0.18820 0.20311 0.20521 Eigenvalues --- 0.20893 0.21394 0.22082 0.22083 0.22087 Eigenvalues --- 0.22135 0.22351 0.22834 0.23433 0.23440 Eigenvalues --- 0.23442 0.23470 0.24849 0.24882 0.24892 Eigenvalues --- 0.24900 0.24908 0.24953 0.24976 0.24984 Eigenvalues --- 0.24989 0.24991 0.24995 0.24997 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25154 0.27937 Eigenvalues --- 0.27975 0.27993 0.28037 0.28039 0.28059 Eigenvalues --- 0.28081 0.28112 0.28154 0.28183 0.28189 Eigenvalues --- 0.28206 0.28286 0.28349 0.28470 0.28535 Eigenvalues --- 0.29251 0.29369 0.29438 0.29513 0.29583 Eigenvalues --- 0.29718 0.29889 0.30123 0.33173 0.33312 Eigenvalues --- 0.33350 0.33353 0.33364 0.33366 0.33371 Eigenvalues --- 0.33387 0.33391 0.33397 0.33398 0.33399 Eigenvalues --- 0.33403 0.33408 0.33411 0.33414 0.33417 Eigenvalues --- 0.33422 0.33426 0.33427 0.33432 0.33437 Eigenvalues --- 0.33440 0.33441 0.33443 0.33444 0.33445 Eigenvalues --- 0.33456 0.33471 0.33477 0.33488 0.33495 Eigenvalues --- 0.33498 0.33505 0.33513 0.33517 0.33546 Eigenvalues --- 0.33550 0.33580 0.33672 0.33700 0.33726 Eigenvalues --- 0.33737 0.33755 0.33772 0.33785 0.33796 Eigenvalues --- 0.33840 0.33878 0.33907 0.33936 0.33951 Eigenvalues --- 0.34099 0.34152 0.34175 0.34428 0.34539 Eigenvalues --- 0.34552 0.34559 0.34570 0.34591 0.34613 Eigenvalues --- 0.34632 0.34652 0.34663 0.34701 0.34728 Eigenvalues --- 0.35095 0.38785 0.38879 0.38914 0.39613 Eigenvalues --- 0.39639 0.39723 0.39735 0.40560 0.42362 Eigenvalues --- 0.42370 0.42372 0.42436 0.44373 0.44404 Eigenvalues --- 0.44462 0.44555 0.44595 0.44683 0.44745 Eigenvalues --- 0.45740 0.45773 0.45892 0.45911 0.52024 Eigenvalues --- 2.40882 RFO step: Lambda=-2.42459955D-03 EMin= 1.41961897D-03 Quartic linear search produced a step of -0.01171. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.20734029 RMS(Int)= 0.00341630 Iteration 2 RMS(Cart)= 0.01377655 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 ITry= 1 IFail=0 DXMaxC= 9.81D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90880 0.00031 0.00008 -0.00250 -0.00242 4.90638 R2 4.64472 0.00023 0.00007 -0.00172 -0.00164 4.64308 R3 3.55524 0.00077 0.00008 -0.00203 -0.00195 3.55329 R4 3.54089 0.00128 0.00007 -0.00093 -0.00086 3.54003 R5 2.69304 0.00016 0.00011 -0.00675 -0.00664 2.68639 R6 2.68684 0.00099 0.00011 -0.00563 -0.00552 2.68132 R7 2.64727 -0.00055 0.00010 -0.00783 -0.00773 2.63955 R8 2.88198 0.00003 0.00007 -0.00513 -0.00506 2.87692 R9 2.05577 -0.00024 0.00005 -0.00402 -0.00396 2.05181 R10 2.63411 -0.00074 0.00009 -0.00767 -0.00758 2.62653 R11 2.05878 -0.00023 0.00005 -0.00416 -0.00411 2.05468 R12 2.62966 -0.00063 0.00010 -0.00773 -0.00763 2.62203 R13 2.05822 -0.00023 0.00005 -0.00412 -0.00407 2.05415 R14 2.65215 -0.00033 0.00010 -0.00766 -0.00755 2.64460 R15 2.88296 -0.00006 0.00006 -0.00456 -0.00450 2.87846 R16 2.07249 -0.00050 0.00005 -0.00433 -0.00428 2.06821 R17 2.91553 -0.00026 0.00005 -0.00411 -0.00406 2.91147 R18 2.90820 -0.00021 0.00005 -0.00396 -0.00391 2.90430 R19 2.07740 -0.00036 0.00006 -0.00486 -0.00480 2.07260 R20 2.07714 -0.00036 0.00006 -0.00511 -0.00505 2.07209 R21 2.07728 -0.00037 0.00006 -0.00498 -0.00492 2.07236 R22 2.07545 -0.00039 0.00006 -0.00505 -0.00499 2.07046 R23 2.07682 -0.00036 0.00006 -0.00477 -0.00471 2.07211 R24 2.07712 -0.00037 0.00006 -0.00482 -0.00476 2.07236 R25 2.06056 -0.00088 0.00005 -0.00532 -0.00527 2.05529 R26 2.91241 -0.00012 0.00005 -0.00348 -0.00344 2.90897 R27 2.91575 -0.00018 0.00005 -0.00359 -0.00354 2.91221 R28 2.07786 -0.00035 0.00006 -0.00488 -0.00482 2.07305 R29 2.07726 -0.00040 0.00006 -0.00493 -0.00487 2.07239 R30 2.07023 -0.00047 0.00006 -0.00471 -0.00466 2.06558 R31 2.07638 -0.00041 0.00006 -0.00511 -0.00505 2.07133 R32 2.07803 -0.00039 0.00006 -0.00490 -0.00484 2.07319 R33 2.07536 -0.00039 0.00006 -0.00490 -0.00483 2.07052 R34 2.68627 0.00118 0.00011 -0.00557 -0.00546 2.68081 R35 2.69415 0.00041 0.00011 -0.00718 -0.00706 2.68709 R36 2.65088 -0.00029 0.00010 -0.00739 -0.00729 2.64359 R37 2.87214 -0.00028 0.00007 -0.00505 -0.00498 2.86716 R38 2.05606 -0.00025 0.00005 -0.00411 -0.00406 2.05200 R39 2.63010 -0.00073 0.00009 -0.00747 -0.00738 2.62273 R40 2.05840 -0.00023 0.00005 -0.00418 -0.00413 2.05427 R41 2.62973 -0.00095 0.00010 -0.00805 -0.00795 2.62178 R42 2.05761 -0.00022 0.00005 -0.00409 -0.00404 2.05357 R43 2.64856 -0.00056 0.00010 -0.00793 -0.00783 2.64072 R44 2.88838 -0.00018 0.00007 -0.00499 -0.00493 2.88345 R45 2.08175 -0.00059 0.00005 -0.00491 -0.00486 2.07690 R46 2.90332 -0.00051 0.00005 -0.00448 -0.00443 2.89889 R47 2.90923 -0.00025 0.00005 -0.00394 -0.00389 2.90534 R48 2.07705 -0.00038 0.00006 -0.00495 -0.00489 2.07216 R49 2.07281 -0.00055 0.00006 -0.00481 -0.00476 2.06805 R50 2.07288 -0.00055 0.00006 -0.00509 -0.00503 2.06786 R51 2.07454 -0.00043 0.00006 -0.00511 -0.00505 2.06949 R52 2.07634 -0.00042 0.00006 -0.00514 -0.00508 2.07126 R53 2.07578 -0.00040 0.00006 -0.00491 -0.00485 2.07093 R54 2.06589 -0.00047 0.00004 -0.00395 -0.00390 2.06199 R55 2.91252 -0.00023 0.00005 -0.00381 -0.00377 2.90875 R56 2.91474 -0.00021 0.00005 -0.00379 -0.00375 2.91100 R57 2.07823 -0.00036 0.00006 -0.00485 -0.00479 2.07344 R58 2.07748 -0.00038 0.00006 -0.00498 -0.00492 2.07256 R59 2.07106 -0.00037 0.00006 -0.00456 -0.00451 2.06656 R60 2.07572 -0.00041 0.00006 -0.00495 -0.00489 2.07083 R61 2.07767 -0.00039 0.00006 -0.00482 -0.00476 2.07291 R62 2.07645 -0.00038 0.00006 -0.00483 -0.00478 2.07168 R63 3.48307 0.00063 0.00009 -0.00427 -0.00417 3.47890 R64 3.49541 0.00118 0.00009 -0.00191 -0.00181 3.49359 R65 2.68794 0.00008 0.00011 -0.00765 -0.00753 2.68040 R66 2.69150 0.00024 0.00011 -0.00746 -0.00734 2.68416 R67 2.64587 -0.00038 0.00010 -0.00773 -0.00764 2.63823 R68 2.87739 -0.00043 0.00007 -0.00534 -0.00527 2.87212 R69 2.05761 -0.00018 0.00005 -0.00398 -0.00393 2.05368 R70 2.63317 -0.00050 0.00010 -0.00733 -0.00725 2.62592 R71 2.05860 -0.00022 0.00005 -0.00412 -0.00407 2.05453 R72 2.63127 -0.00056 0.00010 -0.00742 -0.00733 2.62394 R73 2.05717 -0.00022 0.00005 -0.00404 -0.00399 2.05319 R74 2.65036 -0.00040 0.00010 -0.00754 -0.00744 2.64293 R75 2.88485 0.00004 0.00007 -0.00475 -0.00468 2.88017 R76 2.06946 -0.00046 0.00005 -0.00414 -0.00409 2.06537 R77 2.91226 -0.00025 0.00005 -0.00392 -0.00387 2.90839 R78 2.91133 -0.00024 0.00005 -0.00417 -0.00412 2.90721 R79 2.07823 -0.00038 0.00006 -0.00489 -0.00483 2.07340 R80 2.07685 -0.00040 0.00006 -0.00493 -0.00487 2.07198 R81 2.07088 -0.00043 0.00006 -0.00476 -0.00470 2.06618 R82 2.07544 -0.00037 0.00006 -0.00484 -0.00478 2.07066 R83 2.07748 -0.00037 0.00006 -0.00480 -0.00474 2.07274 R84 2.07667 -0.00045 0.00006 -0.00500 -0.00494 2.07173 R85 2.06971 -0.00047 0.00005 -0.00430 -0.00425 2.06546 R86 2.91543 -0.00003 0.00005 -0.00342 -0.00337 2.91206 R87 2.91325 -0.00026 0.00005 -0.00395 -0.00390 2.90935 R88 2.07231 -0.00075 0.00006 -0.00547 -0.00542 2.06689 R89 2.07716 -0.00037 0.00006 -0.00489 -0.00483 2.07233 R90 2.07617 -0.00042 0.00006 -0.00491 -0.00485 2.07132 R91 2.07699 -0.00036 0.00006 -0.00481 -0.00475 2.07224 R92 2.07895 -0.00039 0.00006 -0.00489 -0.00483 2.07412 R93 2.07543 -0.00039 0.00006 -0.00497 -0.00490 2.07052 R94 2.68947 0.00151 0.00012 -0.00490 -0.00478 2.68469 R95 2.69277 0.00052 0.00011 -0.00644 -0.00633 2.68643 R96 2.64958 -0.00040 0.00010 -0.00755 -0.00745 2.64213 R97 2.88509 0.00014 0.00007 -0.00492 -0.00485 2.88024 R98 2.05680 -0.00020 0.00005 -0.00402 -0.00396 2.05284 R99 2.62975 -0.00097 0.00009 -0.00816 -0.00807 2.62168 R100 2.05839 -0.00022 0.00005 -0.00414 -0.00409 2.05430 R101 2.63062 -0.00093 0.00009 -0.00827 -0.00817 2.62245 R102 2.05684 -0.00023 0.00005 -0.00411 -0.00405 2.05278 R103 2.64804 -0.00048 0.00010 -0.00798 -0.00788 2.64016 R104 2.88029 -0.00048 0.00006 -0.00506 -0.00500 2.87528 R105 2.06998 -0.00033 0.00005 -0.00412 -0.00407 2.06591 R106 2.91748 -0.00004 0.00005 -0.00365 -0.00360 2.91388 R107 2.91666 -0.00038 0.00005 -0.00452 -0.00446 2.91220 R108 2.07175 -0.00072 0.00006 -0.00544 -0.00539 2.06637 R109 2.07649 -0.00040 0.00006 -0.00516 -0.00509 2.07139 R110 2.07691 -0.00033 0.00006 -0.00478 -0.00471 2.07220 R111 2.07454 -0.00049 0.00006 -0.00522 -0.00516 2.06938 R112 2.07190 -0.00065 0.00006 -0.00515 -0.00510 2.06680 R113 2.07662 -0.00030 0.00006 -0.00471 -0.00465 2.07197 R114 2.06542 -0.00061 0.00005 -0.00452 -0.00447 2.06095 R115 2.91429 0.00000 0.00005 -0.00343 -0.00338 2.91091 R116 2.91658 -0.00018 0.00005 -0.00388 -0.00383 2.91275 R117 2.07790 -0.00037 0.00006 -0.00491 -0.00485 2.07306 R118 2.07675 -0.00049 0.00006 -0.00504 -0.00498 2.07176 R119 2.06809 -0.00045 0.00006 -0.00483 -0.00477 2.06332 R120 2.07062 -0.00038 0.00006 -0.00485 -0.00479 2.06583 R121 2.07729 -0.00039 0.00006 -0.00478 -0.00472 2.07256 R122 2.07596 -0.00040 0.00006 -0.00497 -0.00491 2.07105 A1 1.68115 0.00405 0.00007 0.01029 0.01035 1.69150 A2 1.62127 -0.00022 0.00001 0.00290 0.00285 1.62413 A3 2.06827 0.00246 0.00004 0.01103 0.01103 2.07930 A4 1.76931 0.00072 -0.00001 0.00552 0.00547 1.77478 A5 2.05211 -0.00196 0.00000 -0.00349 -0.00350 2.04861 A6 2.14906 0.00264 0.00001 0.00532 0.00532 2.15438 A7 2.08187 -0.00068 0.00000 -0.00182 -0.00182 2.08005 A8 2.08430 0.00044 0.00000 0.00147 0.00147 2.08577 A9 2.12036 -0.00012 0.00002 -0.00095 -0.00094 2.11943 A10 2.07808 -0.00032 -0.00002 -0.00067 -0.00069 2.07739 A11 2.08606 0.00001 0.00000 0.00018 0.00018 2.08624 A12 2.11501 0.00006 0.00001 -0.00021 -0.00021 2.11480 A13 2.08204 -0.00007 0.00000 0.00005 0.00004 2.08208 A14 2.09871 0.00001 0.00000 0.00019 0.00019 2.09890 A15 2.08447 -0.00002 0.00000 -0.00036 -0.00036 2.08411 A16 2.09996 0.00001 0.00000 0.00018 0.00018 2.10014 A17 2.08793 -0.00026 0.00000 -0.00061 -0.00061 2.08732 A18 2.11989 0.00044 0.00000 0.00092 0.00093 2.12081 A19 2.07531 -0.00019 0.00000 -0.00028 -0.00029 2.07502 A20 2.07949 -0.00024 0.00000 0.00008 0.00007 2.07956 A21 2.16419 0.00175 0.00003 0.00273 0.00275 2.16693 A22 2.03949 -0.00151 -0.00003 -0.00277 -0.00280 2.03669 A23 1.87433 -0.00009 0.00004 -0.00311 -0.00307 1.87125 A24 1.92109 0.00011 -0.00002 0.00122 0.00121 1.92229 A25 2.00005 -0.00002 0.00001 -0.00005 -0.00004 2.00001 A26 1.86301 -0.00011 0.00000 -0.00040 -0.00040 1.86260 A27 1.86953 0.00008 -0.00002 0.00184 0.00182 1.87134 A28 1.92926 0.00002 0.00000 0.00035 0.00035 1.92961 A29 1.92798 -0.00002 0.00001 -0.00068 -0.00067 1.92731 A30 1.92961 -0.00001 0.00000 -0.00039 -0.00039 1.92923 A31 1.93669 -0.00004 -0.00001 0.00041 0.00040 1.93709 A32 1.89546 0.00001 0.00000 0.00004 0.00004 1.89550 A33 1.88711 0.00005 0.00000 0.00054 0.00054 1.88765 A34 1.88560 0.00002 0.00000 0.00011 0.00011 1.88571 A35 1.93976 0.00001 0.00000 0.00023 0.00023 1.93999 A36 1.90867 0.00010 0.00000 0.00075 0.00074 1.90941 A37 1.95450 -0.00008 0.00001 -0.00125 -0.00123 1.95327 A38 1.89463 -0.00004 0.00000 -0.00006 -0.00006 1.89457 A39 1.88994 0.00001 0.00000 0.00009 0.00008 1.89002 A40 1.87429 -0.00001 0.00000 0.00027 0.00026 1.87455 A41 1.89404 -0.00004 0.00003 -0.00112 -0.00109 1.89295 A42 1.94578 -0.00010 -0.00001 -0.00046 -0.00047 1.94531 A43 1.95023 0.00023 0.00001 0.00006 0.00006 1.95030 A44 1.86707 0.00016 0.00000 0.00115 0.00115 1.86822 A45 1.86566 0.00002 -0.00002 0.00201 0.00199 1.86765 A46 1.93678 -0.00025 0.00000 -0.00147 -0.00147 1.93531 A47 1.92786 -0.00020 0.00001 -0.00176 -0.00174 1.92612 A48 1.92249 0.00009 0.00000 0.00069 0.00069 1.92317 A49 1.93347 0.00022 0.00000 0.00128 0.00128 1.93474 A50 1.88934 0.00001 0.00000 0.00009 0.00008 1.88942 A51 1.89871 -0.00005 -0.00001 -0.00009 -0.00010 1.89862 A52 1.89093 -0.00009 0.00000 -0.00022 -0.00021 1.89072 A53 1.93794 0.00003 0.00000 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0.00874 0.00008 0.00002 -0.00017 -0.00016 0.00859 D248 -3.14105 0.00015 0.00002 0.00146 0.00147 -3.13958 D249 -0.05025 -0.00015 0.00003 -0.02065 -0.02063 -0.07088 D250 2.02979 0.00022 0.00004 -0.01705 -0.01700 2.01278 D251 -2.11087 -0.00038 0.00003 -0.02468 -0.02465 -2.13552 D252 3.10133 -0.00022 0.00000 -0.02054 -0.02053 3.08080 D253 -1.10182 0.00015 0.00002 -0.01693 -0.01691 -1.11873 D254 1.04072 -0.00046 0.00000 -0.02456 -0.02456 1.01616 D255 -3.12666 -0.00003 0.00000 -0.00073 -0.00073 -3.12739 D256 0.02832 -0.00004 0.00000 -0.00201 -0.00201 0.02631 D257 0.00666 0.00005 0.00000 0.00091 0.00091 0.00757 D258 -3.12155 0.00004 0.00000 -0.00037 -0.00038 -3.12192 D259 3.11689 0.00006 0.00001 0.00263 0.00264 3.11954 D260 -0.01921 -0.00005 0.00001 -0.00087 -0.00086 -0.02007 D261 -0.01131 0.00005 0.00001 0.00135 0.00136 -0.00995 D262 3.13578 -0.00006 0.00000 -0.00215 -0.00215 3.13363 D263 -0.02764 0.00009 0.00000 0.00406 0.00406 -0.02358 D264 3.12074 0.00022 0.00002 0.00763 0.00764 3.12838 D265 3.11939 -0.00002 -0.00001 0.00060 0.00059 3.11998 D266 -0.01542 0.00012 0.00001 0.00416 0.00417 -0.01125 D267 0.16477 0.00000 -0.00001 -0.01670 -0.01671 0.14806 D268 -1.91049 -0.00015 -0.00001 -0.01852 -0.01854 -1.92903 D269 2.21790 -0.00001 0.00000 -0.01780 -0.01780 2.20009 D270 -2.98397 -0.00015 -0.00003 -0.02045 -0.02047 -3.00445 D271 1.22395 -0.00029 -0.00003 -0.02227 -0.02230 1.20165 D272 -0.93085 -0.00016 -0.00002 -0.02155 -0.02156 -0.95242 D273 -1.00337 -0.00027 -0.00001 -0.00583 -0.00585 -1.00922 D274 -3.10446 -0.00032 -0.00001 -0.00658 -0.00660 -3.11106 D275 1.10004 -0.00026 -0.00001 -0.00623 -0.00624 1.09380 D276 1.08470 0.00008 0.00002 -0.00239 -0.00237 1.08233 D277 -1.01639 0.00003 0.00002 -0.00314 -0.00312 -1.01951 D278 -3.09508 0.00008 0.00003 -0.00279 -0.00276 -3.09784 D279 3.12652 0.00020 -0.00001 0.00205 0.00205 3.12856 D280 1.02543 0.00016 -0.00001 0.00130 0.00129 1.02672 D281 -1.05326 0.00021 0.00000 0.00165 0.00165 -1.05161 D282 3.13803 0.00006 0.00000 0.00748 0.00748 -3.13768 D283 1.05131 -0.00003 0.00000 0.00572 0.00572 1.05703 D284 -1.06599 0.00002 0.00000 0.00669 0.00668 -1.05931 D285 1.06304 0.00003 -0.00002 0.00461 0.00459 1.06763 D286 -1.02368 -0.00006 -0.00002 0.00285 0.00283 -1.02085 D287 -3.14098 -0.00001 -0.00002 0.00382 0.00380 -3.13719 D288 -0.98515 0.00010 0.00000 0.00123 0.00123 -0.98392 D289 -3.07187 0.00000 0.00000 -0.00053 -0.00052 -3.07240 D290 1.09402 0.00005 -0.00001 0.00044 0.00044 1.09446 D291 -1.10707 -0.00003 0.00000 0.00392 0.00393 -1.10315 D292 3.09802 0.00003 0.00000 0.00475 0.00475 3.10277 D293 0.99496 -0.00007 0.00000 0.00369 0.00368 0.99865 D294 3.10586 0.00005 -0.00001 0.00457 0.00456 3.11042 D295 1.02777 0.00011 -0.00001 0.00539 0.00538 1.03315 D296 -1.07529 0.00001 -0.00002 0.00433 0.00431 -1.07097 D297 1.06734 0.00007 0.00000 0.00347 0.00346 1.07080 D298 -1.01075 0.00012 -0.00001 0.00429 0.00428 -1.00647 D299 -3.11381 0.00002 -0.00001 0.00323 0.00322 -3.11059 D300 -0.90265 -0.00009 -0.00001 0.00039 0.00038 -0.90227 D301 -3.00093 -0.00010 -0.00001 0.00009 0.00008 -3.00086 D302 1.20697 -0.00009 -0.00001 0.00013 0.00012 1.20709 D303 1.15934 -0.00007 0.00001 -0.00144 -0.00144 1.15790 D304 -0.93894 -0.00008 0.00001 -0.00175 -0.00174 -0.94068 D305 -3.01423 -0.00007 0.00001 -0.00171 -0.00170 -3.01592 D306 -3.07084 0.00018 0.00000 0.00143 0.00143 -3.06940 D307 1.11406 0.00017 0.00001 0.00112 0.00113 1.11520 D308 -0.96122 0.00018 0.00001 0.00116 0.00117 -0.96005 Item Value Threshold Converged? Maximum Force 0.004049 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.980518 0.001800 NO RMS Displacement 0.215734 0.001200 NO Predicted change in Energy=-1.242603D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 10:56:23 2013, MaxMem= 2147483648 cpu: 18.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.54D-02 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 50 0 0.112283 -0.542913 -1.470293 2 15 0 1.848148 0.365234 0.233539 3 6 0 3.162172 0.618392 -1.087392 4 6 0 3.396824 1.948947 -1.529488 5 6 0 4.402997 2.195154 -2.466511 6 1 0 4.583607 3.211432 -2.803341 7 6 0 5.188853 1.163335 -2.966108 8 1 0 5.981481 1.374551 -3.679776 9 6 0 4.946165 -0.139036 -2.553636 10 1 0 5.549395 -0.950043 -2.953601 11 6 0 3.931799 -0.439161 -1.637407 12 6 0 2.542521 3.110337 -1.040565 13 1 0 2.189885 2.853030 -0.036943 14 6 0 1.290395 3.257452 -1.926141 15 1 0 1.577739 3.469462 -2.963154 16 1 0 0.657299 4.076288 -1.564185 17 1 0 0.693438 2.337555 -1.918237 18 6 0 3.286971 4.450463 -0.931576 19 1 0 4.213385 4.342500 -0.356660 20 1 0 2.646262 5.183020 -0.426405 21 1 0 3.539289 4.859828 -1.917167 22 6 0 3.731461 -1.910010 -1.295851 23 1 0 2.863121 -1.997633 -0.646842 24 6 0 4.933902 -2.476694 -0.519553 25 1 0 5.842851 -2.422848 -1.131386 26 1 0 4.755979 -3.527330 -0.260376 27 1 0 5.098483 -1.917627 0.405179 28 6 0 3.441902 -2.753633 -2.552580 29 1 0 2.581233 -2.356947 -3.103326 30 1 0 3.222727 -3.789168 -2.264085 31 1 0 4.303183 -2.766561 -3.229725 32 6 0 2.701509 -0.833500 1.392886 33 6 0 2.225472 -2.114984 1.771932 34 6 0 2.982415 -2.897832 2.650100 35 1 0 2.610537 -3.875912 2.940250 36 6 0 4.200695 -2.458428 3.149048 37 1 0 4.781432 -3.090002 3.816572 38 6 0 4.660232 -1.198610 2.793349 39 1 0 5.607948 -0.839669 3.185676 40 6 0 3.925309 -0.365670 1.945495 41 6 0 0.897828 -2.684545 1.308285 42 1 0 0.622437 -2.157816 0.383828 43 6 0 -0.203367 -2.391418 2.335263 44 1 0 0.054205 -2.853062 3.295961 45 1 0 -1.163725 -2.797497 2.002931 46 1 0 -0.323512 -1.314630 2.488566 47 6 0 0.934962 -4.177363 0.942446 48 1 0 1.751387 -4.391054 0.244528 49 1 0 -0.013187 -4.459983 0.470752 50 1 0 1.064752 -4.808998 1.828542 51 6 0 4.509362 1.015463 1.663376 52 1 0 3.777278 1.586517 1.090160 53 6 0 5.791782 0.922040 0.817238 54 1 0 6.569395 0.367820 1.357649 55 1 0 6.175445 1.926545 0.601288 56 1 0 5.595654 0.416404 -0.132378 57 6 0 4.753509 1.805209 2.963234 58 1 0 3.830923 1.885491 3.549105 59 1 0 5.104475 2.816474 2.723568 60 1 0 5.514429 1.323424 3.588315 61 15 0 -1.899246 0.144188 -0.238000 62 6 0 -3.439917 -0.350090 -1.116141 63 6 0 -4.406776 0.647163 -1.403455 64 6 0 -5.594512 0.283949 -2.040975 65 1 0 -6.339508 1.048747 -2.243748 66 6 0 -5.828450 -1.029114 -2.430928 67 1 0 -6.753617 -1.294737 -2.936432 68 6 0 -4.868070 -1.999158 -2.176575 69 1 0 -5.047817 -3.024018 -2.489357 70 6 0 -3.676535 -1.693835 -1.510962 71 6 0 -4.209448 2.106909 -1.029045 72 1 0 -3.173491 2.217962 -0.698907 73 6 0 -5.122252 2.513763 0.141402 74 1 0 -6.176938 2.408602 -0.142175 75 1 0 -4.941913 3.560284 0.414284 76 1 0 -4.932925 1.891321 1.020147 77 6 0 -4.395196 3.047169 -2.232446 78 1 0 -3.739203 2.757287 -3.060880 79 1 0 -4.155317 4.076657 -1.939723 80 1 0 -5.430267 3.034063 -2.593495 81 6 0 -2.703005 -2.840381 -1.264750 82 1 0 -1.919757 -2.474691 -0.595846 83 6 0 -3.363821 -4.047287 -0.570942 84 1 0 -3.858015 -3.749187 0.358144 85 1 0 -2.601299 -4.798666 -0.333065 86 1 0 -4.110392 -4.522122 -1.217927 87 6 0 -2.026762 -3.283671 -2.574883 88 1 0 -2.771756 -3.679237 -3.275596 89 1 0 -1.288362 -4.070826 -2.375321 90 1 0 -1.516350 -2.443537 -3.058779 91 6 0 -2.396021 0.908065 1.370574 92 6 0 -1.949913 2.210505 1.721238 93 6 0 -2.498418 2.827874 2.849438 94 1 0 -2.167905 3.830512 3.105474 95 6 0 -3.451394 2.198893 3.637422 96 1 0 -3.871656 2.706377 4.502060 97 6 0 -3.850735 0.909070 3.316941 98 1 0 -4.581089 0.400317 3.939653 99 6 0 -3.332285 0.239541 2.205698 100 6 0 -0.910810 3.013508 0.947602 101 1 0 -0.520003 2.397885 0.133088 102 6 0 -1.523486 4.289558 0.336078 103 1 0 -2.360934 4.062753 -0.329449 104 1 0 -0.762547 4.829655 -0.239054 105 1 0 -1.888057 4.956303 1.126638 106 6 0 0.272823 3.392765 1.858683 107 1 0 1.007174 3.971876 1.289001 108 1 0 0.766628 2.497949 2.248100 109 1 0 -0.064838 4.010208 2.699474 110 6 0 -3.828832 -1.177627 1.960456 111 1 0 -3.233638 -1.605934 1.153163 112 6 0 -5.309592 -1.184934 1.536085 113 1 0 -5.930013 -0.786713 2.348450 114 1 0 -5.640230 -2.208753 1.325341 115 1 0 -5.474023 -0.578796 0.642932 116 6 0 -3.632020 -2.078400 3.195633 117 1 0 -2.602927 -2.033909 3.561768 118 1 0 -3.865765 -3.118071 2.936179 119 1 0 -4.301643 -1.779653 4.010171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759193 0.0415435 0.0389738 Leave Link 202 at Tue Oct 8 10:56:23 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7926.2442866582 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3392213621 Hartrees. Nuclear repulsion after empirical dispersion term = 7925.9050652961 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 10:56:23 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125421 LenP2D= 260087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.84D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1457 1457 1457 1457 1457 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 10:56:36 2013, MaxMem= 2147483648 cpu: 99.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 10:56:38 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999458 -0.025163 -0.003116 -0.020991 Ang= -3.77 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.43776333379 Leave Link 401 at Tue Oct 8 10:57:18 2013, MaxMem= 2147483648 cpu: 314.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.30902316535 DIIS: error= 3.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.30902316535 IErMin= 1 ErrMin= 3.99D-03 ErrMax= 3.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-02 BMatP= 6.16D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.434 Goal= None Shift= 0.000 GapD= 0.434 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.48D-04 MaxDP=4.63D-02 OVMax= 4.82D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.48D-04 CP: 9.99D-01 E= -2555.41217228331 Delta-E= -0.103149117958 Rises=F Damp=F DIIS: error= 3.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41217228331 IErMin= 2 ErrMin= 3.75D-04 ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-04 BMatP= 6.16D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 Coeff-Com: 0.114D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.113D-01 0.989D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.38D-05 MaxDP=1.01D-02 DE=-1.03D-01 OVMax= 2.12D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.35D-05 CP: 9.99D-01 9.88D-01 E= -2555.40946806383 Delta-E= 0.002704219476 Rises=F Damp=F DIIS: error= 9.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41217228331 IErMin= 2 ErrMin= 3.75D-04 ErrMax= 9.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 6.95D-04 IDIUse=3 WtCom= 2.40D-01 WtEn= 7.60D-01 Coeff-Com: -0.106D-02 0.688D+00 0.313D+00 Coeff-En: 0.000D+00 0.768D+00 0.232D+00 Coeff: -0.254D-03 0.749D+00 0.251D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=7.07D-03 DE= 2.70D-03 OVMax= 1.56D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.97D-05 CP: 9.99D-01 9.92D-01 6.31D-01 E= -2555.41281027915 Delta-E= -0.003342215316 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41281027915 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 6.95D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.145D-02 0.417D+00 0.148D+00 0.437D+00 Coeff-En: 0.000D+00 0.114D+00 0.000D+00 0.886D+00 Coeff: -0.144D-02 0.416D+00 0.148D+00 0.438D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.72D-03 DE=-3.34D-03 OVMax= 9.42D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.51D-05 CP: 9.99D-01 9.92D-01 5.98D-01 8.85D-01 E= -2555.41289861899 Delta-E= -0.000088339844 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41289861899 IErMin= 4 ErrMin= 1.65D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.941D-03 0.242D+00 0.755D-01 0.351D+00 0.332D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.328D+00 0.672D+00 Coeff: -0.939D-03 0.242D+00 0.754D-01 0.351D+00 0.332D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.77D-06 MaxDP=1.78D-03 DE=-8.83D-05 OVMax= 6.09D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 8.47D-06 CP: 9.99D-01 9.93D-01 5.96D-01 9.93D-01 7.60D-01 E= -2555.41293716534 Delta-E= -0.000038546354 Rises=F Damp=F DIIS: error= 5.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41293716534 IErMin= 6 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-06 BMatP= 4.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-03 0.102D+00 0.272D-01 0.188D+00 0.278D+00 0.405D+00 Coeff: -0.427D-03 0.102D+00 0.272D-01 0.188D+00 0.278D+00 0.405D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=6.67D-04 DE=-3.85D-05 OVMax= 1.55D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2555.41329669699 Delta-E= -0.000359531643 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41329669699 IErMin= 1 ErrMin= 4.36D-04 ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=6.67D-04 DE=-3.60D-04 OVMax= 2.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.39D-04 CP: 9.88D-01 E= -2555.41357621216 Delta-E= -0.000279515176 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41357621216 IErMin= 2 ErrMin= 4.52D-05 ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-06 BMatP= 2.96D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01 0.970D+00 Coeff: 0.298D-01 0.970D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.46D-06 MaxDP=1.20D-03 DE=-2.80D-04 OVMax= 3.24D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.44D-06 CP: 9.88D-01 1.00D+00 E= -2555.41351024219 Delta-E= 0.000065969969 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41357621216 IErMin= 2 ErrMin= 4.52D-05 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-05 BMatP= 6.87D-06 IDIUse=3 WtCom= 4.34D-01 WtEn= 5.66D-01 Coeff-Com: 0.129D-02 0.752D+00 0.247D+00 Coeff-En: 0.000D+00 0.834D+00 0.166D+00 Coeff: 0.561D-03 0.798D+00 0.201D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=1.04D-03 DE= 6.60D-05 OVMax= 2.73D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 9.88D-01 1.00D+00 3.69D-01 E= -2555.41358148958 Delta-E= -0.000071247381 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41358148958 IErMin= 4 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 6.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-04 0.536D+00 0.124D+00 0.340D+00 Coeff: -0.660D-04 0.536D+00 0.124D+00 0.340D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.29D-04 DE=-7.12D-05 OVMax= 5.97D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 8.33D-07 CP: 9.88D-01 1.00D+00 2.82D-01 6.13D-01 E= -2555.41358423271 Delta-E= -0.000002743132 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41358423271 IErMin= 5 ErrMin= 6.66D-06 ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.328D+00 0.679D-01 0.259D+00 0.345D+00 Coeff: -0.214D-03 0.328D+00 0.679D-01 0.259D+00 0.345D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=7.12D-05 DE=-2.74D-06 OVMax= 2.29D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 9.88D-01 1.00D+00 2.61D-01 6.29D-01 6.15D-01 E= -2555.41358439339 Delta-E= -0.000000160680 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41358439339 IErMin= 6 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.150D+00 0.294D-01 0.132D+00 0.255D+00 0.434D+00 Coeff: -0.136D-03 0.150D+00 0.294D-01 0.132D+00 0.255D+00 0.434D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.74D-05 DE=-1.61D-07 OVMax= 4.64D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 9.88D-01 1.00D+00 2.65D-01 6.06D-01 6.07D-01 CP: 7.81D-01 E= -2555.41358440955 Delta-E= -0.000000016158 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.41358440955 IErMin= 7 ErrMin= 7.01D-07 ErrMax= 7.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-04 0.506D-01 0.950D-02 0.482D-01 0.111D+00 0.263D+00 Coeff-Com: 0.518D+00 Coeff: -0.557D-04 0.506D-01 0.950D-02 0.482D-01 0.111D+00 0.263D+00 Coeff: 0.518D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=4.07D-06 DE=-1.62D-08 OVMax= 1.52D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 9.88D-01 1.00D+00 2.65D-01 5.99D-01 6.04D-01 CP: 8.34D-01 9.62D-01 E= -2555.41358441004 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.41358441004 IErMin= 8 ErrMin= 5.15D-07 ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-04 0.128D-01 0.219D-02 0.139D-01 0.384D-01 0.125D+00 Coeff-Com: 0.420D+00 0.388D+00 Coeff: -0.203D-04 0.128D-01 0.219D-02 0.139D-01 0.384D-01 0.125D+00 Coeff: 0.420D+00 0.388D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.60D-06 DE=-4.97D-10 OVMax= 7.60D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 9.88D-01 1.00D+00 2.65D-01 6.05D-01 6.09D-01 CP: 8.25D-01 9.39D-01 5.99D-01 E= -2555.41358441048 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.41358441048 IErMin= 9 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 5.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-05 0.196D-02 0.167D-03 0.331D-02 0.126D-01 0.547D-01 Coeff-Com: 0.232D+00 0.274D+00 0.421D+00 Coeff: -0.656D-05 0.196D-02 0.167D-03 0.331D-02 0.126D-01 0.547D-01 Coeff: 0.232D+00 0.274D+00 0.421D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=7.82D-07 DE=-4.35D-10 OVMax= 2.55D-06 SCF Done: E(RB97D) = -2555.41358441 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0043 KE= 2.544561555028D+03 PE=-2.181936597934D+04 EE= 8.793485774604D+03 Leave Link 502 at Tue Oct 8 11:16:33 2013, MaxMem= 2147483648 cpu: 9222.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125421 LenP2D= 260087. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 11:16:39 2013, MaxMem= 2147483648 cpu: 46.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 11:16:39 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 11:27:33 2013, MaxMem= 2147483648 cpu: 5221.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-5.52434657D-01-2.00340919D-01 6.85591915D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.002636951 -0.000718745 0.002902987 2 15 -0.001416005 -0.001280564 0.001448105 3 6 -0.002221658 -0.000646811 -0.004610647 4 6 -0.001334342 0.001500039 -0.000460676 5 6 0.000684260 0.001231964 0.000584767 6 1 0.000389357 0.001038754 0.000237460 7 6 0.002232701 -0.000184310 0.000108182 8 1 0.001217289 0.000130911 0.000070915 9 6 0.001617319 -0.000859424 -0.001880332 10 1 0.000506930 -0.000886352 -0.000072505 11 6 -0.001144379 -0.001417095 -0.003319003 12 6 -0.000027601 0.000238161 0.000257458 13 1 -0.000733004 -0.001025799 0.000794322 14 6 0.000858354 0.000686546 0.001421978 15 1 0.000989115 0.000055689 -0.000745775 16 1 0.000302300 0.000114388 -0.000469684 17 1 -0.000330980 -0.000216459 -0.000988686 18 6 -0.000317896 -0.000155253 -0.000562989 19 1 0.000252712 -0.000458582 0.001108231 20 1 -0.000727220 0.000881800 0.000228584 21 1 0.001010824 0.000534880 -0.000399793 22 6 0.000323710 -0.000486521 -0.001530523 23 1 -0.000285129 0.000044222 -0.001960511 24 6 0.000101097 -0.000190597 -0.000492293 25 1 0.001252463 -0.000203995 0.000283424 26 1 -0.000313373 -0.000884828 -0.000367604 27 1 0.001981053 -0.001429820 -0.001336505 28 6 -0.000387935 0.000515775 0.000519329 29 1 -0.000174215 0.001013030 -0.001063480 30 1 -0.000432136 -0.001128187 -0.000064732 31 1 0.001508475 -0.000258071 -0.000164596 32 6 -0.000287802 0.003279126 0.000252577 33 6 -0.001623617 -0.000105156 -0.000795732 34 6 -0.000378667 -0.000977457 -0.000472924 35 1 -0.000599036 -0.000959042 -0.000237998 36 6 -0.000195271 -0.001443306 0.002066743 37 1 -0.000064200 -0.000993258 0.000737789 38 6 -0.001670101 0.000467920 0.002629693 39 1 0.000497798 -0.000089181 0.001118479 40 6 -0.000699922 0.002852271 0.001005843 41 6 0.002348601 0.001624746 -0.001897205 42 1 0.000207195 0.000772145 -0.000210121 43 6 0.000142068 0.000561424 -0.000650918 44 1 -0.000989290 -0.000737906 0.000876507 45 1 -0.000177766 0.000056232 -0.001901341 46 1 -0.000014288 0.001416009 0.000541233 47 6 -0.000261965 0.000430256 0.000409249 48 1 0.001285541 -0.000557946 -0.000047747 49 1 -0.000468146 -0.000004117 -0.001278787 50 1 -0.000606796 -0.000989116 0.000340846 51 6 0.000036027 0.000211471 0.001926195 52 1 -0.000393125 0.001412095 0.000469045 53 6 -0.000046643 0.000369444 0.000473677 54 1 -0.000040768 -0.000886243 0.000940044 55 1 0.000347809 0.000906214 0.000611034 56 1 -0.000216717 0.000137411 0.004270032 57 6 0.000113023 -0.000333811 -0.000335004 58 1 -0.001266471 0.000294319 -0.000135076 59 1 0.000581236 0.000937346 0.000386618 60 1 0.000041671 -0.000701611 0.000896628 61 15 -0.000093957 -0.000539462 0.001453940 62 6 0.001715653 0.000334157 0.002128152 63 6 -0.000119400 0.001613452 0.001221860 64 6 -0.000282136 0.001621529 -0.000722363 65 1 -0.000339041 0.000966507 -0.000530595 66 6 -0.000575613 0.000234959 -0.002053773 67 1 -0.000339252 0.000079898 -0.001185218 68 6 -0.000431900 -0.001396419 -0.000789934 69 1 -0.000001503 -0.000910439 -0.000793378 70 6 0.001116157 -0.001695724 0.000828255 71 6 0.000101305 0.000862982 -0.000353273 72 1 0.000198188 0.000560266 -0.000300329 73 6 0.000624725 0.000017338 0.000129688 74 1 -0.000551204 0.000279736 -0.001084647 75 1 0.000001888 0.000937155 0.000608849 76 1 -0.000397861 0.000568356 -0.000164066 77 6 -0.000223794 -0.000408237 -0.000038521 78 1 0.001151822 -0.000293726 -0.000209486 79 1 0.000002109 0.000911410 0.000622687 80 1 -0.000409528 0.000442459 -0.000937826 81 6 -0.001381314 -0.001169509 -0.000555074 82 1 -0.001153864 -0.000846991 0.001325254 83 6 0.000447806 0.000493252 -0.000002285 84 1 -0.001660647 0.000941581 0.000862537 85 1 0.000350172 -0.001127484 0.000396185 86 1 -0.000142040 -0.000200545 -0.000976166 87 6 -0.000536629 -0.000116237 -0.000550648 88 1 -0.000110496 -0.000088925 -0.001285927 89 1 0.000462271 -0.000920645 0.000414038 90 1 0.000693576 0.000122850 -0.000762855 91 6 0.001015168 -0.000821905 -0.000067551 92 6 0.001445413 -0.000339468 0.000327745 93 6 -0.000130312 0.001128964 0.000988387 94 1 -0.000371460 0.000962700 0.000498977 95 6 -0.001820942 0.000798482 0.000815591 96 1 -0.000978026 0.000539965 0.000503447 97 6 -0.001758445 -0.000932335 0.000141458 98 1 -0.001119105 -0.000417847 -0.000245275 99 6 0.000695288 -0.001908975 -0.000778517 100 6 0.000159675 0.000323392 0.000064054 101 1 0.000508744 -0.000461844 -0.000576186 102 6 -0.000245175 -0.000346047 -0.000109612 103 1 0.000196399 0.000374078 -0.000940531 104 1 -0.000005016 0.000950682 0.000462592 105 1 -0.000773986 0.000654729 0.000511207 106 6 0.000549275 -0.000172190 -0.000414212 107 1 0.000896267 0.000738479 0.000659487 108 1 0.000199446 -0.001432440 0.000592443 109 1 -0.000232238 0.000248735 0.000687964 110 6 -0.000663647 -0.000759613 -0.000078533 111 1 0.001780591 -0.001647875 -0.000789159 112 6 0.000599960 -0.000544238 -0.000010875 113 1 -0.001022366 0.000523026 0.000189479 114 1 -0.000146156 -0.001138050 -0.000667196 115 1 0.000431481 0.000475068 -0.000620863 116 6 0.000089010 0.000278067 -0.000039694 117 1 0.000284526 -0.000250121 0.001171803 118 1 -0.000146643 -0.000976806 -0.000781578 119 1 -0.001172632 0.000374817 0.000345279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004610647 RMS 0.000977103 Leave Link 716 at Tue Oct 8 11:27:33 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026331226 RMS 0.003295203 Search for a local minimum. Step number 6 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32952D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 DE= 7.71D-03 DEPred=-1.24D-03 R=-6.20D+00 Trust test=-6.20D+00 RLast= 3.67D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91246. Iteration 1 RMS(Cart)= 0.18476494 RMS(Int)= 0.00267583 Iteration 2 RMS(Cart)= 0.01503220 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00006177 RMS(Int)= 0.00000060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 ITry= 1 IFail=0 DXMaxC= 8.94D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90638 -0.00131 0.00221 0.00000 0.00221 4.90859 R2 4.64308 0.00251 0.00150 0.00000 0.00150 4.64458 R3 3.55329 0.00630 0.00178 0.00000 0.00178 3.55507 R4 3.54003 0.00153 0.00078 0.00000 0.00078 3.54082 R5 2.68639 0.00464 0.00606 0.00000 0.00606 2.69245 R6 2.68132 0.00953 0.00504 0.00000 0.00504 2.68636 R7 2.63955 0.00295 0.00705 0.00000 0.00705 2.64659 R8 2.87692 -0.00012 0.00462 0.00000 0.00462 2.88154 R9 2.05181 0.00113 0.00362 0.00000 0.00362 2.05542 R10 2.62653 0.00156 0.00692 0.00000 0.00692 2.63344 R11 2.05468 0.00123 0.00375 0.00000 0.00375 2.05842 R12 2.62203 0.00130 0.00696 0.00000 0.00696 2.62899 R13 2.05415 0.00102 0.00371 0.00000 0.00371 2.05786 R14 2.64460 0.00352 0.00689 0.00000 0.00689 2.65149 R15 2.87846 0.00293 0.00411 0.00000 0.00411 2.88257 R16 2.06821 0.00122 0.00391 0.00000 0.00391 2.07211 R17 2.91147 0.00069 0.00370 0.00000 0.00370 2.91517 R18 2.90430 0.00087 0.00357 0.00000 0.00357 2.90786 R19 2.07260 0.00119 0.00438 0.00000 0.00438 2.07698 R20 2.07209 -0.00011 0.00461 0.00000 0.00461 2.07669 R21 2.07236 0.00089 0.00449 0.00000 0.00449 2.07684 R22 2.07046 0.00123 0.00455 0.00000 0.00455 2.07502 R23 2.07211 0.00116 0.00430 0.00000 0.00430 2.07641 R24 2.07236 0.00121 0.00435 0.00000 0.00435 2.07671 R25 2.05529 0.00057 0.00481 0.00000 0.00481 2.06010 R26 2.90897 0.00072 0.00314 0.00000 0.00314 2.91211 R27 2.91221 0.00082 0.00323 0.00000 0.00323 2.91544 R28 2.07305 0.00130 0.00440 0.00000 0.00440 2.07744 R29 2.07239 0.00100 0.00445 0.00000 0.00445 2.07684 R30 2.06558 -0.00248 0.00425 0.00000 0.00425 2.06983 R31 2.07133 0.00148 0.00461 0.00000 0.00461 2.07593 R32 2.07319 0.00119 0.00441 0.00000 0.00441 2.07761 R33 2.07052 0.00151 0.00441 0.00000 0.00441 2.07493 R34 2.68081 0.00016 0.00498 0.00000 0.00498 2.68579 R35 2.68709 0.01257 0.00644 0.00000 0.00644 2.69353 R36 2.64359 0.00207 0.00665 0.00000 0.00665 2.65024 R37 2.86716 0.00263 0.00454 0.00000 0.00454 2.87171 R38 2.05200 0.00115 0.00371 0.00000 0.00371 2.05571 R39 2.62273 0.00249 0.00673 0.00000 0.00673 2.62946 R40 2.05427 0.00124 0.00376 0.00000 0.00376 2.05804 R41 2.62178 0.00284 0.00725 0.00000 0.00725 2.62903 R42 2.05357 0.00122 0.00369 0.00000 0.00369 2.05726 R43 2.64072 0.00484 0.00715 0.00000 0.00715 2.64787 R44 2.88345 0.00519 0.00449 0.00000 0.00449 2.88794 R45 2.07690 0.00073 0.00443 0.00000 0.00443 2.08133 R46 2.89889 0.00130 0.00404 0.00000 0.00404 2.90293 R47 2.90534 0.00125 0.00355 0.00000 0.00355 2.90889 R48 2.07216 0.00148 0.00446 0.00000 0.00446 2.07662 R49 2.06805 0.00179 0.00434 0.00000 0.00434 2.07239 R50 2.06786 0.00151 0.00459 0.00000 0.00459 2.07244 R51 2.06949 0.00139 0.00461 0.00000 0.00461 2.07410 R52 2.07126 0.00136 0.00464 0.00000 0.00464 2.07590 R53 2.07093 0.00118 0.00443 0.00000 0.00443 2.07536 R54 2.06199 0.00078 0.00356 0.00000 0.00356 2.06555 R55 2.90875 0.00097 0.00344 0.00000 0.00344 2.91219 R56 2.91100 0.00097 0.00342 0.00000 0.00342 2.91442 R57 2.07344 0.00128 0.00437 0.00000 0.00437 2.07781 R58 2.07256 0.00112 0.00449 0.00000 0.00449 2.07705 R59 2.06656 -0.00376 0.00411 0.00000 0.00411 2.07067 R60 2.07083 0.00130 0.00446 0.00000 0.00446 2.07529 R61 2.07291 0.00117 0.00434 0.00000 0.00434 2.07725 R62 2.07168 0.00114 0.00436 0.00000 0.00436 2.07604 R63 3.47890 0.00511 0.00381 0.00000 0.00381 3.48271 R64 3.49359 0.00111 0.00165 0.00000 0.00165 3.49525 R65 2.68040 0.00795 0.00687 0.00000 0.00687 2.68728 R66 2.68416 0.00682 0.00670 0.00000 0.00670 2.69085 R67 2.63823 0.00305 0.00697 0.00000 0.00697 2.64520 R68 2.87212 0.00237 0.00481 0.00000 0.00481 2.87693 R69 2.05368 0.00115 0.00358 0.00000 0.00358 2.05727 R70 2.62592 0.00148 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-0.00017 0.00602 0.00000 0.00602 -3.10504 D275 1.09380 0.00013 0.00569 0.00000 0.00569 1.09949 D276 1.08233 0.00003 0.00216 0.00000 0.00216 1.08449 D277 -1.01951 -0.00030 0.00284 0.00000 0.00284 -1.01666 D278 -3.09784 0.00000 0.00252 0.00000 0.00252 -3.09532 D279 3.12856 -0.00044 -0.00187 0.00000 -0.00187 3.12670 D280 1.02672 -0.00077 -0.00118 0.00000 -0.00118 1.02554 D281 -1.05161 -0.00047 -0.00151 0.00000 -0.00151 -1.05312 D282 -3.13768 0.00063 -0.00683 0.00000 -0.00683 3.13868 D283 1.05703 0.00063 -0.00522 0.00000 -0.00522 1.05181 D284 -1.05931 0.00053 -0.00610 0.00000 -0.00610 -1.06540 D285 1.06763 0.00017 -0.00419 0.00000 -0.00419 1.06344 D286 -1.02085 0.00017 -0.00258 0.00000 -0.00258 -1.02344 D287 -3.13719 0.00008 -0.00346 0.00000 -0.00346 -3.14065 D288 -0.98392 -0.00040 -0.00113 0.00000 -0.00113 -0.98504 D289 -3.07240 -0.00041 0.00048 0.00000 0.00048 -3.07192 D290 1.09446 -0.00050 -0.00040 0.00000 -0.00040 1.09406 D291 -1.10315 0.00050 -0.00358 0.00000 -0.00358 -1.10673 D292 3.10277 0.00053 -0.00433 0.00000 -0.00433 3.09844 D293 0.99865 0.00063 -0.00336 0.00000 -0.00336 0.99528 D294 3.11042 -0.00031 -0.00416 0.00000 -0.00416 3.10626 D295 1.03315 -0.00027 -0.00490 0.00000 -0.00490 1.02824 D296 -1.07097 -0.00018 -0.00394 0.00000 -0.00394 -1.07491 D297 1.07080 -0.00017 -0.00316 0.00000 -0.00316 1.06764 D298 -1.00647 -0.00013 -0.00391 0.00000 -0.00391 -1.01038 D299 -3.11059 -0.00004 -0.00294 0.00000 -0.00294 -3.11353 D300 -0.90227 0.00044 -0.00035 0.00000 -0.00035 -0.90262 D301 -3.00086 0.00030 -0.00007 0.00000 -0.00007 -3.00093 D302 1.20709 0.00034 -0.00011 0.00000 -0.00011 1.20698 D303 1.15790 0.00026 0.00131 0.00000 0.00131 1.15921 D304 -0.94068 0.00012 0.00158 0.00000 0.00158 -0.93910 D305 -3.01592 0.00015 0.00155 0.00000 0.00155 -3.01437 D306 -3.06940 -0.00045 -0.00131 0.00000 -0.00131 -3.07071 D307 1.11520 -0.00059 -0.00103 0.00000 -0.00103 1.11416 D308 -0.96005 -0.00055 -0.00107 0.00000 -0.00107 -0.96112 Item Value Threshold Converged? Maximum Force 0.026331 0.000450 NO RMS Force 0.003295 0.000300 NO Maximum Displacement 0.893771 0.001800 NO RMS Displacement 0.196816 0.001200 NO Predicted change in Energy=-1.136322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 11:27:35 2013, MaxMem= 2147483648 cpu: 14.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.68D-02 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 50 0 0.110710 -0.548090 -1.505672 2 15 0 1.859359 0.380771 0.175552 3 6 0 3.213694 0.457211 -1.127935 4 6 0 3.633264 1.745800 -1.567837 5 6 0 4.680352 1.850220 -2.492040 6 1 0 5.003783 2.833281 -2.826761 7 6 0 5.327686 0.716714 -2.980024 8 1 0 6.153444 0.816482 -3.683359 9 6 0 4.902767 -0.542918 -2.569885 10 1 0 5.394964 -1.431385 -2.962611 11 6 0 3.840305 -0.699388 -1.666890 12 6 0 2.939823 3.016074 -1.087526 13 1 0 2.543398 2.813822 -0.085385 14 6 0 1.728528 3.331440 -1.989224 15 1 0 2.054616 3.502464 -3.024800 16 1 0 1.206111 4.230333 -1.633218 17 1 0 1.011273 2.498741 -1.989707 18 6 0 3.860521 4.243530 -0.971369 19 1 0 4.759765 4.010107 -0.386058 20 1 0 3.319553 5.058652 -0.471102 21 1 0 4.176846 4.615044 -1.956051 22 6 0 3.425636 -2.128693 -1.332296 23 1 0 2.530797 -2.093016 -0.710656 24 6 0 4.512160 -2.855075 -0.515853 25 1 0 5.441566 -2.933708 -1.097710 26 1 0 4.178658 -3.870775 -0.260980 27 1 0 4.723141 -2.317820 0.415026 28 6 0 3.059931 -2.929109 -2.599491 29 1 0 2.278038 -2.417469 -3.177117 30 1 0 2.689263 -3.925002 -2.317477 31 1 0 3.932372 -3.065134 -3.252149 32 6 0 2.613409 -0.794782 1.424677 33 6 0 2.087824 -2.062033 1.795904 34 6 0 2.759248 -2.832804 2.756090 35 1 0 2.349389 -3.799820 3.039428 36 6 0 3.942243 -2.394705 3.343219 37 1 0 4.457342 -3.016367 4.074158 38 6 0 4.451389 -1.148847 2.990921 39 1 0 5.371393 -0.791632 3.450439 40 6 0 3.800148 -0.327532 2.061047 41 6 0 0.797342 -2.628710 1.227710 42 1 0 0.615490 -2.127505 0.263973 43 6 0 -0.391881 -2.287373 2.138224 44 1 0 -0.233304 -2.720665 3.135567 45 1 0 -1.324576 -2.693309 1.728392 46 1 0 -0.510148 -1.202292 2.244717 47 6 0 0.843180 -4.134058 0.909389 48 1 0 1.718246 -4.380052 0.294248 49 1 0 -0.064643 -4.417056 0.359380 50 1 0 0.880574 -4.743459 1.822266 51 6 0 4.428167 1.039620 1.792744 52 1 0 3.757695 1.607903 1.142927 53 6 0 5.777983 0.905026 1.061472 54 1 0 6.500323 0.355596 1.682213 55 1 0 6.194459 1.900190 0.851058 56 1 0 5.655084 0.373690 0.111080 57 6 0 4.573342 1.862051 3.089295 58 1 0 3.602956 1.973197 3.591323 59 1 0 4.962096 2.862838 2.853470 60 1 0 5.270233 1.386240 3.792750 61 15 0 -1.878785 0.195424 -0.268782 62 6 0 -3.444830 -0.317578 -1.093929 63 6 0 -4.379270 0.688021 -1.465147 64 6 0 -5.591293 0.311793 -2.055769 65 1 0 -6.310224 1.084090 -2.323863 66 6 0 -5.882298 -1.025697 -2.314798 67 1 0 -6.825871 -1.302107 -2.783380 68 6 0 -4.956557 -2.007252 -1.972156 69 1 0 -5.183415 -3.051942 -2.176668 70 6 0 -3.741627 -1.686507 -1.349949 71 6 0 -4.123774 2.170475 -1.231111 72 1 0 -3.079359 2.277242 -0.920227 73 6 0 -5.008067 2.718463 -0.094373 74 1 0 -6.071760 2.626074 -0.357010 75 1 0 -4.786364 3.780812 0.077722 76 1 0 -4.828948 2.172960 0.838784 77 6 0 -4.292578 3.000927 -2.517478 78 1 0 -3.655828 2.611436 -3.322814 79 1 0 -4.013069 4.046178 -2.324035 80 1 0 -5.333939 2.991350 -2.867643 81 6 0 -2.821667 -2.847119 -0.980498 82 1 0 -2.007647 -2.449816 -0.365156 83 6 0 -3.533369 -3.927812 -0.140692 84 1 0 -3.998551 -3.494517 0.752549 85 1 0 -2.804070 -4.685182 0.179039 86 1 0 -4.314615 -4.438612 -0.719743 87 6 0 -2.190433 -3.477917 -2.237357 88 1 0 -2.967230 -3.913377 -2.881162 89 1 0 -1.490066 -4.276585 -1.952026 90 1 0 -1.642621 -2.728208 -2.823475 91 6 0 -2.330741 1.032964 1.317189 92 6 0 -1.854841 2.344341 1.597717 93 6 0 -2.365358 3.021552 2.713813 94 1 0 -2.013135 4.030899 2.917275 95 6 0 -3.310401 2.441316 3.553899 96 1 0 -3.701610 2.993918 4.406919 97 6 0 -3.737930 1.141322 3.300866 98 1 0 -4.459718 0.670693 3.965551 99 6 0 -3.255012 0.412517 2.206243 100 6 0 -0.822318 3.089699 0.755966 101 1 0 -0.481081 2.431734 -0.050320 102 6 0 -1.422393 4.360090 0.116428 103 1 0 -2.294375 4.131557 -0.507110 104 1 0 -0.668083 4.853460 -0.511674 105 1 0 -1.735750 5.071256 0.893277 106 6 0 0.411726 3.464048 1.603632 107 1 0 1.141500 3.995541 0.979468 108 1 0 0.893456 2.566589 2.008697 109 1 0 0.131085 4.126400 2.434079 110 6 0 -3.770500 -1.011877 2.039515 111 1 0 -3.187304 -1.490830 1.249183 112 6 0 -5.256056 -1.025123 1.626268 113 1 0 -5.868800 -0.580157 2.423217 114 1 0 -5.598003 -2.057242 1.468076 115 1 0 -5.420930 -0.461138 0.703265 116 6 0 -3.573234 -1.849563 3.320478 117 1 0 -2.538424 -1.798193 3.676366 118 1 0 -3.821587 -2.900706 3.117266 119 1 0 -4.233399 -1.500580 4.125903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0751539 0.0419384 0.0392840 Leave Link 202 at Tue Oct 8 11:27:35 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7929.8260752744 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3411848575 Hartrees. Nuclear repulsion after empirical dispersion term = 7929.4848904170 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 11:27:35 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125608 LenP2D= 260460. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.99D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1449 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 11:27:48 2013, MaxMem= 2147483648 cpu: 100.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 11:27:49 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002283 -0.000295 -0.001851 Ang= -0.34 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.022879 0.002822 0.019143 Ang= 3.43 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 8.75D-02 Max alpha theta= 4.351 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 11:28:05 2013, MaxMem= 2147483648 cpu: 131.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41963740165 DIIS: error= 3.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41963740165 IErMin= 1 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 2.75D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 73.724 Goal= None Shift= 0.000 RMSDP=4.17D-04 MaxDP=2.82D-02 OVMax= 1.55D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.17D-04 CP: 1.00D+00 E= -2555.42006928270 Delta-E= -0.000431881044 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42006928270 IErMin= 2 ErrMin= 3.04D-05 ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 2.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01 0.990D+00 Coeff: 0.102D-01 0.990D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=5.86D-03 DE=-4.32D-04 OVMax= 6.45D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.83D-05 CP: 1.00D+00 9.89D-01 E= -2555.42002728218 Delta-E= 0.000042000511 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42006928270 IErMin= 2 ErrMin= 3.04D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02 0.574D+00 0.424D+00 Coeff: 0.247D-02 0.574D+00 0.424D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=6.68D-04 DE= 4.20D-05 OVMax= 9.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42106916418 Delta-E= -0.001041881995 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42106916418 IErMin= 1 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=6.68D-04 DE=-1.04D-03 OVMax= 3.73D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.10D-04 CP: 9.89D-01 E= -2555.42130972373 Delta-E= -0.000240559553 Rises=F Damp=F DIIS: error= 9.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42130972373 IErMin= 2 ErrMin= 9.84D-05 ErrMax= 9.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 2.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-01 0.922D+00 Coeff: 0.785D-01 0.922D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=4.90D-03 DE=-2.41D-04 OVMax= 1.15D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 9.89D-01 9.99D-01 E= -2555.42099763320 Delta-E= 0.000312090535 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42130972373 IErMin= 2 ErrMin= 9.84D-05 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 1.94D-05 IDIUse=3 WtCom= 3.35D-01 WtEn= 6.65D-01 Coeff-Com: 0.132D-02 0.783D+00 0.215D+00 Coeff-En: 0.000D+00 0.855D+00 0.145D+00 Coeff: 0.443D-03 0.831D+00 0.168D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.83D-03 DE= 3.12D-04 OVMax= 7.64D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 9.89D-01 1.00D+00 4.08D-01 E= -2555.42131654262 Delta-E= -0.000318909424 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42131654262 IErMin= 4 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-03 0.575D+00 0.764D-01 0.349D+00 Coeff: -0.270D-03 0.575D+00 0.764D-01 0.349D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=8.30D-04 DE=-3.19D-04 OVMax= 1.80D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.71D-07 CP: 9.89D-01 1.00D+00 2.37D-01 6.57D-01 E= -2555.42133543457 Delta-E= -0.000018891951 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42133543457 IErMin= 5 ErrMin= 4.62D-06 ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.292D+00 0.274D-01 0.220D+00 0.460D+00 Coeff: -0.233D-03 0.292D+00 0.274D-01 0.220D+00 0.460D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=7.19D-05 DE=-1.89D-05 OVMax= 7.00D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 9.89D-01 1.00D+00 2.30D-01 5.61D-01 7.74D-01 E= -2555.42133548649 Delta-E= -0.000000051914 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42133548649 IErMin= 6 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 5.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.126D+00 0.860D-02 0.106D+00 0.303D+00 0.456D+00 Coeff: -0.126D-03 0.126D+00 0.860D-02 0.106D+00 0.303D+00 0.456D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.59D-08 MaxDP=1.67D-05 DE=-5.19D-08 OVMax= 3.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.20D-08 CP: 9.89D-01 1.00D+00 2.28D-01 5.80D-01 7.67D-01 CP: 8.17D-01 E= -2555.42133549394 Delta-E= -0.000000007449 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42133549394 IErMin= 7 ErrMin= 5.79D-07 ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 7.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-04 0.396D-01 0.154D-02 0.375D-01 0.132D+00 0.315D+00 Coeff-Com: 0.474D+00 Coeff: -0.482D-04 0.396D-01 0.154D-02 0.375D-01 0.132D+00 0.315D+00 Coeff: 0.474D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=5.69D-06 DE=-7.45D-09 OVMax= 1.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 9.89D-01 1.00D+00 2.28D-01 5.75D-01 7.62D-01 CP: 8.71D-01 7.82D-01 E= -2555.42133549502 Delta-E= -0.000000001086 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42133549502 IErMin= 8 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04 0.822D-02-0.188D-03 0.982D-02 0.467D-01 0.159D+00 Coeff-Com: 0.376D+00 0.400D+00 Coeff: -0.156D-04 0.822D-02-0.188D-03 0.982D-02 0.467D-01 0.159D+00 Coeff: 0.376D+00 0.400D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.84D-06 DE=-1.09D-09 OVMax= 6.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.30D-09 CP: 9.89D-01 1.00D+00 2.28D-01 5.78D-01 7.68D-01 CP: 8.65D-01 8.06D-01 6.41D-01 E= -2555.42133549475 Delta-E= 0.000000000269 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2555.42133549502 IErMin= 9 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-05 0.685D-03-0.353D-03 0.220D-02 0.174D-01 0.730D-01 Coeff-Com: 0.209D+00 0.272D+00 0.427D+00 Coeff: -0.500D-05 0.685D-03-0.353D-03 0.220D-02 0.174D-01 0.730D-01 Coeff: 0.209D+00 0.272D+00 0.427D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=4.34D-07 DE= 2.69D-10 OVMax= 1.81D-06 SCF Done: E(RB97D) = -2555.42133549 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0045 KE= 2.544049987483D+03 PE=-2.182611086169D+04 EE= 8.797154648297D+03 Leave Link 502 at Tue Oct 8 11:45:22 2013, MaxMem= 2147483648 cpu: 8277.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125608 LenP2D= 260460. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 11:45:28 2013, MaxMem= 2147483648 cpu: 46.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 11:45:28 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 11:56:24 2013, MaxMem= 2147483648 cpu: 5244.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.81834684D-01-2.39035032D-01 1.18525725D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000306232 0.000502706 -0.000111580 2 15 0.000593301 -0.000384326 -0.000157772 3 6 -0.000219055 0.000014878 -0.000311597 4 6 0.000048883 0.000068439 -0.000013926 5 6 -0.000049361 -0.000057162 0.000005881 6 1 0.000008737 -0.000126531 -0.000045464 7 6 0.000030029 -0.000025762 0.000002804 8 1 -0.000097869 -0.000013204 0.000005327 9 6 -0.000075439 0.000091703 -0.000082357 10 1 -0.000028315 0.000089042 0.000041342 11 6 0.000202618 -0.000100199 -0.000031282 12 6 0.000143229 0.000408642 0.000035859 13 1 0.000390460 -0.000229655 -0.000146018 14 6 -0.000160016 0.000053848 -0.000018841 15 1 -0.000192274 -0.000085045 0.000082154 16 1 0.000185502 -0.000217423 -0.000035021 17 1 0.000028486 0.000160103 0.000158916 18 6 -0.000112094 0.000072603 0.000131131 19 1 -0.000066661 0.000144879 -0.000194546 20 1 0.000199491 -0.000126205 -0.000027243 21 1 -0.000193809 -0.000140444 0.000056557 22 6 0.000022985 -0.000303258 -0.000254589 23 1 0.000530328 0.000046858 0.000024327 24 6 -0.000059028 -0.000124536 0.000052365 25 1 -0.000195939 0.000104182 -0.000036115 26 1 0.000148763 0.000200101 0.000094541 27 1 0.000250321 -0.000273103 -0.000316947 28 6 -0.000026588 -0.000152194 -0.000165231 29 1 0.000043424 -0.000154196 0.000174523 30 1 0.000140502 0.000211881 0.000057604 31 1 -0.000245342 0.000044561 0.000015621 32 6 -0.000398679 0.000349360 -0.000055236 33 6 -0.000245903 -0.000124229 0.000125332 34 6 0.000127184 0.000040739 -0.000043325 35 1 0.000072522 0.000068379 0.000106373 36 6 0.000008043 0.000072568 0.000069537 37 1 0.000040080 0.000069945 -0.000063029 38 6 -0.000133702 -0.000003634 -0.000017973 39 1 -0.000035210 -0.000065006 -0.000082112 40 6 -0.000084624 0.000063727 0.000201031 41 6 -0.000276574 -0.000287306 -0.000276397 42 1 0.000013430 -0.000373976 0.000355484 43 6 0.000043442 0.000078173 -0.000094759 44 1 0.000142692 0.000104076 -0.000129422 45 1 0.000120786 0.000106417 0.000139387 46 1 0.000011637 -0.000259427 -0.000065054 47 6 -0.000044658 -0.000075896 -0.000114113 48 1 -0.000238235 0.000046586 -0.000043099 49 1 0.000085463 -0.000107981 0.000265274 50 1 0.000117951 0.000230234 -0.000066110 51 6 0.000182547 0.000089310 0.000446143 52 1 -0.000269906 -0.000244983 0.000069050 53 6 0.000113671 0.000055626 0.000006187 54 1 -0.000054934 0.000123025 -0.000191150 55 1 -0.000084272 -0.000249188 -0.000056679 56 1 -0.000074760 0.000142973 0.000361145 57 6 0.000009300 0.000191626 0.000091845 58 1 0.000227150 -0.000075378 0.000092667 59 1 -0.000130190 -0.000214490 -0.000067372 60 1 0.000030333 0.000142584 -0.000190057 61 15 0.000175659 -0.000423252 0.000364192 62 6 0.000127007 -0.000146201 0.000276784 63 6 -0.000042762 0.000122268 -0.000103754 64 6 0.000093299 -0.000017745 0.000060804 65 1 0.000039101 -0.000079536 -0.000052973 66 6 0.000048403 -0.000017828 -0.000029026 67 1 0.000006619 0.000000214 0.000094461 68 6 -0.000002442 0.000059495 0.000046364 69 1 -0.000006466 0.000123917 -0.000011691 70 6 -0.000037903 0.000041741 -0.000277375 71 6 -0.000274860 0.000311299 -0.000145729 72 1 0.000047960 -0.000239180 -0.000580300 73 6 0.000015761 0.000049489 0.000114349 74 1 0.000137161 -0.000090208 0.000183267 75 1 -0.000056213 -0.000206634 -0.000164261 76 1 0.000099823 0.000294693 -0.000220216 77 6 0.000077769 0.000172634 0.000065147 78 1 -0.000220667 0.000065626 0.000055376 79 1 -0.000017494 -0.000174180 -0.000171635 80 1 0.000132783 -0.000066451 0.000282176 81 6 0.000045862 -0.000334364 0.000004021 82 1 -0.000181825 0.000208071 -0.000146706 83 6 -0.000153257 -0.000246749 0.000015929 84 1 0.000350653 -0.000179796 -0.000143271 85 1 -0.000125337 0.000151865 -0.000174090 86 1 0.000062833 0.000095028 0.000282102 87 6 0.000154847 -0.000032439 0.000066593 88 1 -0.000040640 0.000024685 0.000204375 89 1 -0.000013643 0.000226443 -0.000149779 90 1 -0.000211263 -0.000194990 -0.000123596 91 6 0.000159745 0.000038154 -0.000362002 92 6 -0.000063196 -0.000078586 0.000307497 93 6 -0.000066546 -0.000040228 0.000009354 94 1 -0.000026182 -0.000064231 -0.000060485 95 6 0.000050986 0.000026304 -0.000008379 96 1 0.000073997 -0.000028558 -0.000055380 97 6 0.000089797 -0.000056261 0.000057946 98 1 0.000077570 0.000082684 0.000053314 99 6 -0.000043880 0.000037577 -0.000014950 100 6 0.000150186 0.000260734 0.000207706 101 1 -0.000167552 0.000067970 0.000157307 102 6 0.000098462 0.000219758 -0.000113691 103 1 0.000134633 0.000173217 0.000585948 104 1 -0.000285992 -0.000070191 -0.000058074 105 1 0.000113961 -0.000132311 -0.000098345 106 6 -0.000049981 0.000108162 0.000089829 107 1 -0.000382427 -0.000042898 0.000027563 108 1 -0.000013421 0.000422676 -0.000123880 109 1 0.000133556 -0.000093598 -0.000134369 110 6 -0.000178162 -0.000060738 -0.000083860 111 1 -0.000185985 0.000104320 0.000284212 112 6 -0.000059077 0.000067724 -0.000158368 113 1 0.000219506 -0.000077339 -0.000021106 114 1 -0.000077203 0.000298699 0.000143523 115 1 -0.000219061 -0.000225384 0.000093818 116 6 -0.000054518 -0.000238301 0.000020676 117 1 -0.000118629 0.000052377 -0.000206500 118 1 0.000002066 0.000199009 0.000141201 119 1 0.000242958 -0.000043697 -0.000066031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593301 RMS 0.000169888 Leave Link 716 at Tue Oct 8 11:56:24 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701407 RMS 0.000336034 Search for a local minimum. Step number 7 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33603D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00226 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00246 0.00328 0.00338 Eigenvalues --- 0.00361 0.00366 0.00380 0.00384 0.00395 Eigenvalues --- 0.00419 0.00431 0.00433 0.00459 0.01077 Eigenvalues --- 0.01198 0.01204 0.01210 0.01216 0.01263 Eigenvalues --- 0.01269 0.01277 0.01290 0.01296 0.01328 Eigenvalues --- 0.01359 0.01642 0.01730 0.01743 0.01746 Eigenvalues --- 0.01897 0.01933 0.01937 0.01943 0.02042 Eigenvalues --- 0.02046 0.02048 0.02052 0.02055 0.02061 Eigenvalues --- 0.02064 0.02064 0.02085 0.02085 0.02095 Eigenvalues --- 0.02095 0.02115 0.02118 0.02130 0.02132 Eigenvalues --- 0.03196 0.03390 0.03539 0.03598 0.03626 Eigenvalues --- 0.03651 0.03657 0.03771 0.04583 0.04797 Eigenvalues --- 0.04819 0.04831 0.04837 0.04864 0.04872 Eigenvalues --- 0.04916 0.05036 0.05266 0.05326 0.05353 Eigenvalues --- 0.05366 0.05378 0.05381 0.05400 0.05403 Eigenvalues --- 0.05405 0.05422 0.05434 0.05459 0.05468 Eigenvalues --- 0.05475 0.05476 0.05479 0.05489 0.05491 Eigenvalues --- 0.05511 0.05535 0.05541 0.05554 0.05559 Eigenvalues --- 0.05563 0.05567 0.05569 0.05573 0.05574 Eigenvalues --- 0.05575 0.05576 0.05582 0.05583 0.05587 Eigenvalues --- 0.05597 0.05607 0.05610 0.05627 0.05635 Eigenvalues --- 0.05648 0.05698 0.05792 0.07809 0.09924 Eigenvalues --- 0.10888 0.14736 0.15896 0.15990 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16024 0.16056 0.16482 0.16640 0.16779 Eigenvalues --- 0.16897 0.16935 0.16987 0.17008 0.17435 Eigenvalues --- 0.18027 0.18212 0.18290 0.18314 0.18378 Eigenvalues --- 0.18407 0.18638 0.18801 0.20123 0.20350 Eigenvalues --- 0.21000 0.22074 0.22080 0.22087 0.22098 Eigenvalues --- 0.22350 0.22682 0.23407 0.23411 0.23442 Eigenvalues --- 0.23468 0.23842 0.24311 0.24849 0.24892 Eigenvalues --- 0.24899 0.24908 0.24935 0.24969 0.24984 Eigenvalues --- 0.24987 0.24993 0.24994 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25116 0.27934 0.27975 Eigenvalues --- 0.27993 0.28036 0.28037 0.28051 0.28078 Eigenvalues --- 0.28094 0.28153 0.28158 0.28187 0.28201 Eigenvalues --- 0.28215 0.28315 0.28358 0.28472 0.29243 Eigenvalues --- 0.29362 0.29428 0.29496 0.29571 0.29696 Eigenvalues --- 0.29873 0.30057 0.32356 0.33199 0.33313 Eigenvalues --- 0.33350 0.33353 0.33364 0.33366 0.33371 Eigenvalues --- 0.33387 0.33392 0.33396 0.33398 0.33402 Eigenvalues --- 0.33403 0.33408 0.33411 0.33414 0.33417 Eigenvalues --- 0.33422 0.33426 0.33429 0.33433 0.33439 Eigenvalues --- 0.33440 0.33441 0.33443 0.33444 0.33447 Eigenvalues --- 0.33456 0.33470 0.33479 0.33489 0.33495 Eigenvalues --- 0.33498 0.33506 0.33514 0.33517 0.33552 Eigenvalues --- 0.33567 0.33612 0.33674 0.33696 0.33724 Eigenvalues --- 0.33748 0.33759 0.33777 0.33796 0.33800 Eigenvalues --- 0.33838 0.33888 0.33924 0.33949 0.33980 Eigenvalues --- 0.34148 0.34174 0.34432 0.34538 0.34552 Eigenvalues --- 0.34559 0.34567 0.34586 0.34613 0.34628 Eigenvalues --- 0.34650 0.34663 0.34682 0.34715 0.34742 Eigenvalues --- 0.38081 0.38789 0.38873 0.39129 0.39573 Eigenvalues --- 0.39691 0.39726 0.39823 0.42255 0.42362 Eigenvalues --- 0.42369 0.42432 0.44362 0.44378 0.44429 Eigenvalues --- 0.44479 0.44591 0.44642 0.44713 0.45044 Eigenvalues --- 0.45740 0.45774 0.45892 0.45935 0.57788 Eigenvalues --- 2.36021 RFO step: Lambda=-1.20705568D-03 EMin= 1.48723446D-03 Quartic linear search produced a step of -0.22756. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.09512833 RMS(Int)= 0.00059143 Iteration 2 RMS(Cart)= 0.00241192 RMS(Int)= 0.00001168 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001168 ITry= 1 IFail=0 DXMaxC= 3.56D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90859 -0.00012 0.00005 -0.00109 -0.00104 4.90754 R2 4.64458 0.00029 0.00003 0.00155 0.00158 4.64616 R3 3.55507 0.00062 0.00004 0.00153 0.00157 3.55664 R4 3.54082 0.00062 0.00002 0.00199 0.00201 3.54283 R5 2.69245 0.00028 0.00013 -0.00246 -0.00232 2.69013 R6 2.68636 0.00104 0.00011 -0.00083 -0.00072 2.68564 R7 2.64659 -0.00016 0.00015 -0.00383 -0.00367 2.64292 R8 2.88154 -0.00005 0.00010 -0.00251 -0.00241 2.87913 R9 2.05542 -0.00011 0.00008 -0.00203 -0.00195 2.05347 R10 2.63344 -0.00033 0.00015 -0.00409 -0.00394 2.62950 R11 2.05842 -0.00010 0.00008 -0.00207 -0.00199 2.05644 R12 2.62899 -0.00028 0.00015 -0.00402 -0.00387 2.62512 R13 2.05786 -0.00010 0.00008 -0.00206 -0.00198 2.05589 R14 2.65149 -0.00007 0.00015 -0.00357 -0.00342 2.64807 R15 2.88257 0.00021 0.00009 -0.00178 -0.00169 2.88088 R16 2.07211 -0.00034 0.00009 -0.00266 -0.00257 2.06954 R17 2.91517 -0.00018 0.00008 -0.00230 -0.00222 2.91296 R18 2.90786 -0.00012 0.00008 -0.00206 -0.00198 2.90588 R19 2.07698 -0.00022 0.00010 -0.00261 -0.00252 2.07446 R20 2.07669 -0.00028 0.00010 -0.00289 -0.00279 2.07391 R21 2.07684 -0.00021 0.00010 -0.00267 -0.00257 2.07428 R22 2.07502 -0.00025 0.00010 -0.00275 -0.00265 2.07236 R23 2.07641 -0.00022 0.00009 -0.00257 -0.00248 2.07393 R24 2.07671 -0.00024 0.00009 -0.00263 -0.00253 2.07417 R25 2.06010 -0.00052 0.00010 -0.00349 -0.00338 2.05672 R26 2.91211 -0.00006 0.00007 -0.00170 -0.00163 2.91048 R27 2.91544 -0.00010 0.00007 -0.00184 -0.00177 2.91367 R28 2.07744 -0.00021 0.00010 -0.00260 -0.00251 2.07493 R29 2.07684 -0.00026 0.00010 -0.00272 -0.00263 2.07421 R30 2.06983 -0.00045 0.00009 -0.00288 -0.00279 2.06704 R31 2.07593 -0.00024 0.00010 -0.00277 -0.00267 2.07326 R32 2.07761 -0.00026 0.00010 -0.00270 -0.00260 2.07501 R33 2.07493 -0.00025 0.00010 -0.00267 -0.00257 2.07236 R34 2.68579 0.00065 0.00011 -0.00114 -0.00104 2.68475 R35 2.69353 0.00082 0.00014 -0.00207 -0.00193 2.69160 R36 2.65024 -0.00007 0.00015 -0.00344 -0.00329 2.64695 R37 2.87171 0.00007 0.00010 -0.00226 -0.00216 2.86954 R38 2.05571 -0.00013 0.00008 -0.00210 -0.00202 2.05369 R39 2.62946 -0.00023 0.00015 -0.00385 -0.00371 2.62575 R40 2.05804 -0.00010 0.00008 -0.00208 -0.00200 2.05604 R41 2.62903 -0.00039 0.00016 -0.00434 -0.00418 2.62485 R42 2.05726 -0.00009 0.00008 -0.00202 -0.00194 2.05531 R43 2.64787 -0.00011 0.00016 -0.00384 -0.00368 2.64419 R44 2.88794 0.00021 0.00010 -0.00203 -0.00193 2.88602 R45 2.08133 -0.00044 0.00010 -0.00304 -0.00295 2.07838 R46 2.90293 -0.00030 0.00009 -0.00269 -0.00261 2.90033 R47 2.90889 -0.00011 0.00008 -0.00206 -0.00199 2.90690 R48 2.07662 -0.00022 0.00010 -0.00266 -0.00256 2.07406 R49 2.07239 -0.00018 0.00009 -0.00263 -0.00253 2.06986 R50 2.07244 -0.00027 0.00010 -0.00287 -0.00277 2.06967 R51 2.07410 -0.00024 0.00010 -0.00279 -0.00269 2.07141 R52 2.07590 -0.00028 0.00010 -0.00285 -0.00275 2.07315 R53 2.07536 -0.00026 0.00010 -0.00270 -0.00261 2.07275 R54 2.06555 -0.00023 0.00008 -0.00227 -0.00220 2.06335 R55 2.91219 -0.00008 0.00008 -0.00195 -0.00187 2.91032 R56 2.91442 -0.00011 0.00007 -0.00197 -0.00190 2.91252 R57 2.07781 -0.00023 0.00010 -0.00262 -0.00252 2.07529 R58 2.07705 -0.00026 0.00010 -0.00272 -0.00262 2.07442 R59 2.07067 -0.00037 0.00009 -0.00266 -0.00257 2.06809 R60 2.07529 -0.00025 0.00010 -0.00272 -0.00262 2.07267 R61 2.07725 -0.00026 0.00009 -0.00265 -0.00256 2.07470 R62 2.07604 -0.00024 0.00010 -0.00263 -0.00254 2.07350 R63 3.48271 0.00071 0.00008 -0.00007 0.00001 3.48272 R64 3.49525 0.00095 0.00004 0.00232 0.00235 3.49760 R65 2.68728 0.00060 0.00015 -0.00268 -0.00253 2.68475 R66 2.69085 0.00053 0.00015 -0.00260 -0.00244 2.68841 R67 2.64520 -0.00008 0.00015 -0.00363 -0.00348 2.64172 R68 2.87693 -0.00023 0.00011 -0.00292 -0.00281 2.87412 R69 2.05727 -0.00006 0.00008 -0.00192 -0.00184 2.05543 R70 2.63253 -0.00025 0.00014 -0.00369 -0.00355 2.62898 R71 2.05824 -0.00009 0.00008 -0.00204 -0.00196 2.05628 R72 2.63063 -0.00029 0.00015 -0.00379 -0.00365 2.62698 R73 2.05682 -0.00009 0.00008 -0.00200 -0.00192 2.05490 R74 2.64971 -0.00008 0.00015 -0.00356 -0.00341 2.64630 R75 2.88444 0.00020 0.00009 -0.00177 -0.00168 2.88276 R76 2.06910 -0.00044 0.00008 -0.00260 -0.00252 2.06658 R77 2.91192 -0.00018 0.00008 -0.00215 -0.00208 2.90984 R78 2.91097 -0.00013 0.00008 -0.00219 -0.00210 2.90886 R79 2.07780 -0.00024 0.00010 -0.00266 -0.00256 2.07524 R80 2.07643 -0.00027 0.00010 -0.00272 -0.00263 2.07380 R81 2.07047 -0.00037 0.00009 -0.00278 -0.00268 2.06779 R82 2.07502 -0.00024 0.00010 -0.00263 -0.00253 2.07249 R83 2.07706 -0.00025 0.00009 -0.00262 -0.00253 2.07454 R84 2.07624 -0.00032 0.00010 -0.00284 -0.00274 2.07350 R85 2.06934 -0.00015 0.00008 -0.00233 -0.00225 2.06709 R86 2.91514 0.00003 0.00007 -0.00148 -0.00141 2.91373 R87 2.91291 -0.00010 0.00008 -0.00205 -0.00197 2.91094 R88 2.07183 -0.00042 0.00011 -0.00334 -0.00323 2.06860 R89 2.07673 -0.00024 0.00010 -0.00264 -0.00255 2.07419 R90 2.07574 -0.00030 0.00010 -0.00276 -0.00267 2.07308 R91 2.07657 -0.00020 0.00009 -0.00257 -0.00247 2.07410 R92 2.07853 -0.00026 0.00010 -0.00269 -0.00259 2.07593 R93 2.07500 -0.00030 0.00010 -0.00277 -0.00268 2.07232 R94 2.68905 0.00153 0.00010 0.00038 0.00047 2.68953 R95 2.69221 0.00062 0.00013 -0.00179 -0.00166 2.69055 R96 2.64893 0.00000 0.00015 -0.00344 -0.00329 2.64564 R97 2.88467 0.00026 0.00010 -0.00194 -0.00185 2.88282 R98 2.05645 -0.00009 0.00008 -0.00198 -0.00190 2.05455 R99 2.62905 -0.00052 0.00016 -0.00462 -0.00445 2.62459 R100 2.05803 -0.00010 0.00008 -0.00206 -0.00197 2.05606 R101 2.62991 -0.00056 0.00016 -0.00473 -0.00457 2.62534 R102 2.05648 -0.00011 0.00008 -0.00206 -0.00198 2.05450 R103 2.64735 -0.00022 0.00016 -0.00398 -0.00382 2.64353 R104 2.87985 -0.00005 0.00010 -0.00259 -0.00249 2.87735 R105 2.06962 -0.00023 0.00008 -0.00229 -0.00221 2.06742 R106 2.91716 0.00009 0.00007 -0.00148 -0.00141 2.91576 R107 2.91627 -0.00022 0.00009 -0.00258 -0.00249 2.91378 R108 2.07128 -0.00058 0.00011 -0.00350 -0.00339 2.06789 R109 2.07604 -0.00030 0.00010 -0.00294 -0.00284 2.07320 R110 2.07650 -0.00020 0.00009 -0.00253 -0.00243 2.07407 R111 2.07408 -0.00035 0.00010 -0.00305 -0.00295 2.07114 R112 2.07145 -0.00044 0.00010 -0.00319 -0.00309 2.06836 R113 2.07622 -0.00021 0.00009 -0.00249 -0.00240 2.07382 R114 2.06503 -0.00028 0.00009 -0.00266 -0.00257 2.06246 R115 2.91400 0.00003 0.00007 -0.00146 -0.00139 2.91261 R116 2.91624 -0.00006 0.00008 -0.00192 -0.00184 2.91440 R117 2.07748 -0.00023 0.00010 -0.00265 -0.00255 2.07492 R118 2.07631 -0.00031 0.00010 -0.00288 -0.00278 2.07353 R119 2.06767 -0.00032 0.00010 -0.00277 -0.00267 2.06500 R120 2.07020 -0.00024 0.00010 -0.00262 -0.00252 2.06768 R121 2.07687 -0.00024 0.00009 -0.00262 -0.00252 2.07435 R122 2.07553 -0.00025 0.00010 -0.00273 -0.00263 2.07290 A1 1.68205 0.00270 -0.00021 0.01397 0.01376 1.69581 A2 1.62153 -0.00108 -0.00006 0.00128 0.00114 1.62267 A3 2.06924 0.00131 -0.00022 0.01317 0.01292 2.08215 A4 1.76979 0.00150 -0.00011 0.00731 0.00716 1.77695 A5 2.05180 -0.00111 0.00007 -0.00417 -0.00411 2.04769 A6 2.14953 0.00161 -0.00011 0.00646 0.00635 2.15588 A7 2.08171 -0.00050 0.00004 -0.00219 -0.00216 2.07956 A8 2.08442 0.00029 -0.00003 0.00157 0.00154 2.08596 A9 2.12028 -0.00016 0.00002 -0.00045 -0.00043 2.11985 A10 2.07802 -0.00013 0.00001 -0.00116 -0.00114 2.07688 A11 2.08608 0.00003 0.00000 0.00025 0.00024 2.08632 A12 2.11499 0.00007 0.00000 0.00000 0.00001 2.11500 A13 2.08204 -0.00010 0.00000 -0.00023 -0.00024 2.08180 A14 2.09873 0.00001 0.00000 0.00027 0.00026 2.09899 A15 2.08444 -0.00001 0.00001 -0.00053 -0.00052 2.08391 A16 2.09998 0.00001 0.00000 0.00026 0.00026 2.10024 A17 2.08788 -0.00020 0.00001 -0.00085 -0.00084 2.08704 A18 2.11997 0.00032 -0.00002 0.00130 0.00128 2.12125 A19 2.07529 -0.00012 0.00001 -0.00043 -0.00042 2.07486 A20 2.07949 -0.00017 0.00000 -0.00017 -0.00017 2.07933 A21 2.16443 0.00124 -0.00005 0.00451 0.00446 2.16888 A22 2.03925 -0.00107 0.00006 -0.00435 -0.00430 2.03495 A23 1.87406 -0.00020 0.00006 -0.00296 -0.00290 1.87115 A24 1.92119 0.00013 -0.00002 0.00101 0.00099 1.92218 A25 2.00005 0.00007 0.00000 0.00055 0.00055 2.00060 A26 1.86297 0.00000 0.00001 -0.00041 -0.00041 1.86257 A27 1.86969 0.00007 -0.00004 0.00107 0.00104 1.87072 A28 1.92929 -0.00009 -0.00001 0.00054 0.00053 1.92982 A29 1.92792 -0.00001 0.00001 -0.00036 -0.00034 1.92758 A30 1.92958 -0.00001 0.00001 -0.00028 -0.00027 1.92931 A31 1.93672 0.00002 -0.00001 0.00028 0.00027 1.93699 A32 1.89546 0.00000 0.00000 -0.00009 -0.00009 1.89538 A33 1.88716 0.00001 -0.00001 0.00044 0.00043 1.88759 A34 1.88561 -0.00002 0.00000 0.00002 0.00002 1.88563 A35 1.93978 0.00003 0.00000 0.00020 0.00019 1.93997 A36 1.90873 0.00009 -0.00001 0.00071 0.00070 1.90943 A37 1.95439 -0.00007 0.00002 -0.00087 -0.00085 1.95355 A38 1.89463 -0.00004 0.00000 -0.00008 -0.00008 1.89455 A39 1.88994 0.00001 0.00000 0.00000 0.00000 1.88994 A40 1.87431 -0.00002 -0.00001 0.00005 0.00004 1.87435 A41 1.89394 -0.00007 0.00002 -0.00024 -0.00022 1.89373 A42 1.94574 0.00022 0.00001 -0.00009 -0.00009 1.94565 A43 1.95024 -0.00003 0.00000 -0.00030 -0.00031 1.94993 A44 1.86717 0.00014 -0.00002 0.00186 0.00184 1.86901 A45 1.86583 0.00003 -0.00004 0.00087 0.00083 1.86666 A46 1.93665 -0.00029 0.00003 -0.00191 -0.00188 1.93477 A47 1.92771 -0.00014 0.00003 -0.00151 -0.00147 1.92623 A48 1.92255 0.00003 -0.00001 0.00054 0.00053 1.92308 A49 1.93358 0.00027 -0.00003 0.00161 0.00158 1.93516 A50 1.88935 0.00002 0.00000 -0.00011 -0.00011 1.88923 A51 1.89870 -0.00008 0.00000 -0.00039 -0.00039 1.89831 A52 1.89092 -0.00010 0.00000 -0.00016 -0.00016 1.89076 A53 1.93796 -0.00001 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D229 3.08919 -0.00008 0.00005 -0.00312 -0.00307 3.08612 D230 0.98986 -0.00014 0.00007 -0.00398 -0.00391 0.98594 D231 3.11970 0.00004 -0.00005 0.00067 0.00062 3.12032 D232 1.03001 0.00006 -0.00005 0.00077 0.00072 1.03073 D233 -1.06933 0.00000 -0.00004 -0.00008 -0.00012 -1.06945 D234 1.09039 0.00004 0.00002 -0.00193 -0.00191 1.08848 D235 -0.99930 0.00006 0.00002 -0.00183 -0.00181 -1.00111 D236 -3.09864 0.00000 0.00003 -0.00268 -0.00265 -3.10129 D237 2.98616 -0.00009 0.00007 -0.00320 -0.00313 2.98302 D238 -0.14525 -0.00008 0.00007 -0.00313 -0.00307 -0.14832 D239 -0.05681 -0.00002 -0.00004 0.00110 0.00106 -0.05575 D240 3.09496 -0.00001 -0.00004 0.00117 0.00113 3.09609 D241 -2.97820 -0.00010 -0.00001 -0.00008 -0.00010 -2.97830 D242 0.15578 -0.00011 0.00007 -0.00308 -0.00303 0.15274 D243 0.06532 0.00000 0.00009 -0.00363 -0.00353 0.06179 D244 -3.08389 -0.00001 0.00017 -0.00664 -0.00646 -3.09036 D245 -3.12348 0.00002 0.00000 0.00024 0.00024 -3.12324 D246 0.01006 0.00004 -0.00003 0.00160 0.00157 0.01163 D247 0.00873 0.00004 0.00000 0.00028 0.00028 0.00901 D248 -3.14092 0.00005 -0.00003 0.00164 0.00160 -3.13932 D249 -0.05206 -0.00010 0.00041 -0.01519 -0.01478 -0.06684 D250 2.02830 0.00024 0.00034 -0.00999 -0.00965 2.01865 D251 -2.11303 -0.00030 0.00049 -0.01942 -0.01893 -2.13196 D252 3.09953 -0.00010 0.00041 -0.01517 -0.01476 3.08477 D253 -1.10330 0.00024 0.00034 -0.00997 -0.00963 -1.11293 D254 1.03857 -0.00030 0.00049 -0.01940 -0.01891 1.01965 D255 -3.12672 0.00000 0.00001 -0.00059 -0.00057 -3.12729 D256 0.02815 0.00002 0.00004 -0.00150 -0.00146 0.02668 D257 0.00674 0.00001 -0.00002 0.00079 0.00077 0.00750 D258 -3.12158 0.00003 0.00001 -0.00013 -0.00012 -3.12170 D259 3.11712 -0.00002 -0.00005 0.00204 0.00199 3.11911 D260 -0.01928 -0.00005 0.00002 -0.00121 -0.00119 -0.02047 D261 -0.01119 0.00000 -0.00003 0.00112 0.00109 -0.01009 D262 3.13559 -0.00003 0.00004 -0.00212 -0.00208 3.13351 D263 -0.02729 0.00001 -0.00008 0.00364 0.00356 -0.02373 D264 3.12140 0.00001 -0.00015 0.00643 0.00627 3.12768 D265 3.11944 -0.00001 -0.00001 0.00043 0.00042 3.11986 D266 -0.01506 -0.00001 -0.00008 0.00322 0.00313 -0.01192 D267 0.16331 0.00002 0.00033 -0.00941 -0.00908 0.15423 D268 -1.91211 -0.00013 0.00037 -0.01177 -0.01140 -1.92352 D269 2.21634 -0.00001 0.00035 -0.01041 -0.01006 2.20628 D270 -2.98577 0.00002 0.00041 -0.01234 -0.01193 -2.99770 D271 1.22199 -0.00013 0.00044 -0.01470 -0.01425 1.20774 D272 -0.93274 -0.00002 0.00043 -0.01334 -0.01291 -0.94565 D273 -1.00388 -0.00022 0.00012 -0.00768 -0.00756 -1.01144 D274 -3.10504 -0.00028 0.00013 -0.00864 -0.00850 -3.11354 D275 1.09949 -0.00021 0.00012 -0.00784 -0.00771 1.09178 D276 1.08449 0.00007 0.00005 -0.00223 -0.00219 1.08231 D277 -1.01666 0.00002 0.00006 -0.00319 -0.00313 -1.01979 D278 -3.09532 0.00008 0.00005 -0.00239 -0.00234 -3.09766 D279 3.12670 0.00015 -0.00004 0.00148 0.00144 3.12813 D280 1.02554 0.00010 -0.00003 0.00052 0.00049 1.02603 D281 -1.05312 0.00016 -0.00003 0.00132 0.00129 -1.05183 D282 3.13868 0.00010 -0.00015 0.01005 0.00989 -3.13461 D283 1.05181 0.00002 -0.00011 0.00822 0.00809 1.05990 D284 -1.06540 0.00005 -0.00013 0.00907 0.00893 -1.05648 D285 1.06344 0.00005 -0.00009 0.00614 0.00605 1.06948 D286 -1.02344 -0.00004 -0.00006 0.00431 0.00425 -1.01919 D287 -3.14065 -0.00001 -0.00008 0.00516 0.00508 -3.13556 D288 -0.98504 0.00008 -0.00002 0.00306 0.00304 -0.98200 D289 -3.07192 0.00000 0.00001 0.00123 0.00124 -3.07067 D290 1.09406 0.00003 -0.00001 0.00208 0.00208 1.09613 D291 -1.10673 -0.00001 -0.00008 0.00463 0.00455 -1.10218 D292 3.09844 0.00004 -0.00009 0.00550 0.00541 3.10384 D293 0.99528 -0.00003 -0.00007 0.00423 0.00415 0.99943 D294 3.10626 0.00000 -0.00009 0.00462 0.00453 3.11079 D295 1.02824 0.00005 -0.00011 0.00549 0.00538 1.03362 D296 -1.07491 -0.00002 -0.00009 0.00421 0.00412 -1.07079 D297 1.06764 0.00005 -0.00007 0.00386 0.00379 1.07143 D298 -1.01038 0.00009 -0.00009 0.00473 0.00465 -1.00573 D299 -3.11353 0.00003 -0.00006 0.00345 0.00339 -3.11014 D300 -0.90262 -0.00002 -0.00001 0.00015 0.00014 -0.90248 D301 -3.00093 -0.00004 0.00000 -0.00013 -0.00013 -3.00106 D302 1.20698 -0.00003 0.00000 -0.00002 -0.00003 1.20695 D303 1.15921 -0.00004 0.00003 -0.00109 -0.00106 1.15815 D304 -0.93910 -0.00006 0.00003 -0.00137 -0.00134 -0.94043 D305 -3.01437 -0.00005 0.00003 -0.00127 -0.00123 -3.01561 D306 -3.07071 0.00009 -0.00003 0.00183 0.00180 -3.06891 D307 1.11416 0.00008 -0.00002 0.00155 0.00153 1.11569 D308 -0.96112 0.00009 -0.00002 0.00166 0.00164 -0.95948 Item Value Threshold Converged? Maximum Force 0.002701 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.355802 0.001800 NO RMS Displacement 0.095413 0.001200 NO Predicted change in Energy=-4.860928D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 11:56:26 2013, MaxMem= 2147483648 cpu: 14.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.60D-02 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 50 0 0.107398 -0.621946 -1.450812 2 15 0 1.872038 0.377043 0.171614 3 6 0 3.202762 0.439312 -1.157883 4 6 0 3.598657 1.723903 -1.626505 5 6 0 4.622415 1.826396 -2.573829 6 1 0 4.926958 2.806984 -2.929512 7 6 0 5.269786 0.694797 -3.060231 8 1 0 6.077711 0.793115 -3.782599 9 6 0 4.867371 -0.561316 -2.624345 10 1 0 5.359859 -1.448861 -3.015891 11 6 0 3.829469 -0.717223 -1.695857 12 6 0 2.901601 2.992907 -1.152148 13 1 0 2.530110 2.799603 -0.140225 14 6 0 1.667630 3.280293 -2.030130 15 1 0 1.967797 3.434183 -3.074778 16 1 0 1.146684 4.180328 -1.679446 17 1 0 0.958678 2.442913 -1.997870 18 6 0 3.809392 4.231617 -1.073949 19 1 0 4.721307 4.018540 -0.503299 20 1 0 3.269797 5.048317 -0.577671 21 1 0 4.101856 4.589022 -2.069672 22 6 0 3.442966 -2.147867 -1.338141 23 1 0 2.573139 -2.117528 -0.684668 24 6 0 4.567521 -2.858502 -0.561957 25 1 0 5.473717 -2.925828 -1.178315 26 1 0 4.257738 -3.876836 -0.293987 27 1 0 4.807348 -2.318413 0.358503 28 6 0 3.039816 -2.959031 -2.585851 29 1 0 2.233351 -2.459420 -3.136923 30 1 0 2.690658 -3.955949 -2.285936 31 1 0 3.888811 -3.089179 -3.267684 32 6 0 2.666594 -0.731114 1.458270 33 6 0 2.209799 -2.016660 1.854659 34 6 0 2.910299 -2.722680 2.840969 35 1 0 2.554272 -3.704401 3.141850 36 6 0 4.054735 -2.203231 3.433519 37 1 0 4.593526 -2.775984 4.185463 38 6 0 4.493503 -0.939168 3.060720 39 1 0 5.381667 -0.517548 3.525831 40 6 0 3.810855 -0.180539 2.103453 41 6 0 0.963971 -2.674654 1.288274 42 1 0 0.771111 -2.216900 0.307000 43 6 0 -0.255682 -2.373028 2.169771 44 1 0 -0.089119 -2.766908 3.180573 45 1 0 -1.157244 -2.841013 1.760009 46 1 0 -0.434230 -1.294864 2.241881 47 6 0 1.100856 -4.183741 1.023351 48 1 0 1.997536 -4.399657 0.431007 49 1 0 0.221369 -4.537872 0.471406 50 1 0 1.158110 -4.756536 1.957008 51 6 0 4.358429 1.216271 1.818026 52 1 0 3.662990 1.728101 1.149748 53 6 0 5.723992 1.152207 1.108828 54 1 0 6.466528 0.655856 1.747821 55 1 0 6.083954 2.165950 0.890245 56 1 0 5.648301 0.602192 0.165726 57 6 0 4.433900 2.069473 3.099342 58 1 0 3.453172 2.127971 3.586931 59 1 0 4.761791 3.087149 2.850004 60 1 0 5.149059 1.651405 3.818870 61 15 0 -1.890033 0.184802 -0.265760 62 6 0 -3.440287 -0.429133 -1.050843 63 6 0 -4.409374 0.517959 -1.477800 64 6 0 -5.602548 0.066113 -2.049114 65 1 0 -6.348022 0.794592 -2.359992 66 6 0 -5.841305 -1.291276 -2.238619 67 1 0 -6.770632 -1.627021 -2.694329 68 6 0 -4.880022 -2.216160 -1.847457 69 1 0 -5.063889 -3.276531 -2.003206 70 6 0 -3.682227 -1.818106 -1.240947 71 6 0 -4.208692 2.018162 -1.328436 72 1 0 -3.170559 2.175740 -1.022858 73 6 0 -5.116799 2.598826 -0.228788 74 1 0 -6.173665 2.453047 -0.489105 75 1 0 -4.934734 3.675346 -0.118074 76 1 0 -4.924226 2.115934 0.734051 77 6 0 -4.398005 2.767511 -2.659636 78 1 0 -3.744828 2.355012 -3.438086 79 1 0 -4.155606 3.829796 -2.525653 80 1 0 -5.435214 2.702327 -3.011630 81 6 0 -2.711247 -2.920542 -0.829901 82 1 0 -1.920534 -2.462395 -0.228738 83 6 0 -3.372208 -4.005757 0.043497 84 1 0 -3.857738 -3.567954 0.921483 85 1 0 -2.610498 -4.717736 0.386479 86 1 0 -4.126945 -4.569068 -0.519101 87 6 0 -2.047330 -3.561656 -2.063199 88 1 0 -2.800239 -4.055862 -2.690527 89 1 0 -1.309778 -4.313827 -1.751693 90 1 0 -1.537245 -2.807100 -2.673974 91 6 0 -2.367676 1.112852 1.262714 92 6 0 -1.940082 2.455551 1.462521 93 6 0 -2.478651 3.181192 2.531830 94 1 0 -2.163233 4.212201 2.671752 95 6 0 -3.403385 2.623379 3.405147 96 1 0 -3.816272 3.213899 4.220373 97 6 0 -3.783174 1.298069 3.233743 98 1 0 -4.490451 0.845923 3.924624 99 6 0 -3.273817 0.521136 2.187877 100 6 0 -0.932864 3.193868 0.586380 101 1 0 -0.546372 2.505595 -0.171120 102 6 0 -1.582850 4.392230 -0.136216 103 1 0 -2.429879 4.086236 -0.757790 104 1 0 -0.843543 4.885481 -0.779438 105 1 0 -1.944289 5.129313 0.592267 106 6 0 0.262098 3.685325 1.427817 107 1 0 0.972206 4.219157 0.785957 108 1 0 0.783633 2.843096 1.893273 109 1 0 -0.070744 4.377901 2.211321 110 6 0 -3.747379 -0.923886 2.110078 111 1 0 -3.156443 -1.429856 1.344601 112 6 0 -5.235223 -1.003186 1.715630 113 1 0 -5.850442 -0.526477 2.490137 114 1 0 -5.550816 -2.050293 1.626402 115 1 0 -5.425482 -0.503093 0.762838 116 6 0 -3.514502 -1.678736 3.434639 117 1 0 -2.480011 -1.576394 3.776044 118 1 0 -3.732873 -2.745512 3.295910 119 1 0 -4.177426 -1.302703 4.223557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0741983 0.0419523 0.0390266 Leave Link 202 at Tue Oct 8 11:56:27 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7906.1497067794 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3363293996 Hartrees. Nuclear repulsion after empirical dispersion term = 7905.8133773798 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 11:56:27 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125249 LenP2D= 259509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.96D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1455 1455 1455 1456 1456 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 11:56:39 2013, MaxMem= 2147483648 cpu: 99.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 11:56:40 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.021142 -0.000987 -0.010811 Ang= 2.72 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42800096172 Leave Link 401 at Tue Oct 8 11:57:20 2013, MaxMem= 2147483648 cpu: 314.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.40078800979 DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.40078800979 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.433 Goal= None Shift= 0.000 GapD= 0.433 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.53D-04 MaxDP=3.76D-02 OVMax= 1.99D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.53D-04 CP: 1.00D+00 E= -2555.41891262237 Delta-E= -0.018124612587 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41891262237 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.103D-01 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.103D-01 0.990D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=1.01D-02 DE=-1.81D-02 OVMax= 1.39D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.44D-05 CP: 1.00D+00 9.96D-01 E= -2555.41848387967 Delta-E= 0.000428742700 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41891262237 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01 Coeff-Com: -0.936D-03 0.679D+00 0.321D+00 Coeff-En: 0.000D+00 0.758D+00 0.242D+00 Coeff: -0.319D-03 0.731D+00 0.269D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=3.12D-03 DE= 4.29D-04 OVMax= 1.21D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 9.96D-01 7.25D-01 E= -2555.41901428866 Delta-E= -0.000530408983 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41901428866 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.148D-02 0.445D+00 0.193D+00 0.363D+00 Coeff-En: 0.000D+00 0.120D+00 0.000D+00 0.880D+00 Coeff: -0.147D-02 0.445D+00 0.193D+00 0.364D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=1.51D-03 DE=-5.30D-04 OVMax= 3.41D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.41D-06 CP: 1.00D+00 9.97D-01 7.00D-01 9.65D-01 E= -2555.41900881650 Delta-E= 0.000005472160 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -2555.41901428866 IErMin= 5 ErrMin= 7.29D-05 ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-06 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-03 0.235D+00 0.974D-01 0.290D+00 0.379D+00 Coeff: -0.898D-03 0.235D+00 0.974D-01 0.290D+00 0.379D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=6.06D-04 DE= 5.47D-06 OVMax= 1.68D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2555.41929474711 Delta-E= -0.000285930611 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41929474711 IErMin= 1 ErrMin= 4.91D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=6.06D-04 DE=-2.86D-04 OVMax= 3.43D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.32D-04 CP: 9.88D-01 E= -2555.41954371431 Delta-E= -0.000248967199 Rises=F Damp=F DIIS: error= 8.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41954371431 IErMin= 2 ErrMin= 8.85D-05 ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-01 0.925D+00 Coeff: 0.752D-01 0.925D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.96D-03 DE=-2.49D-04 OVMax= 1.04D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 9.88D-01 1.00D+00 E= -2555.41930530214 Delta-E= 0.000238412167 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41954371431 IErMin= 2 ErrMin= 8.85D-05 ErrMax= 3.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.81D-05 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01 Coeff-Com: 0.195D-02 0.769D+00 0.229D+00 Coeff-En: 0.000D+00 0.846D+00 0.154D+00 Coeff: 0.688D-03 0.819D+00 0.181D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=2.04D-03 DE= 2.38D-04 OVMax= 6.71D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 9.88D-01 1.00D+00 3.72D-01 E= -2555.41955368147 Delta-E= -0.000248379334 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41955368147 IErMin= 4 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.572D+00 0.101D+00 0.326D+00 Coeff: -0.174D-03 0.572D+00 0.101D+00 0.326D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=3.52D-04 DE=-2.48D-04 OVMax= 1.23D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 7.16D-07 CP: 9.88D-01 1.00D+00 2.29D-01 6.78D-01 E= -2555.41956652849 Delta-E= -0.000012847015 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41956652849 IErMin= 5 ErrMin= 4.91D-06 ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.315D+00 0.499D-01 0.212D+00 0.424D+00 Coeff: -0.254D-03 0.315D+00 0.499D-01 0.212D+00 0.424D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=5.18D-05 DE=-1.28D-05 OVMax= 7.71D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 9.88D-01 1.00D+00 2.28D-01 6.14D-01 6.39D-01 E= -2555.41956661088 Delta-E= -0.000000082397 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41956661088 IErMin= 6 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-09 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.135D+00 0.210D-01 0.946D-01 0.262D+00 0.488D+00 Coeff: -0.137D-03 0.135D+00 0.210D-01 0.946D-01 0.262D+00 0.488D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.63D-08 MaxDP=1.53D-05 DE=-8.24D-08 OVMax= 2.80D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.11D-08 CP: 9.88D-01 1.00D+00 2.28D-01 5.98D-01 6.53D-01 CP: 8.42D-01 E= -2555.41956661564 Delta-E= -0.000000004757 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.41956661564 IErMin= 7 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 6.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-04 0.458D-01 0.694D-02 0.337D-01 0.122D+00 0.356D+00 Coeff-Com: 0.436D+00 Coeff: -0.558D-04 0.458D-01 0.694D-02 0.337D-01 0.122D+00 0.356D+00 Coeff: 0.436D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=5.13D-06 DE=-4.76D-09 OVMax= 1.98D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 9.88D-01 1.00D+00 2.28D-01 5.94D-01 6.57D-01 CP: 8.71D-01 7.82D-01 E= -2555.41956661714 Delta-E= -0.000000001495 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.41956661714 IErMin= 8 ErrMin= 3.10D-07 ErrMax= 3.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-04 0.671D-02 0.758D-03 0.616D-02 0.343D-01 0.153D+00 Coeff-Com: 0.318D+00 0.481D+00 Coeff: -0.142D-04 0.671D-02 0.758D-03 0.616D-02 0.343D-01 0.153D+00 Coeff: 0.318D+00 0.481D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.68D-06 DE=-1.50D-09 OVMax= 5.69D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.42D-09 CP: 9.88D-01 1.00D+00 2.28D-01 6.00D-01 6.62D-01 CP: 8.65D-01 8.05D-01 7.14D-01 E= -2555.41956661792 Delta-E= -0.000000000782 Rises=F Damp=F DIIS: error= 8.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.41956661792 IErMin= 9 ErrMin= 8.41D-08 ErrMax= 8.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-05 0.211D-03-0.176D-03 0.109D-02 0.115D-01 0.679D-01 Coeff-Com: 0.168D+00 0.306D+00 0.445D+00 Coeff: -0.430D-05 0.211D-03-0.176D-03 0.109D-02 0.115D-01 0.679D-01 Coeff: 0.168D+00 0.306D+00 0.445D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=7.09D-07 DE=-7.82D-10 OVMax= 1.67D-06 SCF Done: E(RB97D) = -2555.41956662 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0044 KE= 2.544269552230D+03 PE=-2.177893698787D+04 EE= 8.773434491643D+03 Leave Link 502 at Tue Oct 8 12:15:38 2013, MaxMem= 2147483648 cpu: 8772.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125249 LenP2D= 259509. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 12:15:44 2013, MaxMem= 2147483648 cpu: 46.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 12:15:44 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 12:26:28 2013, MaxMem= 2147483648 cpu: 5144.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.69768847D-01-2.61875639D-01 1.16891018D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000752389 0.000871984 0.001213748 2 15 -0.000764803 0.000121160 -0.000981120 3 6 -0.001267982 -0.000318111 0.000436301 4 6 -0.000935501 0.000801525 0.000241529 5 6 0.000475169 0.000868039 0.000232917 6 1 0.000275779 0.000464749 0.000169224 7 6 0.001061598 0.000120235 0.000102909 8 1 0.000619447 0.000024971 0.000044057 9 6 0.000424224 -0.000592456 -0.000071489 10 1 0.000405417 -0.000462100 -0.000194224 11 6 -0.000421375 -0.000634313 0.000361171 12 6 0.000059104 0.000861480 0.000361191 13 1 -0.001085143 0.001174885 -0.000360669 14 6 0.000213502 -0.000075384 0.000218556 15 1 0.000523293 0.000173081 -0.000330032 16 1 -0.000331059 0.000437670 0.000057646 17 1 -0.000224307 -0.000252072 -0.000356473 18 6 -0.000137606 -0.000078245 -0.000174447 19 1 0.000082416 -0.000344240 0.000430160 20 1 -0.000350021 0.000398443 0.000101201 21 1 0.000504524 0.000300763 -0.000180171 22 6 -0.000409485 0.000037712 0.000418696 23 1 0.000011993 0.000170434 0.000494399 24 6 -0.000062006 0.000332588 -0.000269628 25 1 0.000384094 -0.000210953 0.000221999 26 1 -0.000214489 -0.000576278 -0.000184280 27 1 -0.000688623 0.000420495 0.001041138 28 6 -0.000207608 -0.000018557 0.000039772 29 1 -0.000092928 0.000373400 -0.000377868 30 1 -0.000259041 -0.000474685 -0.000233380 31 1 0.000644967 -0.000058465 0.000079118 32 6 0.000040852 0.000438898 -0.001120928 33 6 0.000298492 0.000147721 -0.000639665 34 6 -0.000473215 -0.000719915 -0.000269396 35 1 -0.000276454 -0.000516766 0.000198165 36 6 -0.000208741 -0.000857009 0.000627886 37 1 -0.000084471 -0.000512417 0.000358284 38 6 0.000451652 -0.000014578 0.000679674 39 1 0.000099915 -0.000081894 0.000586856 40 6 0.000886358 0.000828951 -0.000034917 41 6 -0.000087299 0.000494932 -0.001039649 42 1 -0.000135028 0.000608026 -0.000409779 43 6 -0.000993531 0.000143486 0.000276110 44 1 -0.000494400 -0.000238126 0.000346910 45 1 -0.000622355 -0.000119734 -0.000927590 46 1 -0.000117594 0.000661419 0.000356938 47 6 -0.000019122 0.000182353 -0.000147115 48 1 0.000541183 -0.000132073 0.000081861 49 1 -0.000135605 0.000005555 -0.000649230 50 1 -0.000343782 -0.000317027 -0.000017582 51 6 0.000373907 -0.000122692 0.000382122 52 1 0.000159581 -0.000193764 -0.000376076 53 6 -0.000379672 -0.000017985 -0.000114893 54 1 0.000086111 -0.000422602 0.000384791 55 1 0.000301036 0.000521089 0.000274691 56 1 0.000416845 -0.000316145 -0.000733998 57 6 0.000291276 0.000047511 -0.000139486 58 1 -0.000559241 0.000068839 -0.000176240 59 1 0.000227598 0.000470046 0.000196274 60 1 -0.000009397 -0.000330506 0.000428286 61 15 0.000107819 0.000405638 0.001962371 62 6 0.001416303 0.000318798 0.000821858 63 6 -0.000107476 0.000587376 0.000508064 64 6 -0.000313742 0.000700638 -0.000401568 65 1 -0.000183520 0.000465748 -0.000122284 66 6 -0.000320530 0.000108503 -0.001017531 67 1 -0.000200658 0.000008715 -0.000568106 68 6 -0.000356319 -0.000726827 -0.000300635 69 1 -0.000102899 -0.000498649 -0.000256886 70 6 0.000847006 -0.000612351 0.000200314 71 6 -0.000148429 0.000311322 0.000001470 72 1 0.000392954 0.000186073 0.000290571 73 6 0.000379703 -0.000059095 0.000070434 74 1 -0.000307406 0.000151319 -0.000540684 75 1 0.000009240 0.000488101 0.000302380 76 1 -0.000280360 -0.000284245 0.000385880 77 6 -0.000099707 -0.000218957 0.000058717 78 1 0.000538765 -0.000154401 -0.000103921 79 1 0.000044395 0.000495621 0.000289317 80 1 -0.000279718 0.000171119 -0.000677796 81 6 -0.000542864 -0.000629342 -0.000371020 82 1 -0.000381710 -0.000318396 0.000275866 83 6 0.000556412 0.000350661 0.000189735 84 1 -0.000938821 0.000649635 0.000535425 85 1 0.000128860 -0.000480771 0.000198653 86 1 -0.000146160 -0.000167440 -0.000611870 87 6 -0.000401950 -0.000017627 -0.000322151 88 1 -0.000075087 -0.000091870 -0.000661354 89 1 0.000204975 -0.000514094 0.000223145 90 1 0.000396722 -0.000087903 -0.000448080 91 6 -0.000076647 -0.000039016 -0.000454230 92 6 0.000362224 -0.000445371 -0.000281124 93 6 -0.000213451 0.000597385 0.000279071 94 1 -0.000391838 0.000395215 0.000121428 95 6 -0.000955989 0.000450792 0.000526801 96 1 -0.000488366 0.000270168 0.000264383 97 6 -0.000886835 -0.000330999 -0.000125386 98 1 -0.000575582 -0.000227654 -0.000102091 99 6 0.000208139 -0.000572957 -0.000403091 100 6 0.000106059 0.000113979 -0.000071082 101 1 0.000401647 -0.000601436 -0.000403407 102 6 0.000111501 -0.000072159 -0.000193584 103 1 0.000013142 0.000033578 -0.000551783 104 1 0.000617299 0.000264582 0.000094867 105 1 -0.000298521 0.000181975 0.000223054 106 6 0.001398945 -0.000557467 -0.000315692 107 1 0.001272528 0.000011973 0.000221848 108 1 -0.000055715 -0.001087405 0.000439301 109 1 0.000143908 0.000012733 0.000469639 110 6 -0.000229711 -0.000601918 -0.000067847 111 1 0.000636670 -0.000894633 -0.000563397 112 6 0.000342045 -0.000276271 0.000222234 113 1 -0.000505048 0.000305477 0.000086915 114 1 0.000018750 -0.000641152 -0.000301145 115 1 0.000437615 0.000362156 -0.000441832 116 6 0.000417512 -0.000126201 -0.000438717 117 1 0.000795264 -0.000299512 0.000941080 118 1 -0.000103445 -0.000451288 -0.000327265 119 1 -0.000558744 0.000124777 0.000306486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962371 RMS 0.000468203 Leave Link 716 at Tue Oct 8 12:26:28 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016935668 RMS 0.001509588 Search for a local minimum. Step number 8 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15096D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 DE= 1.77D-03 DEPred=-4.86D-04 R=-3.64D+00 Trust test=-3.64D+00 RLast= 1.79D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89364. Iteration 1 RMS(Cart)= 0.08441660 RMS(Int)= 0.00046207 Iteration 2 RMS(Cart)= 0.00209181 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000111 ITry= 1 IFail=0 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90754 -0.00023 0.00093 0.00000 0.00093 4.90848 R2 4.64616 -0.00291 -0.00141 0.00000 -0.00141 4.64475 R3 3.55664 -0.00089 -0.00140 0.00000 -0.00140 3.55524 R4 3.54283 -0.00049 -0.00180 0.00000 -0.00180 3.54103 R5 2.69013 0.00309 0.00208 0.00000 0.00208 2.69221 R6 2.68564 -0.00022 0.00064 0.00000 0.00064 2.68628 R7 2.64292 0.00190 0.00328 0.00000 0.00328 2.64620 R8 2.87913 0.00253 0.00215 0.00000 0.00215 2.88128 R9 2.05347 0.00057 0.00174 0.00000 0.00174 2.05522 R10 2.62950 0.00174 0.00352 0.00000 0.00352 2.63302 R11 2.05644 0.00062 0.00177 0.00000 0.00177 2.05821 R12 2.62512 0.00161 0.00346 0.00000 0.00346 2.62858 R13 2.05589 0.00064 0.00177 0.00000 0.00177 2.05765 R14 2.64807 0.00141 0.00305 0.00000 0.00305 2.65112 R15 2.88088 -0.00013 0.00151 0.00000 0.00151 2.88239 R16 2.06954 0.00051 0.00230 0.00000 0.00230 2.07184 R17 2.91296 0.00047 0.00198 0.00000 0.00198 2.91494 R18 2.90588 0.00033 0.00177 0.00000 0.00177 2.90765 R19 2.07446 0.00064 0.00225 0.00000 0.00225 2.07671 R20 2.07391 0.00055 0.00249 0.00000 0.00249 2.07640 R21 2.07428 0.00049 0.00229 0.00000 0.00229 2.07657 R22 2.07236 0.00055 0.00237 0.00000 0.00237 2.07473 R23 2.07393 0.00054 0.00222 0.00000 0.00222 2.07615 R24 2.07417 0.00061 0.00226 0.00000 0.00226 2.07644 R25 2.05672 -0.00006 0.00302 0.00000 0.00302 2.05974 R26 2.91048 0.00047 0.00146 0.00000 0.00146 2.91193 R27 2.91367 0.00052 0.00158 0.00000 0.00158 2.91525 R28 2.07493 0.00044 0.00224 0.00000 0.00224 2.07718 R29 2.07421 0.00064 0.00235 0.00000 0.00235 2.07656 R30 2.06704 0.00130 0.00249 0.00000 0.00249 2.06953 R31 2.07326 0.00054 0.00239 0.00000 0.00239 2.07565 R32 2.07501 0.00058 0.00232 0.00000 0.00232 2.07733 R33 2.07236 0.00065 0.00230 0.00000 0.00230 2.07466 R34 2.68475 0.00105 0.00093 0.00000 0.00093 2.68568 R35 2.69160 0.00101 0.00172 0.00000 0.00172 2.69333 R36 2.64695 0.00175 0.00294 0.00000 0.00294 2.64989 R37 2.86954 0.00261 0.00193 0.00000 0.00193 2.87148 R38 2.05369 0.00048 0.00180 0.00000 0.00180 2.05549 R39 2.62575 0.00167 0.00331 0.00000 0.00331 2.62906 R40 2.05604 0.00063 0.00179 0.00000 0.00179 2.05782 R41 2.62485 0.00191 0.00374 0.00000 0.00374 2.62859 R42 2.05531 0.00059 0.00174 0.00000 0.00174 2.05705 R43 2.64419 0.00180 0.00329 0.00000 0.00329 2.64748 R44 2.88602 0.00017 0.00172 0.00000 0.00172 2.88774 R45 2.07838 0.00056 0.00263 0.00000 0.00263 2.08102 R46 2.90033 0.00225 0.00233 0.00000 0.00233 2.90265 R47 2.90690 0.00053 0.00178 0.00000 0.00178 2.90868 R48 2.07406 0.00062 0.00229 0.00000 0.00229 2.07635 R49 2.06986 0.00108 0.00226 0.00000 0.00226 2.07212 R50 2.06967 0.00074 0.00247 0.00000 0.00247 2.07215 R51 2.07141 0.00057 0.00241 0.00000 0.00241 2.07381 R52 2.07315 0.00066 0.00245 0.00000 0.00245 2.07560 R53 2.07275 0.00041 0.00233 0.00000 0.00233 2.07508 R54 2.06335 0.00011 0.00196 0.00000 0.00196 2.06532 R55 2.91032 0.00039 0.00167 0.00000 0.00167 2.91199 R56 2.91252 0.00035 0.00169 0.00000 0.00169 2.91421 R57 2.07529 0.00057 0.00225 0.00000 0.00225 2.07754 R58 2.07442 0.00066 0.00235 0.00000 0.00235 2.07677 R59 2.06809 0.00089 0.00230 0.00000 0.00230 2.07039 R60 2.07267 0.00059 0.00234 0.00000 0.00234 2.07501 R61 2.07470 0.00056 0.00228 0.00000 0.00228 2.07698 R62 2.07350 0.00054 0.00227 0.00000 0.00227 2.07577 R63 3.48272 0.00204 -0.00001 0.00000 -0.00001 3.48271 R64 3.49760 -0.00334 -0.00210 0.00000 -0.00210 3.49550 R65 2.68475 0.00238 0.00226 0.00000 0.00226 2.68701 R66 2.68841 0.00343 0.00218 0.00000 0.00218 2.69059 R67 2.64172 0.00125 0.00311 0.00000 0.00311 2.64483 R68 2.87412 0.00099 0.00251 0.00000 0.00251 2.87663 R69 2.05543 0.00050 0.00165 0.00000 0.00165 2.05707 R70 2.62898 0.00074 0.00318 0.00000 0.00318 2.63215 R71 2.05628 0.00060 0.00175 0.00000 0.00175 2.05803 R72 2.62698 0.00106 0.00326 0.00000 0.00326 2.63024 R73 2.05490 0.00056 0.00172 0.00000 0.00172 2.05662 R74 2.64630 0.00171 0.00305 0.00000 0.00305 2.64935 R75 2.88276 0.00052 0.00150 0.00000 0.00150 2.88426 R76 2.06658 0.00041 0.00225 0.00000 0.00225 2.06883 R77 2.90984 0.00033 0.00186 0.00000 0.00186 2.91170 R78 2.90886 0.00051 0.00188 0.00000 0.00188 2.91074 R79 2.07524 0.00064 0.00229 0.00000 0.00229 2.07753 R80 2.07380 0.00057 0.00235 0.00000 0.00235 2.07615 R81 2.06779 0.00055 0.00240 0.00000 0.00240 2.07018 R82 2.07249 0.00057 0.00226 0.00000 0.00226 2.07475 R83 2.07454 0.00057 0.00226 0.00000 0.00226 2.07679 R84 2.07350 0.00075 0.00245 0.00000 0.00245 2.07595 R85 2.06709 0.00020 0.00201 0.00000 0.00201 2.06910 R86 2.91373 -0.00001 0.00126 0.00000 0.00126 2.91499 R87 2.91094 0.00080 0.00176 0.00000 0.00176 2.91270 R88 2.06860 0.00121 0.00289 0.00000 0.00289 2.07149 R89 2.07419 0.00053 0.00228 0.00000 0.00228 2.07646 R90 2.07308 0.00065 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0.00103 0.00689 0.00000 0.00689 1.09867 D276 1.08231 0.00003 0.00195 0.00000 0.00195 1.08426 D277 -1.01979 0.00006 0.00280 0.00000 0.00280 -1.01700 D278 -3.09766 0.00006 0.00209 0.00000 0.00209 -3.09557 D279 3.12813 -0.00111 -0.00128 0.00000 -0.00128 3.12685 D280 1.02603 -0.00107 -0.00044 0.00000 -0.00044 1.02559 D281 -1.05183 -0.00108 -0.00115 0.00000 -0.00115 -1.05298 D282 -3.13461 -0.00098 -0.00884 0.00000 -0.00884 3.13974 D283 1.05990 -0.00065 -0.00723 0.00000 -0.00723 1.05267 D284 -1.05648 -0.00070 -0.00798 0.00000 -0.00798 -1.06445 D285 1.06948 -0.00007 -0.00540 0.00000 -0.00540 1.06408 D286 -1.01919 0.00025 -0.00380 0.00000 -0.00380 -1.02298 D287 -3.13556 0.00021 -0.00454 0.00000 -0.00454 -3.14011 D288 -0.98200 -0.00001 -0.00272 0.00000 -0.00272 -0.98472 D289 -3.07067 0.00032 -0.00111 0.00000 -0.00111 -3.07179 D290 1.09613 0.00027 -0.00186 0.00000 -0.00186 1.09428 D291 -1.10218 0.00013 -0.00407 0.00000 -0.00407 -1.10625 D292 3.10384 0.00008 -0.00483 0.00000 -0.00483 3.09901 D293 0.99943 0.00022 -0.00371 0.00000 -0.00371 0.99573 D294 3.11079 -0.00022 -0.00404 0.00000 -0.00404 3.10674 D295 1.03362 -0.00026 -0.00481 0.00000 -0.00481 1.02881 D296 -1.07079 -0.00012 -0.00368 0.00000 -0.00368 -1.07447 D297 1.07143 0.00016 -0.00339 0.00000 -0.00339 1.06804 D298 -1.00573 0.00012 -0.00415 0.00000 -0.00415 -1.00988 D299 -3.11014 0.00025 -0.00303 0.00000 -0.00303 -3.11317 D300 -0.90248 0.00009 -0.00013 0.00000 -0.00013 -0.90260 D301 -3.00106 0.00022 0.00012 0.00000 0.00012 -3.00094 D302 1.20695 0.00011 0.00002 0.00000 0.00002 1.20698 D303 1.15815 -0.00007 0.00095 0.00000 0.00095 1.15910 D304 -0.94043 0.00006 0.00119 0.00000 0.00119 -0.93924 D305 -3.01561 -0.00005 0.00110 0.00000 0.00110 -3.01451 D306 -3.06891 -0.00045 -0.00161 0.00000 -0.00161 -3.07052 D307 1.11569 -0.00033 -0.00137 0.00000 -0.00137 1.11433 D308 -0.95948 -0.00043 -0.00146 0.00000 -0.00146 -0.96094 Item Value Threshold Converged? Maximum Force 0.016936 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.317702 0.001800 NO RMS Displacement 0.085295 0.001200 NO Predicted change in Energy=-2.762961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 12:26:30 2013, MaxMem= 2147483648 cpu: 10.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.86D-02 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 50 0 0.110260 -0.556640 -1.499790 2 15 0 1.860727 0.380284 0.174965 3 6 0 3.212580 0.454781 -1.131336 4 6 0 3.629679 1.742821 -1.574754 5 6 0 4.674320 1.846737 -2.501468 6 1 0 4.995777 2.829441 -2.838772 7 6 0 5.321651 0.713261 -2.988889 8 1 0 6.145540 0.812648 -3.694294 9 6 0 4.899084 -0.545880 -2.575562 10 1 0 5.391307 -1.434388 -2.967854 11 6 0 3.839195 -0.702001 -1.669785 12 6 0 2.935871 3.013140 -1.095523 13 1 0 2.542079 2.812166 -0.092246 14 6 0 1.722136 3.325232 -1.994863 15 1 0 2.045479 3.494097 -3.031502 16 1 0 1.199894 4.224378 -1.639727 17 1 0 1.005713 2.492013 -1.991580 18 6 0 3.855254 4.241855 -0.983819 19 1 0 4.755862 4.010788 -0.399952 20 1 0 3.314445 5.057326 -0.484258 21 1 0 4.169059 4.611547 -1.969833 22 6 0 3.427483 -2.131360 -1.332217 23 1 0 2.535237 -2.096071 -0.707171 24 6 0 4.518128 -2.855800 -0.519725 25 1 0 5.445147 -2.933396 -1.105252 26 1 0 4.187134 -3.871715 -0.263081 27 1 0 4.732174 -2.317947 0.409923 28 6 0 3.057780 -2.933327 -2.597147 29 1 0 2.273227 -2.423157 -3.172174 30 1 0 2.689372 -3.929252 -2.312867 31 1 0 3.927790 -3.068919 -3.252889 32 6 0 2.619065 -0.787802 1.428661 33 6 0 2.100625 -2.057026 1.802957 34 6 0 2.775191 -2.820695 2.766340 35 1 0 2.370921 -3.789297 3.051841 36 6 0 3.954300 -2.373705 3.354091 37 1 0 4.471952 -2.990006 4.087594 38 6 0 4.456137 -1.125874 2.999229 39 1 0 5.372932 -0.761619 3.459374 40 6 0 3.801513 -0.311426 2.066008 41 6 0 0.814632 -2.633665 1.234933 42 1 0 0.631576 -2.137401 0.269059 43 6 0 -0.377985 -2.295965 2.142113 44 1 0 -0.218547 -2.724716 3.141121 45 1 0 -1.307537 -2.708672 1.732283 46 1 0 -0.502624 -1.211363 2.244536 47 6 0 0.870079 -4.139876 0.922827 48 1 0 1.747558 -4.383084 0.310292 49 1 0 -0.034920 -4.430665 0.372537 50 1 0 0.909605 -4.745108 1.838208 51 6 0 4.421202 1.058965 1.795487 52 1 0 3.748012 1.621140 1.143378 53 6 0 5.772982 0.931395 1.066808 54 1 0 6.497509 0.387725 1.689816 55 1 0 6.183609 1.928576 0.855228 56 1 0 5.655119 0.397562 0.117345 57 6 0 4.558982 1.885385 3.090180 58 1 0 3.587284 1.991256 3.590486 59 1 0 4.941419 2.888036 2.852619 60 1 0 5.257880 1.415862 3.795643 61 15 0 -1.879998 0.194312 -0.268455 62 6 0 -3.444486 -0.329726 -1.089613 63 6 0 -4.382602 0.669803 -1.467351 64 6 0 -5.592712 0.285343 -2.056128 65 1 0 -6.314459 1.053101 -2.329225 66 6 0 -5.878257 -1.054594 -2.307404 67 1 0 -6.820384 -1.337455 -2.774787 68 6 0 -4.948743 -2.030255 -1.959023 69 1 0 -5.171104 -3.076852 -2.158069 70 6 0 -3.735549 -1.701100 -1.338254 71 6 0 -4.132829 2.154525 -1.242735 72 1 0 -3.089028 2.266747 -0.932211 73 6 0 -5.019683 2.706581 -0.110126 74 1 0 -6.082721 2.608491 -0.372747 75 1 0 -4.802119 3.770714 0.055151 76 1 0 -4.839163 2.167936 0.826560 77 6 0 -4.303755 2.976082 -2.534380 78 1 0 -3.665238 2.583721 -3.336724 79 1 0 -4.028114 4.023409 -2.347533 80 1 0 -5.344730 2.960552 -2.884994 81 6 0 -2.810180 -2.855648 -0.963738 82 1 0 -1.998578 -2.451647 -0.349789 83 6 0 -3.516725 -3.936656 -0.120138 84 1 0 -3.984197 -3.502484 0.771257 85 1 0 -2.783991 -4.689247 0.202518 86 1 0 -4.295197 -4.453262 -0.697487 87 6 0 -2.175310 -3.488123 -2.217783 88 1 0 -2.949617 -3.930074 -2.859925 89 1 0 -1.470986 -4.281927 -1.929202 90 1 0 -1.631341 -2.738003 -2.806665 91 6 0 -2.334601 1.042224 1.311391 92 6 0 -1.863716 2.357303 1.583052 93 6 0 -2.377190 3.040254 2.694050 94 1 0 -2.028792 4.052194 2.890526 95 6 0 -3.320147 2.462610 3.537843 96 1 0 -3.713634 3.019700 4.386745 97 6 0 -3.742707 1.159552 3.293800 98 1 0 -4.463010 0.691060 3.961415 99 6 0 -3.257011 0.425054 2.204498 100 6 0 -0.833745 3.101681 0.737506 101 1 0 -0.487703 2.439924 -0.063443 102 6 0 -1.439123 4.364611 0.088450 103 1 0 -2.308572 4.127661 -0.535148 104 1 0 -0.686273 4.857734 -0.541316 105 1 0 -1.757592 5.079088 0.859970 106 6 0 0.396364 3.488748 1.584925 107 1 0 1.124201 4.020284 0.958831 108 1 0 0.882353 2.596969 1.996921 109 1 0 0.110168 4.154909 2.410234 110 6 0 -3.768154 -1.001869 2.047591 111 1 0 -3.184142 -1.484045 1.260027 112 6 0 -5.254023 -1.022259 1.636053 113 1 0 -5.867012 -0.573583 2.430531 114 1 0 -5.593251 -2.056244 1.485461 115 1 0 -5.421582 -0.465225 0.709498 116 6 0 -3.567138 -1.830528 3.333707 117 1 0 -2.532308 -1.773628 3.688259 118 1 0 -3.812379 -2.883606 3.137630 119 1 0 -4.227598 -1.478341 4.137292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0750492 0.0419389 0.0392563 Leave Link 202 at Tue Oct 8 12:26:30 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7927.1630125121 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3406161074 Hartrees. Nuclear repulsion after empirical dispersion term = 7926.8223964047 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 12:26:30 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125570 LenP2D= 260343. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.99D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1450 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 12:26:43 2013, MaxMem= 2147483648 cpu: 100.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 12:26:43 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002421 -0.000089 -0.001123 Ang= 0.31 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.018722 0.000900 0.009688 Ang= -2.42 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.06D-01 Max alpha theta= 1.724 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 12:27:00 2013, MaxMem= 2147483648 cpu: 132.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41971733041 DIIS: error= 3.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41971733041 IErMin= 1 ErrMin= 3.83D-04 ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 72.872 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=2.83D-02 OVMax= 1.46D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.14D-04 CP: 1.00D+00 E= -2555.42014499551 Delta-E= -0.000427665102 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42014499551 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-02 0.992D+00 Coeff: 0.824D-02 0.992D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=5.69D-03 DE=-4.28D-04 OVMax= 5.13D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 9.90D-01 E= -2555.42010010719 Delta-E= 0.000044888322 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42014499551 IErMin= 3 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02 0.468D+00 0.531D+00 Coeff: 0.151D-02 0.468D+00 0.531D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=7.15D-04 DE= 4.49D-05 OVMax= 8.61D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42109800969 Delta-E= -0.000997902502 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42109800969 IErMin= 1 ErrMin= 4.10D-04 ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=7.15D-04 DE=-9.98D-04 OVMax= 3.75D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.09D-04 CP: 9.89D-01 E= -2555.42133575863 Delta-E= -0.000237748947 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42133575863 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.854D-01 0.915D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.853D-01 0.915D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=4.92D-03 DE=-2.38D-04 OVMax= 1.15D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 9.89D-01 9.99D-01 E= -2555.42100908959 Delta-E= 0.000326669047 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42133575863 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-04 BMatP= 2.11D-05 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: 0.184D-02 0.780D+00 0.218D+00 Coeff-En: 0.000D+00 0.853D+00 0.147D+00 Coeff: 0.592D-03 0.829D+00 0.170D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.85D-03 DE= 3.27D-04 OVMax= 7.72D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 9.89D-01 1.00D+00 4.12D-01 E= -2555.42134330773 Delta-E= -0.000334218141 Rises=F Damp=F DIIS: error= 9.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42134330773 IErMin= 4 ErrMin= 9.59D-05 ErrMax= 9.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 2.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-03 0.570D+00 0.757D-01 0.354D+00 Coeff: -0.206D-03 0.570D+00 0.757D-01 0.354D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=8.13D-04 DE=-3.34D-04 OVMax= 1.74D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.97D-07 CP: 9.89D-01 1.00D+00 2.43D-01 6.19D-01 E= -2555.42136360102 Delta-E= -0.000020293293 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42136360102 IErMin= 5 ErrMin= 3.73D-06 ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03 0.301D+00 0.286D-01 0.228D+00 0.442D+00 Coeff: -0.242D-03 0.301D+00 0.286D-01 0.228D+00 0.442D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=7.61D-05 DE=-2.03D-05 OVMax= 9.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 9.89D-01 1.00D+00 2.34D-01 5.61D-01 7.72D-01 E= -2555.42136367344 Delta-E= -0.000000072418 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42136367344 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.132D+00 0.963D-02 0.109D+00 0.281D+00 0.468D+00 Coeff: -0.129D-03 0.132D+00 0.963D-02 0.109D+00 0.281D+00 0.468D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=1.63D-05 DE=-7.24D-08 OVMax= 3.34D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.02D-08 CP: 9.89D-01 1.00D+00 2.32D-01 5.56D-01 7.53D-01 CP: 8.80D-01 E= -2555.42136367912 Delta-E= -0.000000005681 Rises=F Damp=F DIIS: error= 7.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42136367912 IErMin= 7 ErrMin= 7.86D-07 ErrMax= 7.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 6.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-04 0.497D-01 0.283D-02 0.439D-01 0.132D+00 0.344D+00 Coeff-Com: 0.428D+00 Coeff: -0.586D-04 0.497D-01 0.283D-02 0.439D-01 0.132D+00 0.344D+00 Coeff: 0.428D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=3.62D-06 DE=-5.68D-09 OVMax= 1.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 9.89D-01 1.00D+00 2.32D-01 5.62D-01 7.52D-01 CP: 9.08D-01 7.40D-01 E= -2555.42136368066 Delta-E= -0.000000001539 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42136368066 IErMin= 8 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04 0.851D-02-0.812D-06 0.932D-02 0.404D-01 0.166D+00 Coeff-Com: 0.333D+00 0.443D+00 Coeff: -0.156D-04 0.851D-02-0.812D-06 0.932D-02 0.404D-01 0.166D+00 Coeff: 0.333D+00 0.443D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.13D-06 DE=-1.54D-09 OVMax= 7.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.89D-01 1.00D+00 2.32D-01 5.60D-01 7.57D-01 CP: 9.13D-01 8.11D-01 6.34D-01 E= -2555.42136368148 Delta-E= -0.000000000817 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42136368148 IErMin= 9 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-05 0.113D-02-0.220D-03 0.211D-02 0.147D-01 0.799D-01 Coeff-Com: 0.185D+00 0.315D+00 0.403D+00 Coeff: -0.564D-05 0.113D-02-0.220D-03 0.211D-02 0.147D-01 0.799D-01 Coeff: 0.185D+00 0.315D+00 0.403D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=9.77D-07 DE=-8.17D-10 OVMax= 2.41D-06 SCF Done: E(RB97D) = -2555.42136368 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0045 KE= 2.544071938784D+03 PE=-2.182080266304D+04 EE= 8.794486964169D+03 Leave Link 502 at Tue Oct 8 12:44:15 2013, MaxMem= 2147483648 cpu: 8265.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125570 LenP2D= 260343. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 12:44:21 2013, MaxMem= 2147483648 cpu: 46.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 12:44:22 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 12:55:17 2013, MaxMem= 2147483648 cpu: 5239.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.80302020D-01-2.41693764D-01 1.18678826D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000249160 0.000514139 0.000018161 2 15 0.000396499 -0.000239152 -0.000238246 3 6 -0.000331690 -0.000016815 -0.000219172 4 6 -0.000054508 0.000145148 0.000014128 5 6 0.000009111 0.000040880 0.000022459 6 1 0.000037427 -0.000063086 -0.000023688 7 6 0.000141107 -0.000009181 0.000016990 8 1 -0.000021565 -0.000010263 0.000010587 9 6 -0.000028854 0.000017956 -0.000064443 10 1 0.000016373 0.000027655 0.000018888 11 6 0.000138371 -0.000152332 0.000031242 12 6 0.000129307 0.000455253 0.000072265 13 1 0.000165060 -0.000070097 -0.000156575 14 6 -0.000127333 0.000036319 0.000008611 15 1 -0.000115924 -0.000058503 0.000038736 16 1 0.000135424 -0.000143697 -0.000029496 17 1 0.000014728 0.000131389 0.000113777 18 6 -0.000114577 0.000053394 0.000099119 19 1 -0.000050838 0.000092191 -0.000128105 20 1 0.000141056 -0.000069392 -0.000015628 21 1 -0.000118380 -0.000094665 0.000031161 22 6 -0.000033185 -0.000260070 -0.000186453 23 1 0.000427452 0.000062322 0.000085485 24 6 -0.000054513 -0.000074457 0.000023504 25 1 -0.000134590 0.000069136 -0.000004822 26 1 0.000107243 0.000112750 0.000065643 27 1 0.000083528 -0.000151712 -0.000150043 28 6 -0.000043177 -0.000139126 -0.000145526 29 1 0.000036166 -0.000099648 0.000115444 30 1 0.000097056 0.000140309 0.000027886 31 1 -0.000154860 0.000032003 0.000027605 32 6 -0.000328876 0.000339858 -0.000200905 33 6 -0.000181070 -0.000087008 0.000054098 34 6 0.000059652 -0.000035559 -0.000067261 35 1 0.000036533 0.000011617 0.000108390 36 6 -0.000009040 -0.000033795 0.000127449 37 1 0.000026774 0.000007268 -0.000020185 38 6 -0.000045510 -0.000017438 0.000050289 39 1 -0.000021980 -0.000065239 -0.000013116 40 6 0.000053323 0.000111438 0.000169901 41 6 -0.000267828 -0.000214219 -0.000365433 42 1 0.000043820 -0.000249104 0.000270819 43 6 -0.000104897 0.000103473 -0.000052456 44 1 0.000076137 0.000070574 -0.000077968 45 1 0.000013586 0.000103027 -0.000011453 46 1 -0.000004483 -0.000138471 -0.000019638 47 6 -0.000040355 -0.000051170 -0.000124081 48 1 -0.000155910 0.000028788 -0.000029263 49 1 0.000061765 -0.000094036 0.000167463 50 1 0.000067141 0.000172582 -0.000056646 51 6 0.000213808 0.000068115 0.000425813 52 1 -0.000224370 -0.000222144 -0.000009235 53 6 0.000060488 0.000048988 -0.000010137 54 1 -0.000038357 0.000065605 -0.000130857 55 1 -0.000044762 -0.000168153 -0.000019406 56 1 -0.000034879 0.000084403 0.000213540 57 6 0.000039870 0.000177871 0.000062065 58 1 0.000145463 -0.000054819 0.000068600 59 1 -0.000092278 -0.000144062 -0.000038688 60 1 0.000025179 0.000090891 -0.000123130 61 15 0.000188196 -0.000334390 0.000567357 62 6 0.000281750 -0.000126900 0.000310971 63 6 -0.000054182 0.000183285 -0.000042341 64 6 0.000053043 0.000058050 0.000023615 65 1 0.000013153 -0.000013549 -0.000063237 66 6 0.000011743 -0.000004945 -0.000127746 67 1 -0.000016330 0.000002111 0.000024228 68 6 -0.000042194 -0.000022748 0.000001400 69 1 -0.000016573 0.000062082 -0.000039786 70 6 0.000051201 -0.000041332 -0.000214223 71 6 -0.000271575 0.000302011 -0.000130082 72 1 0.000076060 -0.000204881 -0.000488524 73 6 0.000055981 0.000042281 0.000108021 74 1 0.000091922 -0.000071188 0.000106591 75 1 -0.000049194 -0.000133500 -0.000111761 76 1 0.000065027 0.000227520 -0.000153543 77 6 0.000057905 0.000132332 0.000074086 78 1 -0.000137655 0.000043169 0.000036963 79 1 -0.000008991 -0.000102157 -0.000122017 80 1 0.000086351 -0.000042104 0.000178592 81 6 -0.000012695 -0.000356253 -0.000037047 82 1 -0.000209420 0.000142103 -0.000118889 83 6 -0.000073192 -0.000182086 0.000047184 84 1 0.000199018 -0.000079177 -0.000064890 85 1 -0.000100175 0.000086293 -0.000129965 86 1 0.000035430 0.000064045 0.000179117 87 6 0.000102603 -0.000026746 0.000028647 88 1 -0.000047909 0.000013781 0.000115964 89 1 0.000007012 0.000148804 -0.000105577 90 1 -0.000144311 -0.000173929 -0.000147939 91 6 0.000136202 0.000030569 -0.000358439 92 6 -0.000016735 -0.000107860 0.000242723 93 6 -0.000078258 0.000027910 0.000042315 94 1 -0.000057513 -0.000011334 -0.000032920 95 6 -0.000054016 0.000063214 0.000045358 96 1 0.000013795 0.000002504 -0.000021056 97 6 -0.000017151 -0.000086961 0.000038047 98 1 0.000007191 0.000045283 0.000036332 99 6 -0.000022568 -0.000048538 -0.000052823 100 6 0.000160773 0.000232620 0.000154068 101 1 -0.000118866 0.000010753 0.000083212 102 6 0.000091479 0.000199463 -0.000128186 103 1 0.000123947 0.000171126 0.000465952 104 1 -0.000190504 -0.000031287 -0.000046563 105 1 0.000071129 -0.000118955 -0.000045866 106 6 0.000132089 0.000029600 0.000059400 107 1 -0.000162590 -0.000062125 0.000035770 108 1 0.000034057 0.000169378 -0.000045926 109 1 0.000134649 -0.000092327 -0.000078314 110 6 -0.000165275 -0.000108805 -0.000093456 111 1 -0.000059846 -0.000008979 0.000188796 112 6 -0.000012362 0.000034625 -0.000114853 113 1 0.000140721 -0.000035333 -0.000011210 114 1 -0.000058713 0.000186399 0.000091034 115 1 -0.000153838 -0.000151509 0.000054395 116 6 0.000017666 -0.000232014 -0.000042429 117 1 -0.000003898 0.000012392 -0.000076166 118 1 -0.000011229 0.000130729 0.000102454 119 1 0.000155964 -0.000030450 -0.000024884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567357 RMS 0.000136904 Leave Link 716 at Tue Oct 8 12:55:17 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001375726 RMS 0.000195968 Search for a local minimum. Step number 9 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19597D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 ITU= 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00234 0.00246 0.00337 0.00357 Eigenvalues --- 0.00362 0.00380 0.00385 0.00396 0.00401 Eigenvalues --- 0.00419 0.00431 0.00448 0.00698 0.01123 Eigenvalues --- 0.01196 0.01201 0.01209 0.01220 0.01262 Eigenvalues --- 0.01264 0.01276 0.01292 0.01301 0.01320 Eigenvalues --- 0.01549 0.01712 0.01740 0.01743 0.01786 Eigenvalues --- 0.01911 0.01933 0.01942 0.01954 0.02042 Eigenvalues --- 0.02047 0.02048 0.02052 0.02055 0.02061 Eigenvalues --- 0.02064 0.02065 0.02085 0.02085 0.02095 Eigenvalues --- 0.02095 0.02115 0.02118 0.02130 0.02132 Eigenvalues --- 0.03368 0.03503 0.03591 0.03621 0.03651 Eigenvalues --- 0.03657 0.03770 0.04049 0.04704 0.04818 Eigenvalues --- 0.04825 0.04835 0.04854 0.04866 0.04878 Eigenvalues --- 0.04915 0.05130 0.05326 0.05354 0.05364 Eigenvalues --- 0.05365 0.05381 0.05401 0.05403 0.05405 Eigenvalues --- 0.05420 0.05435 0.05449 0.05461 0.05472 Eigenvalues --- 0.05475 0.05476 0.05480 0.05488 0.05502 Eigenvalues --- 0.05507 0.05526 0.05541 0.05551 0.05556 Eigenvalues --- 0.05563 0.05567 0.05569 0.05573 0.05575 Eigenvalues --- 0.05575 0.05579 0.05582 0.05584 0.05590 Eigenvalues --- 0.05597 0.05607 0.05612 0.05626 0.05640 Eigenvalues --- 0.05655 0.05681 0.07824 0.09953 0.10888 Eigenvalues --- 0.11675 0.15434 0.15846 0.15989 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16014 Eigenvalues --- 0.16046 0.16092 0.16610 0.16714 0.16839 Eigenvalues --- 0.16925 0.16979 0.17010 0.17183 0.17368 Eigenvalues --- 0.18149 0.18256 0.18288 0.18369 0.18390 Eigenvalues --- 0.18408 0.18682 0.18834 0.20403 0.20890 Eigenvalues --- 0.21886 0.22079 0.22087 0.22091 0.22269 Eigenvalues --- 0.22352 0.22707 0.23380 0.23438 0.23464 Eigenvalues --- 0.23513 0.23653 0.24491 0.24854 0.24893 Eigenvalues --- 0.24898 0.24920 0.24948 0.24967 0.24984 Eigenvalues --- 0.24991 0.24996 0.24997 0.24998 0.24998 Eigenvalues --- 0.25000 0.25070 0.27932 0.27963 0.27990 Eigenvalues --- 0.28034 0.28038 0.28056 0.28080 0.28106 Eigenvalues --- 0.28154 0.28180 0.28185 0.28203 0.28249 Eigenvalues --- 0.28334 0.28369 0.28437 0.29194 0.29353 Eigenvalues --- 0.29422 0.29469 0.29556 0.29695 0.29842 Eigenvalues --- 0.30025 0.32386 0.33195 0.33251 0.33314 Eigenvalues --- 0.33351 0.33353 0.33364 0.33367 0.33371 Eigenvalues --- 0.33388 0.33392 0.33398 0.33401 0.33403 Eigenvalues --- 0.33408 0.33411 0.33414 0.33415 0.33422 Eigenvalues --- 0.33423 0.33426 0.33429 0.33434 0.33439 Eigenvalues --- 0.33440 0.33442 0.33444 0.33447 0.33456 Eigenvalues --- 0.33466 0.33479 0.33488 0.33492 0.33496 Eigenvalues --- 0.33502 0.33508 0.33517 0.33517 0.33551 Eigenvalues --- 0.33578 0.33618 0.33674 0.33692 0.33725 Eigenvalues --- 0.33757 0.33777 0.33793 0.33798 0.33822 Eigenvalues --- 0.33883 0.33894 0.33936 0.33961 0.34127 Eigenvalues --- 0.34166 0.34362 0.34539 0.34552 0.34559 Eigenvalues --- 0.34568 0.34584 0.34613 0.34628 0.34649 Eigenvalues --- 0.34662 0.34687 0.34716 0.34746 0.36718 Eigenvalues --- 0.38406 0.38843 0.38971 0.39480 0.39617 Eigenvalues --- 0.39731 0.39956 0.41590 0.42340 0.42368 Eigenvalues --- 0.42431 0.43170 0.44373 0.44404 0.44465 Eigenvalues --- 0.44566 0.44596 0.44680 0.44742 0.45739 Eigenvalues --- 0.45775 0.45892 0.45921 0.48511 0.71606 Eigenvalues --- 2.64124 RFO step: Lambda=-1.31304304D-03 EMin= 1.47750934D-03 Quartic linear search produced a step of 1.12614. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.10771251 RMS(Int)= 0.00149542 Iteration 2 RMS(Cart)= 0.00368914 RMS(Int)= 0.00006206 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00006203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006203 ITry= 1 IFail=0 DXMaxC= 4.89D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90848 -0.00015 -0.00013 -0.00207 -0.00220 4.90628 R2 4.64475 -0.00033 0.00019 -0.00683 -0.00664 4.63810 R3 3.55524 0.00028 0.00019 0.00011 0.00030 3.55553 R4 3.54103 0.00037 0.00024 0.00161 0.00185 3.54289 R5 2.69221 0.00054 -0.00028 -0.00004 -0.00032 2.69189 R6 2.68628 0.00074 -0.00009 0.00008 -0.00001 2.68627 R7 2.64620 0.00007 -0.00044 -0.00174 -0.00218 2.64402 R8 2.88128 0.00028 -0.00029 0.00032 0.00003 2.88131 R9 2.05522 -0.00004 -0.00023 -0.00114 -0.00138 2.05384 R10 2.63302 -0.00007 -0.00047 -0.00204 -0.00251 2.63051 R11 2.05821 -0.00002 -0.00024 -0.00112 -0.00135 2.05686 R12 2.62858 -0.00005 -0.00046 -0.00202 -0.00248 2.62610 R13 2.05765 -0.00002 -0.00024 -0.00110 -0.00134 2.05632 R14 2.65112 0.00008 -0.00041 -0.00175 -0.00216 2.64896 R15 2.88239 0.00016 -0.00020 -0.00085 -0.00105 2.88134 R16 2.07184 -0.00018 -0.00031 -0.00156 -0.00187 2.06997 R17 2.91494 -0.00011 -0.00027 -0.00143 -0.00169 2.91325 R18 2.90765 -0.00007 -0.00024 -0.00131 -0.00155 2.90610 R19 2.07671 -0.00013 -0.00030 -0.00165 -0.00195 2.07476 R20 2.07640 -0.00019 -0.00033 -0.00184 -0.00218 2.07422 R21 2.07657 -0.00016 -0.00031 -0.00182 -0.00213 2.07445 R22 2.07473 -0.00017 -0.00032 -0.00182 -0.00213 2.07260 R23 2.07615 -0.00014 -0.00030 -0.00167 -0.00197 2.07418 R24 2.07644 -0.00015 -0.00030 -0.00169 -0.00199 2.07444 R25 2.05974 -0.00043 -0.00041 -0.00277 -0.00318 2.05656 R26 2.91193 -0.00001 -0.00020 -0.00094 -0.00114 2.91080 R27 2.91525 -0.00004 -0.00021 -0.00104 -0.00125 2.91400 R28 2.07718 -0.00014 -0.00030 -0.00171 -0.00201 2.07517 R29 2.07656 -0.00016 -0.00031 -0.00175 -0.00206 2.07449 R30 2.06953 -0.00020 -0.00033 -0.00151 -0.00185 2.06768 R31 2.07565 -0.00016 -0.00032 -0.00182 -0.00214 2.07351 R32 2.07733 -0.00017 -0.00031 -0.00178 -0.00210 2.07523 R33 2.07466 -0.00015 -0.00031 -0.00172 -0.00203 2.07263 R34 2.68568 0.00061 -0.00012 0.00037 0.00024 2.68592 R35 2.69333 0.00073 -0.00023 -0.00020 -0.00043 2.69289 R36 2.64989 0.00011 -0.00039 -0.00151 -0.00191 2.64798 R37 2.87148 0.00039 -0.00026 0.00036 0.00010 2.87158 R38 2.05549 -0.00007 -0.00024 -0.00126 -0.00150 2.05399 R39 2.62906 0.00002 -0.00044 -0.00186 -0.00230 2.62676 R40 2.05782 -0.00002 -0.00024 -0.00113 -0.00137 2.05646 R41 2.62859 -0.00009 -0.00050 -0.00226 -0.00276 2.62583 R42 2.05705 -0.00002 -0.00023 -0.00110 -0.00134 2.05571 R43 2.64748 0.00009 -0.00044 -0.00180 -0.00224 2.64524 R44 2.88774 0.00019 -0.00023 -0.00090 -0.00113 2.88661 R45 2.08102 -0.00029 -0.00035 -0.00211 -0.00246 2.07855 R46 2.90265 0.00006 -0.00031 -0.00051 -0.00082 2.90183 R47 2.90868 -0.00005 -0.00024 -0.00119 -0.00143 2.90725 R48 2.07635 -0.00013 -0.00031 -0.00168 -0.00199 2.07436 R49 2.07212 0.00000 -0.00030 -0.00122 -0.00152 2.07060 R50 2.07215 -0.00014 -0.00033 -0.00174 -0.00207 2.07008 R51 2.07381 -0.00016 -0.00032 -0.00182 -0.00214 2.07167 R52 2.07560 -0.00018 -0.00033 -0.00187 -0.00220 2.07341 R53 2.07508 -0.00018 -0.00031 -0.00185 -0.00216 2.07292 R54 2.06532 -0.00016 -0.00026 -0.00156 -0.00182 2.06350 R55 2.91199 -0.00005 -0.00022 -0.00124 -0.00147 2.91052 R56 2.91421 -0.00006 -0.00023 -0.00121 -0.00144 2.91277 R57 2.07754 -0.00014 -0.00030 -0.00168 -0.00199 2.07556 R58 2.07677 -0.00016 -0.00031 -0.00175 -0.00207 2.07470 R59 2.07039 -0.00021 -0.00031 -0.00163 -0.00193 2.06846 R60 2.07501 -0.00016 -0.00031 -0.00179 -0.00210 2.07291 R61 2.07698 -0.00017 -0.00031 -0.00176 -0.00207 2.07491 R62 2.07577 -0.00015 -0.00030 -0.00172 -0.00203 2.07374 R63 3.48271 0.00084 0.00000 0.00303 0.00303 3.48574 R64 3.49550 0.00028 0.00028 -0.00052 -0.00024 3.49526 R65 2.68701 0.00077 -0.00030 0.00005 -0.00024 2.68676 R66 2.69059 0.00080 -0.00029 0.00044 0.00015 2.69074 R67 2.64483 0.00006 -0.00042 -0.00184 -0.00226 2.64257 R68 2.87663 -0.00012 -0.00034 -0.00181 -0.00215 2.87448 R69 2.05707 0.00001 -0.00022 -0.00099 -0.00121 2.05586 R70 2.63215 -0.00013 -0.00042 -0.00225 -0.00268 2.62948 R71 2.05803 -0.00002 -0.00023 -0.00110 -0.00133 2.05670 R72 2.63024 -0.00014 -0.00044 -0.00225 -0.00269 2.62755 R73 2.05662 -0.00003 -0.00023 -0.00111 -0.00134 2.05528 R74 2.64935 0.00011 -0.00041 -0.00159 -0.00200 2.64735 R75 2.88426 0.00022 -0.00020 -0.00051 -0.00071 2.88355 R76 2.06883 -0.00035 -0.00030 -0.00209 -0.00239 2.06644 R77 2.91170 -0.00014 -0.00025 -0.00155 -0.00180 2.90990 R78 2.91074 -0.00007 -0.00025 -0.00132 -0.00157 2.90918 R79 2.07753 -0.00015 -0.00031 -0.00170 -0.00201 2.07552 R80 2.07615 -0.00018 -0.00031 -0.00181 -0.00213 2.07402 R81 2.07018 -0.00027 -0.00032 -0.00198 -0.00231 2.06788 R82 2.07475 -0.00015 -0.00030 -0.00170 -0.00200 2.07275 R83 2.07679 -0.00016 -0.00030 -0.00171 -0.00201 2.07478 R84 2.07595 -0.00020 -0.00033 -0.00186 -0.00219 2.07376 R85 2.06910 -0.00013 -0.00027 -0.00168 -0.00195 2.06715 R86 2.91499 0.00003 -0.00017 -0.00084 -0.00101 2.91397 R87 2.91270 -0.00001 -0.00024 -0.00105 -0.00128 2.91142 R88 2.07149 -0.00022 -0.00039 -0.00205 -0.00244 2.06905 R89 2.07646 -0.00015 -0.00031 -0.00173 -0.00204 2.07443 R90 2.07546 -0.00019 -0.00032 -0.00181 -0.00213 2.07333 R91 2.07631 -0.00011 -0.00030 -0.00158 -0.00188 2.07443 R92 2.07825 -0.00017 -0.00031 -0.00177 -0.00208 2.07617 R93 2.07471 -0.00025 -0.00032 -0.00205 -0.00237 2.07234 R94 2.68910 0.00090 0.00006 0.00022 0.00031 2.68941 R95 2.69203 0.00037 -0.00020 -0.00117 -0.00134 2.69069 R96 2.64858 0.00019 -0.00039 -0.00146 -0.00185 2.64673 R97 2.88447 0.00054 -0.00022 0.00115 0.00093 2.88540 R98 2.05625 -0.00004 -0.00023 -0.00115 -0.00138 2.05487 R99 2.62857 -0.00008 -0.00053 -0.00188 -0.00244 2.62613 R100 2.05782 -0.00002 -0.00024 -0.00111 -0.00134 2.05648 R101 2.62942 -0.00009 -0.00055 -0.00188 -0.00245 2.62697 R102 2.05627 -0.00003 -0.00024 -0.00112 -0.00135 2.05492 R103 2.64694 0.00002 -0.00046 -0.00186 -0.00232 2.64463 R104 2.87958 0.00017 -0.00030 -0.00063 -0.00093 2.87866 R105 2.06939 -0.00013 -0.00026 -0.00140 -0.00167 2.06772 R106 2.91701 0.00014 -0.00017 -0.00043 -0.00060 2.91641 R107 2.91601 -0.00001 -0.00030 -0.00102 -0.00132 2.91469 R108 2.07092 -0.00046 -0.00041 -0.00280 -0.00321 2.06771 R109 2.07574 -0.00020 -0.00034 -0.00185 -0.00219 2.07355 R110 2.07624 -0.00014 -0.00029 -0.00167 -0.00196 2.07428 R111 2.07377 -0.00016 -0.00035 -0.00169 -0.00204 2.07173 R112 2.07112 -0.00018 -0.00037 -0.00165 -0.00202 2.06910 R113 2.07596 -0.00018 -0.00029 -0.00182 -0.00211 2.07385 R114 2.06476 -0.00010 -0.00031 -0.00141 -0.00172 2.06304 R115 2.91385 0.00003 -0.00017 -0.00082 -0.00099 2.91286 R116 2.91605 -0.00001 -0.00022 -0.00106 -0.00128 2.91477 R117 2.07721 -0.00014 -0.00031 -0.00170 -0.00201 2.07520 R118 2.07602 -0.00019 -0.00033 -0.00187 -0.00220 2.07382 R119 2.06739 -0.00021 -0.00032 -0.00186 -0.00218 2.06521 R120 2.06993 -0.00007 -0.00030 -0.00132 -0.00163 2.06831 R121 2.07660 -0.00016 -0.00030 -0.00174 -0.00205 2.07456 R122 2.07525 -0.00016 -0.00032 -0.00177 -0.00209 2.07317 A1 1.68352 -0.00081 0.00165 -0.00696 -0.00531 1.67820 A2 1.62166 -0.00027 0.00015 0.01007 0.01006 1.63172 A3 2.07061 0.00035 0.00155 0.00779 0.00918 2.07979 A4 1.77056 0.00138 0.00086 0.01377 0.01452 1.78508 A5 2.05137 -0.00074 -0.00049 -0.00438 -0.00487 2.04649 A6 2.15020 0.00101 0.00076 0.00537 0.00613 2.15633 A7 2.08149 -0.00027 -0.00026 -0.00101 -0.00127 2.08022 A8 2.08459 0.00006 0.00018 0.00038 0.00056 2.08515 A9 2.12024 0.00017 -0.00005 0.00089 0.00083 2.12107 A10 2.07790 -0.00023 -0.00014 -0.00142 -0.00156 2.07634 A11 2.08610 0.00001 0.00003 0.00027 0.00030 2.08640 A12 2.11499 0.00009 0.00000 0.00028 0.00028 2.11528 A13 2.08201 -0.00011 -0.00003 -0.00053 -0.00056 2.08145 A14 2.09876 0.00000 0.00003 0.00016 0.00019 2.09894 A15 2.08438 0.00000 -0.00006 -0.00028 -0.00034 2.08404 A16 2.10001 0.00000 0.00003 0.00013 0.00016 2.10017 A17 2.08779 -0.00014 -0.00010 -0.00077 -0.00087 2.08692 A18 2.12010 0.00021 0.00015 0.00098 0.00113 2.12123 A19 2.07524 -0.00007 -0.00005 -0.00018 -0.00024 2.07501 A20 2.07948 -0.00010 -0.00002 -0.00031 -0.00033 2.07914 A21 2.16490 0.00067 0.00053 0.00281 0.00334 2.16824 A22 2.03879 -0.00057 -0.00051 -0.00247 -0.00299 2.03580 A23 1.87375 -0.00008 -0.00035 -0.00154 -0.00188 1.87186 A24 1.92130 0.00009 0.00012 0.00127 0.00139 1.92269 A25 2.00011 0.00004 0.00007 0.00078 0.00085 2.00095 A26 1.86293 -0.00004 -0.00005 -0.00192 -0.00196 1.86097 A27 1.86980 0.00005 0.00012 0.00064 0.00077 1.87057 A28 1.92935 -0.00006 0.00006 0.00044 0.00051 1.92985 A29 1.92789 0.00000 -0.00004 -0.00010 -0.00014 1.92775 A30 1.92955 0.00000 -0.00003 -0.00021 -0.00024 1.92931 A31 1.93675 0.00003 0.00003 0.00033 0.00036 1.93711 A32 1.89545 -0.00001 -0.00001 -0.00013 -0.00014 1.89531 A33 1.88721 0.00000 0.00005 0.00036 0.00041 1.88761 A34 1.88562 -0.00003 0.00000 -0.00024 -0.00024 1.88537 A35 1.93980 0.00001 0.00002 0.00010 0.00012 1.93992 A36 1.90881 0.00008 0.00008 0.00083 0.00091 1.90972 A37 1.95430 -0.00006 -0.00010 -0.00082 -0.00092 1.95338 A38 1.89462 -0.00003 -0.00001 0.00001 0.00000 1.89462 A39 1.88994 0.00001 0.00000 -0.00004 -0.00004 1.88990 A40 1.87432 -0.00002 0.00001 -0.00006 -0.00006 1.87426 A41 1.89392 -0.00006 -0.00003 -0.00101 -0.00104 1.89289 A42 1.94573 0.00009 -0.00001 -0.00056 -0.00057 1.94515 A43 1.95021 0.00001 -0.00004 0.00029 0.00025 1.95046 A44 1.86737 0.00005 0.00022 0.00053 0.00075 1.86812 A45 1.86592 0.00004 0.00010 0.00152 0.00162 1.86754 A46 1.93645 -0.00013 -0.00022 -0.00067 -0.00090 1.93556 A47 1.92755 -0.00007 -0.00018 -0.00092 -0.00109 1.92646 A48 1.92260 0.00004 0.00006 0.00063 0.00069 1.92329 A49 1.93375 0.00013 0.00019 0.00090 0.00109 1.93484 A50 1.88933 0.00000 -0.00001 -0.00017 -0.00019 1.88915 A51 1.89866 -0.00004 -0.00005 -0.00026 -0.00030 1.89836 A52 1.89090 -0.00007 -0.00002 -0.00020 -0.00022 1.89068 A53 1.93797 0.00000 0.00002 0.00014 0.00015 1.93813 A54 1.91691 0.00007 0.00007 0.00080 0.00088 1.91779 A55 1.94340 -0.00008 -0.00013 -0.00123 -0.00136 1.94204 A56 1.89316 -0.00001 0.00001 0.00022 0.00023 1.89339 A57 1.88673 0.00002 0.00002 0.00000 0.00001 1.88675 A58 1.88405 0.00000 0.00001 0.00010 0.00011 1.88416 A59 2.19603 0.00000 0.00079 0.00230 0.00308 2.19911 A60 2.01152 0.00022 -0.00055 -0.00131 -0.00187 2.00964 A61 2.07530 -0.00022 -0.00026 -0.00123 -0.00151 2.07379 A62 2.08497 -0.00006 -0.00001 -0.00040 -0.00042 2.08455 A63 2.15218 0.00010 0.00042 0.00151 0.00193 2.15411 A64 2.04573 -0.00005 -0.00041 -0.00129 -0.00171 2.04402 A65 2.07887 0.00003 -0.00001 0.00049 0.00048 2.07935 A66 2.12113 0.00014 0.00012 0.00075 0.00088 2.12201 A67 2.08313 -0.00017 -0.00012 -0.00123 -0.00134 2.08179 A68 2.10089 -0.00003 0.00003 0.00009 0.00012 2.10101 A69 2.07855 0.00006 -0.00004 -0.00011 -0.00016 2.07839 A70 2.10372 -0.00003 0.00001 0.00000 0.00001 2.10373 A71 2.09001 -0.00012 -0.00004 -0.00057 -0.00060 2.08941 A72 2.12101 0.00012 0.00001 0.00013 0.00013 2.12114 A73 2.07212 0.00001 0.00003 0.00043 0.00046 2.07258 A74 2.08430 -0.00004 0.00016 0.00045 0.00060 2.08490 A75 2.16158 0.00039 -0.00001 0.00030 0.00029 2.16188 A76 2.03730 -0.00036 -0.00014 -0.00076 -0.00090 2.03641 A77 1.87291 -0.00016 -0.00017 -0.00302 -0.00320 1.86971 A78 1.93146 0.00017 -0.00004 0.00003 -0.00001 1.93145 A79 2.00057 0.00001 -0.00005 0.00060 0.00055 2.00112 A80 1.86489 0.00000 0.00020 0.00115 0.00135 1.86624 A81 1.84328 0.00006 0.00016 0.00111 0.00126 1.84454 A82 1.94214 -0.00009 -0.00006 0.00010 0.00004 1.94218 A83 1.91615 -0.00001 -0.00010 -0.00056 -0.00066 1.91550 A84 1.93341 0.00002 0.00008 0.00116 0.00124 1.93464 A85 1.94001 0.00001 -0.00001 -0.00023 -0.00023 1.93978 A86 1.89227 0.00002 0.00002 0.00025 0.00027 1.89255 A87 1.89393 -0.00001 -0.00002 -0.00053 -0.00055 1.89337 A88 1.88687 -0.00004 0.00003 -0.00011 -0.00008 1.88679 A89 1.93783 0.00002 0.00004 0.00027 0.00030 1.93814 A90 1.90814 0.00015 0.00014 0.00142 0.00156 1.90970 A91 1.95155 -0.00012 -0.00018 -0.00152 -0.00170 1.94985 A92 1.89706 -0.00006 -0.00002 -0.00015 -0.00017 1.89689 A93 1.89058 0.00003 0.00001 0.00005 0.00006 1.89064 A94 1.87694 -0.00002 0.00002 -0.00007 -0.00005 1.87689 A95 1.89350 -0.00016 -0.00033 -0.00416 -0.00449 1.88900 A96 1.94465 0.00010 0.00010 0.00048 0.00058 1.94524 A97 1.94785 0.00011 0.00004 0.00127 0.00131 1.94917 A98 1.87630 0.00014 0.00023 0.00203 0.00226 1.87855 A99 1.85491 0.00001 0.00003 0.00036 0.00039 1.85530 A100 1.94227 -0.00020 -0.00008 -0.00009 -0.00017 1.94210 A101 1.92953 -0.00009 -0.00010 -0.00085 -0.00095 1.92858 A102 1.92165 0.00005 0.00005 0.00058 0.00063 1.92228 A103 1.93453 0.00013 0.00009 0.00066 0.00075 1.93528 A104 1.88764 0.00000 -0.00001 -0.00013 -0.00014 1.88751 A105 1.89762 -0.00003 0.00000 -0.00013 -0.00013 1.89749 A106 1.89175 -0.00007 -0.00004 -0.00015 -0.00019 1.89156 A107 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-1.06093 0.00001 0.00022 0.00886 0.00907 -1.05186 D157 -2.13577 0.00038 -0.00285 -0.01311 -0.01605 -2.15182 D158 1.01710 0.00036 -0.00492 -0.02950 -0.03453 0.98257 D159 1.06963 0.00057 -0.00090 0.04566 0.04488 1.11451 D160 -2.06068 0.00055 -0.00296 0.02927 0.02640 -2.03428 D161 1.04583 -0.00013 0.00332 0.02423 0.02748 1.07332 D162 -2.19489 0.00027 0.00283 0.06100 0.06380 -2.13110 D163 -2.18791 -0.00033 0.00033 -0.06004 -0.05968 -2.24759 D164 0.85455 0.00006 -0.00016 -0.02327 -0.02337 0.83119 D165 -3.10899 -0.00002 -0.00122 -0.00915 -0.01036 -3.11935 D166 0.02002 0.00009 -0.00077 0.00214 0.00139 0.02141 D167 0.02155 0.00000 0.00081 0.00694 0.00773 0.02928 D168 -3.13263 0.00012 0.00126 0.01823 0.01948 -3.11315 D169 3.13419 -0.00001 0.00138 0.00842 0.00980 -3.13919 D170 -0.00068 0.00006 -0.00019 -0.00164 -0.00184 -0.00252 D171 0.00401 -0.00004 -0.00071 -0.00817 -0.00887 -0.00486 D172 -3.13087 0.00004 -0.00228 -0.01823 -0.02051 3.13180 D173 3.12487 0.00004 0.00000 0.00233 0.00233 3.12720 D174 -0.02776 0.00002 -0.00030 -0.00079 -0.00109 -0.02885 D175 -0.00469 -0.00007 -0.00043 -0.00848 -0.00890 -0.01359 D176 3.12586 -0.00009 -0.00073 -0.01160 -0.01232 3.11354 D177 0.17014 0.00001 -0.00025 -0.00661 -0.00686 0.16328 D178 -1.88238 -0.00015 -0.00043 -0.00885 -0.00927 -1.89165 D179 2.21305 -0.00008 -0.00061 -0.01107 -0.01168 2.20137 D180 -2.98391 0.00013 0.00019 0.00458 0.00476 -2.97914 D181 1.24676 -0.00004 0.00001 0.00234 0.00235 1.24911 D182 -0.94100 0.00004 -0.00017 0.00012 -0.00005 -0.94105 D183 -3.13150 -0.00002 0.00016 0.00023 0.00039 -3.13111 D184 0.00780 -0.00002 -0.00030 -0.00411 -0.00441 0.00339 D185 -0.00104 -0.00004 -0.00014 -0.00291 -0.00305 -0.00408 D186 3.13826 -0.00004 -0.00061 -0.00724 -0.00785 3.13042 D187 -3.13864 0.00000 0.00075 0.00647 0.00722 -3.13142 D188 0.01897 -0.00001 0.00040 0.00279 0.00318 0.02215 D189 0.00066 0.00000 0.00028 0.00214 0.00242 0.00308 D190 -3.12492 -0.00001 -0.00007 -0.00155 -0.00161 -3.12653 D191 -0.02456 0.00004 0.00011 0.00334 0.00346 -0.02110 D192 3.11079 -0.00003 0.00157 0.01270 0.01427 3.12506 D193 3.13297 0.00003 -0.00024 -0.00031 -0.00055 3.13242 D194 -0.01487 -0.00004 0.00122 0.00905 0.01026 -0.00461 D195 0.15369 -0.00004 0.00207 0.02485 0.02692 0.18061 D196 2.21128 -0.00003 0.00234 0.02510 0.02744 2.23873 D197 -1.90154 -0.00019 0.00229 0.02365 0.02593 -1.87561 D198 -2.98129 0.00003 0.00053 0.01493 0.01546 -2.96583 D199 -0.92369 0.00004 0.00080 0.01518 0.01598 -0.90771 D200 1.24667 -0.00011 0.00074 0.01373 0.01447 1.26114 D201 -1.08480 -0.00005 0.00005 0.00930 0.00935 -1.07546 D202 3.11219 -0.00003 0.00008 0.00965 0.00973 3.12192 D203 1.01870 -0.00008 -0.00002 0.00854 0.00852 1.02721 D204 -3.13397 0.00004 0.00037 0.01246 0.01282 -3.12115 D205 1.06302 0.00005 0.00040 0.01281 0.01321 1.07623 D206 -1.03047 0.00001 0.00030 0.01170 0.01199 -1.01847 D207 1.11302 0.00006 0.00028 0.01180 0.01209 1.12511 D208 -0.97317 0.00008 0.00032 0.01215 0.01247 -0.96070 D209 -3.06666 0.00003 0.00021 0.01104 0.01126 -3.05540 D210 -0.95931 0.00010 0.00028 0.00140 0.00168 -0.95763 D211 -3.05416 0.00009 0.00023 0.00089 0.00112 -3.05304 D212 1.14678 0.00010 0.00024 0.00096 0.00120 1.14798 D213 1.08940 -0.00010 -0.00031 -0.00535 -0.00565 1.08375 D214 -1.00545 -0.00012 -0.00036 -0.00586 -0.00622 -1.01166 D215 -3.08769 -0.00011 -0.00035 -0.00579 -0.00614 -3.09382 D216 3.13491 0.00001 0.00004 -0.00161 -0.00157 3.13334 D217 1.04006 0.00000 -0.00001 -0.00212 -0.00213 1.03794 D218 -1.04218 0.00000 0.00000 -0.00205 -0.00205 -1.04422 D219 -0.95173 -0.00001 -0.00039 -0.01793 -0.01832 -0.97005 D220 -3.04521 -0.00003 -0.00047 -0.01871 -0.01918 -3.06439 D221 1.15732 -0.00003 -0.00043 -0.01860 -0.01903 1.13829 D222 1.11598 -0.00006 -0.00048 -0.01995 -0.02042 1.09555 D223 -0.97750 -0.00009 -0.00056 -0.02072 -0.02128 -0.99879 D224 -3.05817 -0.00008 -0.00052 -0.02062 -0.02113 -3.07930 D225 -3.13053 0.00007 -0.00030 -0.01655 -0.01685 3.13580 D226 1.05917 0.00004 -0.00038 -0.01732 -0.01771 1.04147 D227 -1.02149 0.00004 -0.00034 -0.01722 -0.01756 -1.03904 D228 -1.10464 -0.00005 -0.00038 -0.01297 -0.01335 -1.11798 D229 3.08887 -0.00002 -0.00037 -0.01233 -0.01270 3.07616 D230 0.98944 -0.00009 -0.00047 -0.01403 -0.01450 0.97494 D231 3.11977 -0.00001 0.00007 -0.01082 -0.01074 3.10903 D232 1.03009 0.00003 0.00009 -0.01018 -0.01009 1.01999 D233 -1.06934 -0.00004 -0.00001 -0.01188 -0.01189 -1.08123 D234 1.09019 0.00001 -0.00023 -0.01317 -0.01340 1.07679 D235 -0.99949 0.00004 -0.00022 -0.01254 -0.01275 -1.01225 D236 -3.09892 -0.00003 -0.00032 -0.01424 -0.01455 -3.11347 D237 2.98583 0.00026 -0.00037 0.02738 0.02704 3.01287 D238 -0.14558 0.00016 -0.00037 0.01522 0.01488 -0.13070 D239 -0.05670 -0.00012 0.00013 -0.00938 -0.00925 -0.06595 D240 3.09508 -0.00021 0.00013 -0.02153 -0.02141 3.07367 D241 -2.97820 -0.00033 -0.00001 -0.02879 -0.02875 -3.00696 D242 0.15546 -0.00023 -0.00036 -0.02347 -0.02379 0.13167 D243 0.06494 0.00013 -0.00042 0.00792 0.00749 0.07243 D244 -3.08458 0.00022 -0.00077 0.01324 0.01245 -3.07213 D245 -3.12345 0.00002 0.00003 0.00049 0.00053 -3.12292 D246 0.01023 0.00003 0.00019 0.00347 0.00367 0.01390 D247 0.00876 0.00012 0.00003 0.01171 0.01173 0.02049 D248 -3.14075 0.00013 0.00019 0.01468 0.01487 -3.12588 D249 -0.05363 0.00013 -0.00177 0.01684 0.01508 -0.03855 D250 2.02727 0.00040 -0.00116 0.02226 0.02111 2.04838 D251 -2.11504 0.00014 -0.00227 0.01856 0.01630 -2.09874 D252 3.09796 0.00003 -0.00177 0.00491 0.00314 3.10111 D253 -1.10432 0.00030 -0.00115 0.01033 0.00917 -1.09515 D254 1.03655 0.00005 -0.00227 0.00663 0.00436 1.04091 D255 -3.12678 0.00000 -0.00007 -0.00094 -0.00101 -3.12780 D256 0.02799 0.00007 -0.00018 0.00398 0.00380 0.03179 D257 0.00682 0.00001 0.00009 0.00207 0.00216 0.00898 D258 -3.12159 0.00008 -0.00001 0.00699 0.00697 -3.11463 D259 3.11734 -0.00009 0.00024 -0.00552 -0.00527 3.11206 D260 -0.01941 -0.00007 -0.00014 -0.00555 -0.00570 -0.02511 D261 -0.01107 -0.00003 0.00013 -0.00060 -0.00046 -0.01153 D262 3.13537 0.00000 -0.00025 -0.00063 -0.00089 3.13448 D263 -0.02691 -0.00004 0.00043 -0.00041 0.00003 -0.02688 D264 3.12207 -0.00013 0.00075 -0.00537 -0.00460 3.11747 D265 3.11948 -0.00001 0.00005 -0.00044 -0.00039 3.11909 D266 -0.01472 -0.00010 0.00038 -0.00540 -0.00502 -0.01974 D267 0.16235 -0.00006 -0.00109 -0.05817 -0.05926 0.10309 D268 -1.91333 -0.00018 -0.00137 -0.06113 -0.06249 -1.97582 D269 2.21527 -0.00019 -0.00120 -0.06171 -0.06291 2.15235 D270 -2.98704 0.00004 -0.00143 -0.05295 -0.05438 -3.04142 D271 1.22048 -0.00008 -0.00171 -0.05590 -0.05762 1.16286 D272 -0.93411 -0.00009 -0.00155 -0.05649 -0.05804 -0.99215 D273 -1.00469 -0.00006 -0.00091 -0.01664 -0.01755 -1.02224 D274 -3.10594 -0.00011 -0.00102 -0.01784 -0.01886 -3.12481 D275 1.09867 -0.00004 -0.00092 -0.01646 -0.01738 1.08129 D276 1.08426 0.00008 -0.00026 -0.01296 -0.01322 1.07104 D277 -1.01700 0.00003 -0.00037 -0.01416 -0.01453 -1.03153 D278 -3.09557 0.00009 -0.00028 -0.01278 -0.01305 -3.10862 D279 3.12685 -0.00002 0.00017 -0.01410 -0.01393 3.11292 D280 1.02559 -0.00007 0.00006 -0.01531 -0.01525 1.01034 D281 -1.05298 -0.00001 0.00015 -0.01392 -0.01377 -1.06675 D282 3.13974 -0.00005 0.00119 0.02230 0.02348 -3.11997 D283 1.05267 -0.00005 0.00097 0.02210 0.02307 1.07574 D284 -1.06445 -0.00005 0.00107 0.02235 0.02341 -1.04104 D285 1.06408 0.00004 0.00072 0.02307 0.02379 1.08787 D286 -1.02298 0.00003 0.00051 0.02287 0.02338 -0.99960 D287 -3.14011 0.00003 0.00061 0.02312 0.02373 -3.11638 D288 -0.98472 0.00006 0.00036 0.02144 0.02181 -0.96291 D289 -3.07179 0.00006 0.00015 0.02125 0.02140 -3.05039 D290 1.09428 0.00006 0.00025 0.02149 0.02174 1.11602 D291 -1.10625 0.00000 0.00055 0.02340 0.02395 -1.08230 D292 3.09901 0.00003 0.00065 0.02430 0.02495 3.12396 D293 0.99573 -0.00001 0.00050 0.02293 0.02343 1.01915 D294 3.10674 -0.00002 0.00054 0.02283 0.02337 3.13011 D295 1.02881 0.00001 0.00064 0.02373 0.02437 1.05319 D296 -1.07447 -0.00004 0.00049 0.02236 0.02285 -1.05162 D297 1.06804 0.00006 0.00045 0.02384 0.02430 1.09234 D298 -1.00988 0.00009 0.00056 0.02474 0.02530 -0.98458 D299 -3.11317 0.00005 0.00041 0.02337 0.02378 -3.08939 D300 -0.90260 0.00000 0.00002 -0.00285 -0.00283 -0.90543 D301 -3.00094 0.00000 -0.00002 -0.00271 -0.00272 -3.00367 D302 1.20698 -0.00001 0.00000 -0.00301 -0.00301 1.20397 D303 1.15910 -0.00006 -0.00013 -0.00542 -0.00554 1.15356 D304 -0.93924 -0.00005 -0.00016 -0.00528 -0.00544 -0.94468 D305 -3.01451 -0.00006 -0.00015 -0.00558 -0.00573 -3.02023 D306 -3.07052 0.00003 0.00022 -0.00297 -0.00276 -3.07328 D307 1.11433 0.00004 0.00018 -0.00284 -0.00265 1.11167 D308 -0.96094 0.00003 0.00020 -0.00313 -0.00294 -0.96388 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.488862 0.001800 NO RMS Displacement 0.108375 0.001200 NO Predicted change in Energy=-4.040448D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 12:55:19 2013, MaxMem= 2147483648 cpu: 15.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.15D-02 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 50 0 0.084734 -0.542863 -1.528923 2 15 0 1.846820 0.365297 0.147687 3 6 0 3.198685 0.476929 -1.156178 4 6 0 3.556883 1.777114 -1.614840 5 6 0 4.597986 1.918489 -2.538830 6 1 0 4.873343 2.910090 -2.888312 7 6 0 5.298954 0.812045 -3.010118 8 1 0 6.119677 0.941426 -3.713240 9 6 0 4.934509 -0.459179 -2.583084 10 1 0 5.470944 -1.327084 -2.961321 11 6 0 3.881546 -0.655041 -1.678722 12 6 0 2.799104 3.019717 -1.160420 13 1 0 2.402833 2.811061 -0.160773 14 6 0 1.582414 3.264206 -2.075019 15 1 0 1.906237 3.406541 -3.114395 16 1 0 1.032867 4.158511 -1.754071 17 1 0 0.891053 2.412018 -2.045857 18 6 0 3.657932 4.290810 -1.052272 19 1 0 4.551293 4.113957 -0.441095 20 1 0 3.068585 5.090847 -0.586056 21 1 0 3.980578 4.652429 -2.037250 22 6 0 3.547120 -2.099009 -1.321031 23 1 0 2.679152 -2.099126 -0.664526 24 6 0 4.698331 -2.768705 -0.547189 25 1 0 5.611378 -2.783451 -1.157124 26 1 0 4.434997 -3.804816 -0.297714 27 1 0 4.905571 -2.232650 0.383886 28 6 0 3.169443 -2.923865 -2.567951 29 1 0 2.347348 -2.450525 -3.119378 30 1 0 2.852360 -3.931351 -2.267282 31 1 0 4.022200 -3.027248 -3.249902 32 6 0 2.600365 -0.804533 1.404109 33 6 0 2.117690 -2.100062 1.733962 34 6 0 2.785514 -2.856927 2.705907 35 1 0 2.410262 -3.845691 2.956783 36 6 0 3.921641 -2.377983 3.347768 37 1 0 4.435510 -2.989841 4.086560 38 6 0 4.382976 -1.103269 3.042706 39 1 0 5.263821 -0.713318 3.548116 40 6 0 3.731930 -0.294286 2.104023 41 6 0 0.871124 -2.711178 1.116130 42 1 0 0.725571 -2.230418 0.137604 43 6 0 -0.368218 -2.386378 1.962624 44 1 0 -0.256470 -2.819195 2.965188 45 1 0 -1.272916 -2.801705 1.504786 46 1 0 -0.504388 -1.304243 2.064750 47 6 0 0.970856 -4.219101 0.827942 48 1 0 1.880803 -4.452608 0.262875 49 1 0 0.100703 -4.536388 0.239718 50 1 0 0.977948 -4.809452 1.752451 51 6 0 4.302002 1.107194 1.893764 52 1 0 3.619156 1.660029 1.245333 53 6 0 5.673158 1.058458 1.193963 54 1 0 6.396128 0.499148 1.802922 55 1 0 6.060953 2.075581 1.051043 56 1 0 5.593965 0.578366 0.213479 57 6 0 4.376678 1.895796 3.216020 58 1 0 3.393733 1.937505 3.701150 59 1 0 4.713432 2.922137 3.018989 60 1 0 5.084956 1.437280 3.917691 61 15 0 -1.884506 0.240723 -0.291157 62 6 0 -3.458049 -0.336030 -1.061728 63 6 0 -4.423523 0.633957 -1.446985 64 6 0 -5.633031 0.212114 -2.007907 65 1 0 -6.373606 0.958090 -2.288319 66 6 0 -5.893928 -1.137039 -2.226718 67 1 0 -6.836167 -1.449110 -2.673174 68 6 0 -4.937185 -2.083831 -1.878087 69 1 0 -5.138003 -3.137448 -2.058230 70 6 0 -3.721863 -1.717250 -1.285486 71 6 0 -4.198133 2.128248 -1.273582 72 1 0 -3.152011 2.262919 -0.985036 73 6 0 -5.077454 2.702560 -0.147481 74 1 0 -6.140903 2.568956 -0.387337 75 1 0 -4.883867 3.776136 -0.026992 76 1 0 -4.869168 2.205755 0.805009 77 6 0 -4.398463 2.905066 -2.587503 78 1 0 -3.764140 2.497913 -3.384337 79 1 0 -4.138741 3.961331 -2.438191 80 1 0 -5.442265 2.861010 -2.923345 81 6 0 -2.758813 -2.845078 -0.926408 82 1 0 -1.955806 -2.417388 -0.319077 83 6 0 -3.422374 -3.952116 -0.082640 84 1 0 -3.877508 -3.540966 0.824335 85 1 0 -2.668747 -4.693875 0.212099 86 1 0 -4.202488 -4.475517 -0.649414 87 6 0 -2.120040 -3.451303 -2.190560 88 1 0 -2.886970 -3.923753 -2.817972 89 1 0 -1.380158 -4.215557 -1.915690 90 1 0 -1.618351 -2.681206 -2.788780 91 6 0 -2.308831 1.058161 1.312841 92 6 0 -1.818185 2.359576 1.614521 93 6 0 -2.287928 3.004491 2.765638 94 1 0 -1.925930 4.005896 2.986010 95 6 0 -3.201820 2.402296 3.622027 96 1 0 -3.560583 2.930550 4.503221 97 6 0 -3.635582 1.109558 3.351570 98 1 0 -4.329323 0.620024 4.030948 99 6 0 -3.195509 0.412432 2.220693 100 6 0 -0.800399 3.124523 0.771696 101 1 0 -0.488955 2.494653 -0.067066 102 6 0 -1.397871 4.428903 0.203024 103 1 0 -2.279914 4.241675 -0.416804 104 1 0 -0.649053 4.945630 -0.410387 105 1 0 -1.691847 5.102567 1.018263 106 6 0 0.459495 3.451362 1.599223 107 1 0 1.168692 4.018973 0.985414 108 1 0 0.953210 2.533957 1.936070 109 1 0 0.205192 4.063348 2.473961 110 6 0 -3.710760 -1.009803 2.041068 111 1 0 -3.200076 -1.445251 1.180010 112 6 0 -5.228776 -1.024894 1.773902 113 1 0 -5.761380 -0.600733 2.635500 114 1 0 -5.580456 -2.054309 1.629166 115 1 0 -5.486389 -0.443896 0.884843 116 6 0 -3.381399 -1.899906 3.256932 117 1 0 -2.317670 -1.851759 3.510099 118 1 0 -3.640480 -2.942992 3.033249 119 1 0 -3.960320 -1.594051 4.137201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0744080 0.0422340 0.0395476 Leave Link 202 at Tue Oct 8 12:55:20 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7930.0721735431 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3380610898 Hartrees. Nuclear repulsion after empirical dispersion term = 7929.7341124533 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 12:55:20 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125789 LenP2D= 260608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.99D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1463 1463 1463 1464 1464 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 12:55:32 2013, MaxMem= 2147483648 cpu: 100.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 12:55:33 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002834 -0.002214 -0.005805 Ang= -0.78 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42421676001 Leave Link 401 at Tue Oct 8 12:56:13 2013, MaxMem= 2147483648 cpu: 314.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.38237659279 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.38237659279 IErMin= 1 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-02 BMatP= 2.09D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 GapD= 0.432 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.63D-04 MaxDP=3.68D-02 OVMax= 2.48D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.63D-04 CP: 1.00D+00 E= -2555.41733385764 Delta-E= -0.034957264850 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41733385764 IErMin= 2 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 2.09D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.818D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.817D-02 0.992D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.03D-05 MaxDP=9.90D-03 DE=-3.50D-02 OVMax= 2.72D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.02D-05 CP: 1.00D+00 9.96D-01 E= -2555.41595858978 Delta-E= 0.001375267859 Rises=F Damp=F DIIS: error= 7.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41733385764 IErMin= 2 ErrMin= 1.84D-04 ErrMax= 7.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 2.01D-04 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: -0.852D-03 0.727D+00 0.274D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: -0.231D-03 0.790D+00 0.210D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=6.80D-03 DE= 1.38D-03 OVMax= 1.92D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 9.97D-01 6.07D-01 E= -2555.41751008502 Delta-E= -0.001551495241 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41751008502 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-05 BMatP= 2.01D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.160D-02 0.450D+00 0.124D+00 0.428D+00 Coeff-En: 0.000D+00 0.215D+00 0.000D+00 0.785D+00 Coeff: -0.160D-02 0.450D+00 0.124D+00 0.428D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=1.88D-03 DE=-1.55D-03 OVMax= 3.54D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 9.98D-01 5.29D-01 1.04D+00 E= -2555.41753012522 Delta-E= -0.000020040199 Rises=F Damp=F DIIS: error= 8.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41753012522 IErMin= 5 ErrMin= 8.29D-05 ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 6.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-03 0.233D+00 0.537D-01 0.327D+00 0.387D+00 Coeff: -0.992D-03 0.233D+00 0.537D-01 0.327D+00 0.387D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=7.19D-04 DE=-2.00D-05 OVMax= 1.89D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2555.41832695205 Delta-E= -0.000796826829 Rises=F Damp=F DIIS: error= 5.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41832695205 IErMin= 1 ErrMin= 5.29D-04 ErrMax= 5.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=7.19D-04 DE=-7.97D-04 OVMax= 2.83D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.36D-04 CP: 9.88D-01 E= -2555.41858949307 Delta-E= -0.000262541022 Rises=F Damp=F DIIS: error= 8.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41858949307 IErMin= 2 ErrMin= 8.62D-05 ErrMax= 8.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 2.96D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-01 0.925D+00 Coeff: 0.754D-01 0.925D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.16D-03 DE=-2.63D-04 OVMax= 7.14D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 9.88D-01 1.00D+00 E= -2555.41840459397 Delta-E= 0.000184899101 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41858949307 IErMin= 2 ErrMin= 8.62D-05 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.86D-05 IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01 Coeff-Com: 0.205D-02 0.750D+00 0.248D+00 Coeff-En: 0.000D+00 0.830D+00 0.170D+00 Coeff: 0.754D-03 0.800D+00 0.199D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=1.68D-03 DE= 1.85D-04 OVMax= 5.12D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 9.88D-01 1.00D+00 3.45D-01 E= -2555.41860254901 Delta-E= -0.000197955040 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41860254901 IErMin= 4 ErrMin= 6.22D-05 ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04 0.555D+00 0.120D+00 0.325D+00 Coeff: 0.110D-04 0.555D+00 0.120D+00 0.325D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.42D-04 DE=-1.98D-04 OVMax= 6.83D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.70D-07 CP: 9.88D-01 1.00D+00 2.20D-01 6.25D-01 E= -2555.41861158173 Delta-E= -0.000009032714 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41861158173 IErMin= 5 ErrMin= 8.09D-06 ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 7.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-03 0.343D+00 0.666D-01 0.244D+00 0.346D+00 Coeff: -0.229D-03 0.343D+00 0.666D-01 0.244D+00 0.346D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=1.08D-04 DE=-9.03D-06 OVMax= 2.06D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 9.88D-01 1.00D+00 2.21D-01 5.98D-01 4.74D-01 E= -2555.41861179049 Delta-E= -0.000000208764 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41861179049 IErMin= 6 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.183D+00 0.352D-01 0.135D+00 0.247D+00 0.400D+00 Coeff: -0.154D-03 0.183D+00 0.352D-01 0.135D+00 0.247D+00 0.400D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.70D-05 DE=-2.09D-07 OVMax= 5.82D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.59D-08 CP: 9.88D-01 1.00D+00 2.24D-01 5.64D-01 5.04D-01 CP: 8.32D-01 E= -2555.41861180639 Delta-E= -0.000000015900 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.41861180639 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-04 0.695D-01 0.136D-01 0.517D-01 0.116D+00 0.309D+00 Coeff-Com: 0.440D+00 Coeff: -0.704D-04 0.695D-01 0.136D-01 0.517D-01 0.116D+00 0.309D+00 Coeff: 0.440D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=4.95D-06 DE=-1.59D-08 OVMax= 1.51D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 9.88D-01 1.00D+00 2.25D-01 5.64D-01 5.02D-01 CP: 8.48D-01 7.55D-01 E= -2555.41861180994 Delta-E= -0.000000003545 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.41861180994 IErMin= 8 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-04 0.124D-01 0.238D-02 0.969D-02 0.298D-01 0.125D+00 Coeff-Com: 0.278D+00 0.543D+00 Coeff: -0.184D-04 0.124D-01 0.238D-02 0.969D-02 0.298D-01 0.125D+00 Coeff: 0.278D+00 0.543D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.55D-06 DE=-3.55D-09 OVMax= 4.42D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 9.88D-01 1.00D+00 2.25D-01 5.65D-01 5.03D-01 CP: 8.56D-01 7.87D-01 7.74D-01 E= -2555.41861180982 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2555.41861180994 IErMin= 9 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-11 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-05 0.218D-02 0.340D-03 0.207D-02 0.969D-02 0.570D-01 Coeff-Com: 0.148D+00 0.369D+00 0.412D+00 Coeff: -0.650D-05 0.218D-02 0.340D-03 0.207D-02 0.969D-02 0.570D-01 Coeff: 0.148D+00 0.369D+00 0.412D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.25D-09 MaxDP=9.34D-07 DE= 1.13D-10 OVMax= 2.00D-06 SCF Done: E(RB97D) = -2555.41861181 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0044 KE= 2.544231597130D+03 PE=-2.182675071497D+04 EE= 8.797366393578D+03 Leave Link 502 at Tue Oct 8 13:14:53 2013, MaxMem= 2147483648 cpu: 8945.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125789 LenP2D= 260608. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 13:14:59 2013, MaxMem= 2147483648 cpu: 46.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 13:14:59 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 13:25:57 2013, MaxMem= 2147483648 cpu: 5255.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.78762782D-01-2.71758718D-01 1.47699845D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.001542782 -0.000455986 0.001667801 2 15 0.001000178 -0.001423330 -0.000877991 3 6 -0.001401799 -0.000677871 0.000932501 4 6 -0.001070237 0.000777794 0.000050017 5 6 0.000347314 0.000514427 0.000061694 6 1 0.000243375 0.000345586 0.000129622 7 6 0.000855281 0.000104463 0.000073322 8 1 0.000479333 0.000037749 0.000025658 9 6 0.000164927 -0.000290925 -0.000157330 10 1 0.000304484 -0.000456772 -0.000322101 11 6 -0.000125782 -0.000538726 0.000856254 12 6 -0.000241863 -0.000091671 0.000416946 13 1 0.000595568 -0.000774861 0.000195929 14 6 0.000540649 0.000133061 0.000694690 15 1 0.000365168 0.000133931 -0.000362284 16 1 -0.000485453 0.000433387 -0.000213375 17 1 -0.000206958 -0.000251773 -0.000706245 18 6 0.000017243 -0.000269242 -0.000380982 19 1 0.000171087 -0.000309072 0.000382409 20 1 -0.000359315 0.000323701 0.000137874 21 1 0.000291059 0.000378686 -0.000104393 22 6 -0.000835570 0.000301831 -0.000563037 23 1 0.001266841 0.000204895 -0.001268368 24 6 -0.000176277 0.000145429 -0.000523829 25 1 0.000209231 -0.000273177 0.000299043 26 1 -0.000279395 -0.000415096 -0.000136819 27 1 -0.000588450 0.000360175 0.000641955 28 6 0.000005740 0.000284686 0.000250870 29 1 -0.000189535 0.000577983 -0.000432971 30 1 -0.000194041 -0.000452387 -0.000122085 31 1 0.000708477 0.000083071 0.000033420 32 6 -0.001383652 0.001637085 0.000383494 33 6 -0.001600476 -0.000352038 0.000181630 34 6 -0.000039197 -0.000390412 -0.000386463 35 1 -0.000142680 -0.000325031 0.000231032 36 6 -0.000067823 -0.000353043 0.000633466 37 1 -0.000059223 -0.000387387 0.000254469 38 6 0.000011908 -0.000322658 0.000749198 39 1 0.000121648 -0.000034438 0.000380803 40 6 0.001034505 0.000431554 -0.000484866 41 6 -0.000072161 0.000241939 -0.000422752 42 1 0.000835802 0.000778384 -0.000398212 43 6 0.001180576 -0.000785787 0.000823154 44 1 -0.000155655 -0.000261582 0.000239151 45 1 -0.000845797 -0.000882737 0.001493043 46 1 -0.000263658 0.000217691 0.000125352 47 6 -0.000117811 0.000389226 -0.000255495 48 1 0.000483085 -0.000132055 0.000085183 49 1 -0.000099063 0.000045010 -0.000502454 50 1 -0.000431746 -0.000292876 -0.000063944 51 6 0.000187826 -0.000224289 0.000180927 52 1 0.000568784 0.001320274 -0.001680155 53 6 -0.000170249 0.000063176 -0.000125452 54 1 0.000029321 -0.000340674 0.000327225 55 1 0.000287474 0.000492049 0.000191680 56 1 0.000388026 -0.000332588 -0.000509158 57 6 0.000150316 -0.000066031 -0.000088778 58 1 -0.000445915 0.000062271 -0.000121409 59 1 0.000264904 0.000343817 0.000148692 60 1 -0.000037887 -0.000210388 0.000456862 61 15 -0.000236899 0.000686558 -0.000044004 62 6 0.001405184 0.000893670 -0.000505390 63 6 0.000032056 -0.000033029 0.000562840 64 6 -0.000443148 0.000384505 -0.000489249 65 1 -0.000180728 0.000378817 -0.000089974 66 6 -0.000201991 0.000305125 -0.000714904 67 1 -0.000172444 -0.000000198 -0.000426037 68 6 -0.000169177 -0.000540304 -0.000141561 69 1 -0.000052419 -0.000232423 -0.000296263 70 6 0.000866542 -0.000026298 -0.000898192 71 6 -0.000321574 0.000241508 0.000571108 72 1 0.000612351 0.000790400 0.002090017 73 6 0.000387533 -0.000085678 -0.000104273 74 1 -0.000363701 0.000159005 -0.000377587 75 1 -0.000044919 0.000563200 0.000315126 76 1 -0.000483592 -0.000788328 0.000666321 77 6 -0.000083660 -0.000062208 0.000010537 78 1 0.000440616 -0.000189016 -0.000111575 79 1 0.000042110 0.000375202 0.000257583 80 1 -0.000239639 0.000131194 -0.000637131 81 6 -0.000390040 -0.000413453 -0.000498063 82 1 0.000832433 0.000490346 -0.001184602 83 6 0.000316375 0.000221454 0.000049831 84 1 -0.000494427 0.000392470 0.000188952 85 1 0.000129138 -0.000334203 0.000288992 86 1 -0.000013847 -0.000302242 -0.000312019 87 6 -0.000298915 -0.000021921 -0.000290585 88 1 -0.000057361 -0.000059382 -0.000544777 89 1 0.000073445 -0.000402358 0.000200911 90 1 0.000330407 -0.000009539 -0.000359036 91 6 0.001008191 -0.001587274 0.000678108 92 6 0.000750413 -0.000340827 -0.000126438 93 6 0.000006022 0.000645214 0.000004552 94 1 0.000007440 0.000301666 0.000259832 95 6 -0.000697648 0.000198719 0.000572419 96 1 -0.000359818 0.000166993 0.000258560 97 6 -0.000581999 -0.000022359 -0.000355204 98 1 -0.000486564 -0.000424866 -0.000066959 99 6 -0.000155838 0.000101799 -0.000774710 100 6 -0.000172245 0.000280310 0.000030075 101 1 0.000355416 -0.000305101 -0.000348497 102 6 0.000108877 -0.000687468 0.000190473 103 1 -0.000512361 -0.000781403 -0.001932662 104 1 0.000560775 0.000226824 0.000155628 105 1 -0.000185272 0.000509870 0.000092100 106 6 -0.000611657 0.000029463 0.000138387 107 1 -0.000049369 0.000517394 0.000281810 108 1 -0.000253404 -0.000020491 -0.000079688 109 1 -0.000291887 0.000348532 0.000343798 110 6 0.000201956 -0.000840825 0.000158526 111 1 -0.002073894 -0.000386136 0.001098266 112 6 0.000691028 -0.000761843 0.000438772 113 1 -0.000313034 0.000130337 -0.000252059 114 1 0.000208649 -0.000505065 -0.000360248 115 1 0.001295338 0.000856048 -0.000745071 116 6 -0.000714285 0.000642052 0.000825858 117 1 -0.000941749 0.000293914 -0.000286267 118 1 -0.000016942 -0.000363225 -0.000178379 119 1 -0.000561090 0.000476450 0.000277600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090017 RMS 0.000549725 Leave Link 716 at Tue Oct 8 13:25:57 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019804361 RMS 0.001872367 Search for a local minimum. Step number 10 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18724D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 DE= 2.75D-03 DEPred=-4.04D-05 R=-6.81D+01 Trust test=-6.81D+01 RLast= 3.81D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94317. Iteration 1 RMS(Cart)= 0.10129555 RMS(Int)= 0.00131950 Iteration 2 RMS(Cart)= 0.00335996 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 ITry= 1 IFail=0 DXMaxC= 4.61D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90628 0.00087 0.00207 0.00000 0.00207 4.90835 R2 4.63810 0.00307 0.00626 0.00000 0.00626 4.64437 R3 3.55553 0.00040 -0.00028 0.00000 -0.00028 3.55525 R4 3.54289 0.00079 -0.00175 0.00000 -0.00175 3.54114 R5 2.69189 0.00097 0.00030 0.00000 0.00030 2.69219 R6 2.68627 0.00036 0.00001 0.00000 0.00001 2.68628 R7 2.64402 0.00130 0.00206 0.00000 0.00206 2.64608 R8 2.88131 -0.00056 -0.00003 0.00000 -0.00003 2.88129 R9 2.05384 0.00044 0.00130 0.00000 0.00130 2.05514 R10 2.63051 0.00105 0.00237 0.00000 0.00237 2.63288 R11 2.05686 0.00048 0.00128 0.00000 0.00128 2.05814 R12 2.62610 0.00110 0.00234 0.00000 0.00234 2.62844 R13 2.05632 0.00059 0.00126 0.00000 0.00126 2.05758 R14 2.64896 0.00105 0.00204 0.00000 0.00204 2.65100 R15 2.88134 -0.00024 0.00099 0.00000 0.00099 2.88233 R16 2.06997 -0.00027 0.00176 0.00000 0.00176 2.07173 R17 2.91325 0.00069 0.00160 0.00000 0.00160 2.91484 R18 2.90610 0.00015 0.00146 0.00000 0.00146 2.90756 R19 2.07476 0.00050 0.00184 0.00000 0.00184 2.07660 R20 2.07422 0.00060 0.00205 0.00000 0.00205 2.07627 R21 2.07445 0.00070 0.00200 0.00000 0.00200 2.07645 R22 2.07260 0.00050 0.00201 0.00000 0.00201 2.07461 R23 2.07418 0.00050 0.00185 0.00000 0.00185 2.07603 R24 2.07444 0.00044 0.00188 0.00000 0.00188 2.07632 R25 2.05656 -0.00108 0.00300 0.00000 0.00300 2.05956 R26 2.91080 0.00019 0.00107 0.00000 0.00107 2.91187 R27 2.91400 0.00022 0.00118 0.00000 0.00118 2.91518 R28 2.07517 0.00029 0.00189 0.00000 0.00189 2.07706 R29 2.07449 0.00050 0.00195 0.00000 0.00195 2.07644 R30 2.06768 0.00091 0.00174 0.00000 0.00174 2.06942 R31 2.07351 0.00074 0.00202 0.00000 0.00202 2.07553 R32 2.07523 0.00050 0.00198 0.00000 0.00198 2.07721 R33 2.07263 0.00069 0.00192 0.00000 0.00192 2.07454 R34 2.68592 0.00166 -0.00023 0.00000 -0.00023 2.68569 R35 2.69289 -0.00039 0.00041 0.00000 0.00041 2.69330 R36 2.64798 0.00171 0.00180 0.00000 0.00180 2.64978 R37 2.87158 -0.00114 -0.00010 0.00000 -0.00010 2.87148 R38 2.05399 0.00025 0.00142 0.00000 0.00142 2.05541 R39 2.62676 0.00116 0.00217 0.00000 0.00217 2.62893 R40 2.05646 0.00047 0.00129 0.00000 0.00129 2.05775 R41 2.62583 0.00032 0.00260 0.00000 0.00260 2.62843 R42 2.05571 0.00040 0.00126 0.00000 0.00126 2.05697 R43 2.64524 0.00087 0.00211 0.00000 0.00211 2.64735 R44 2.88661 0.00083 0.00107 0.00000 0.00107 2.88767 R45 2.07855 0.00117 0.00232 0.00000 0.00232 2.08088 R46 2.90183 -0.00071 0.00078 0.00000 0.00078 2.90261 R47 2.90725 0.00025 0.00135 0.00000 0.00135 2.90860 R48 2.07436 0.00038 0.00188 0.00000 0.00188 2.07623 R49 2.07060 -0.00110 0.00143 0.00000 0.00143 2.07203 R50 2.07008 0.00027 0.00195 0.00000 0.00195 2.07203 R51 2.07167 0.00051 0.00202 0.00000 0.00202 2.07369 R52 2.07341 0.00051 0.00207 0.00000 0.00207 2.07548 R53 2.07292 0.00043 0.00204 0.00000 0.00204 2.07496 R54 2.06350 0.00210 0.00172 0.00000 0.00172 2.06521 R55 2.91052 0.00049 0.00138 0.00000 0.00138 2.91191 R56 2.91277 0.00039 0.00136 0.00000 0.00136 2.91413 R57 2.07556 0.00047 0.00187 0.00000 0.00187 2.07743 R58 2.07470 0.00059 0.00195 0.00000 0.00195 2.07665 R59 2.06846 0.00070 0.00182 0.00000 0.00182 2.07028 R60 2.07291 0.00047 0.00198 0.00000 0.00198 2.07489 R61 2.07491 0.00044 0.00195 0.00000 0.00195 2.07687 R62 2.07374 0.00048 0.00191 0.00000 0.00191 2.07565 R63 3.48574 0.00217 -0.00286 0.00000 -0.00286 3.48288 R64 3.49526 0.00267 0.00022 0.00000 0.00022 3.49548 R65 2.68676 0.00037 0.00023 0.00000 0.00023 2.68699 R66 2.69074 0.00300 -0.00014 0.00000 -0.00014 2.69060 R67 2.64257 0.00088 0.00213 0.00000 0.00213 2.64470 R68 2.87448 0.00227 0.00203 0.00000 0.00203 2.87651 R69 2.05586 0.00042 0.00114 0.00000 0.00114 2.05700 R70 2.62948 0.00037 0.00253 0.00000 0.00253 2.63200 R71 2.05670 0.00046 0.00126 0.00000 0.00126 2.05796 R72 2.62755 0.00110 0.00254 0.00000 0.00254 2.63009 R73 2.05528 0.00036 0.00126 0.00000 0.00126 2.05654 R74 2.64735 0.00156 0.00189 0.00000 0.00189 2.64924 R75 2.88355 -0.00038 0.00067 0.00000 0.00067 2.88422 R76 2.06644 0.00196 0.00226 0.00000 0.00226 2.06869 R77 2.90990 0.00053 0.00170 0.00000 0.00170 2.91160 R78 2.90918 0.00049 0.00148 0.00000 0.00148 2.91065 R79 2.07552 0.00053 0.00189 0.00000 0.00189 2.07742 R80 2.07402 0.00064 0.00201 0.00000 0.00201 2.07603 R81 2.06788 0.00114 0.00217 0.00000 0.00217 2.07005 R82 2.07275 0.00049 0.00189 0.00000 0.00189 2.07464 R83 2.07478 0.00046 0.00190 0.00000 0.00190 2.07668 R84 2.07376 0.00069 0.00207 0.00000 0.00207 2.07582 R85 2.06715 -0.00102 0.00184 0.00000 0.00184 2.06899 R86 2.91397 0.00002 0.00096 0.00000 0.00096 2.91493 R87 2.91142 0.00060 0.00121 0.00000 0.00121 2.91263 R88 2.06905 0.00062 0.00230 0.00000 0.00230 2.07135 R89 2.07443 0.00045 0.00192 0.00000 0.00192 2.07635 R90 2.07333 0.00036 0.00201 0.00000 0.00201 2.07534 R91 2.07443 0.00055 0.00177 0.00000 0.00177 2.07620 R92 2.07617 0.00045 0.00196 0.00000 0.00196 2.07813 R93 2.07234 0.00018 0.00224 0.00000 0.00224 2.07458 R94 2.68941 0.00014 -0.00029 0.00000 -0.00029 2.68912 R95 2.69069 0.00393 0.00126 0.00000 0.00126 2.69196 R96 2.64673 0.00106 0.00175 0.00000 0.00175 2.64847 R97 2.88540 -0.00117 -0.00088 0.00000 -0.00088 2.88452 R98 2.05487 0.00039 0.00130 0.00000 0.00130 2.05617 R99 2.62613 0.00030 0.00230 0.00000 0.00230 2.62844 R100 2.05648 0.00047 0.00127 0.00000 0.00127 2.05774 R101 2.62697 0.00035 0.00231 0.00000 0.00231 2.62928 R102 2.05492 0.00062 0.00128 0.00000 0.00128 2.05619 R103 2.64463 0.00122 0.00218 0.00000 0.00218 2.64681 R104 2.87866 0.00022 0.00087 0.00000 0.00087 2.87953 R105 2.06772 0.00057 0.00157 0.00000 0.00157 2.06929 R106 2.91641 -0.00034 0.00057 0.00000 0.00057 2.91698 R107 2.91469 0.00035 0.00124 0.00000 0.00124 2.91593 R108 2.06771 0.00186 0.00303 0.00000 0.00303 2.07074 R109 2.07355 0.00062 0.00207 0.00000 0.00207 2.07561 R110 2.07428 0.00044 0.00185 0.00000 0.00185 2.07613 R111 2.07173 0.00025 0.00192 0.00000 0.00192 2.07366 R112 2.06910 -0.00002 0.00190 0.00000 0.00190 2.07101 R113 2.07385 0.00055 0.00199 0.00000 0.00199 2.07584 R114 2.06304 -0.00206 0.00162 0.00000 0.00162 2.06466 R115 2.91286 -0.00042 0.00093 0.00000 0.00093 2.91379 R116 2.91477 0.00049 0.00121 0.00000 0.00121 2.91598 R117 2.07520 0.00024 0.00189 0.00000 0.00189 2.07709 R118 2.07382 0.00058 0.00208 0.00000 0.00208 2.07589 R119 2.06521 0.00158 0.00205 0.00000 0.00205 2.06726 R120 2.06831 -0.00079 0.00153 0.00000 0.00153 2.06984 R121 2.07456 0.00040 0.00193 0.00000 0.00193 2.07649 R122 2.07317 0.00071 0.00197 0.00000 0.00197 2.07513 A1 1.67820 0.01980 0.00501 0.00000 0.00501 1.68321 A2 1.63172 -0.00361 -0.00949 0.00000 -0.00948 1.62224 A3 2.07979 0.01000 -0.00865 0.00000 -0.00865 2.07114 A4 1.78508 -0.00327 -0.01369 0.00000 -0.01369 1.77139 A5 2.04649 -0.00028 0.00460 0.00000 0.00460 2.05109 A6 2.15633 0.00070 -0.00578 0.00000 -0.00578 2.15055 A7 2.08022 -0.00043 0.00120 0.00000 0.00120 2.08141 A8 2.08515 0.00029 -0.00053 0.00000 -0.00053 2.08462 A9 2.12107 -0.00063 -0.00079 0.00000 -0.00079 2.12028 A10 2.07634 0.00036 0.00147 0.00000 0.00147 2.07781 A11 2.08640 0.00009 -0.00028 0.00000 -0.00028 2.08612 A12 2.11528 -0.00005 -0.00027 0.00000 -0.00027 2.11501 A13 2.08145 -0.00003 0.00053 0.00000 0.00053 2.08198 A14 2.09894 0.00014 -0.00018 0.00000 -0.00018 2.09877 A15 2.08404 -0.00030 0.00032 0.00000 0.00032 2.08436 A16 2.10017 0.00016 -0.00015 0.00000 -0.00015 2.10002 A17 2.08692 0.00006 0.00082 0.00000 0.00082 2.08774 A18 2.12123 -0.00001 -0.00107 0.00000 -0.00107 2.12017 A19 2.07501 -0.00005 0.00022 0.00000 0.00022 2.07523 A20 2.07914 0.00047 0.00031 0.00000 0.00031 2.07946 A21 2.16824 -0.00074 -0.00315 0.00000 -0.00315 2.16509 A22 2.03580 0.00027 0.00282 0.00000 0.00282 2.03862 A23 1.87186 -0.00065 0.00178 0.00000 0.00178 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D274 -3.12481 0.00033 0.01779 0.00000 0.01779 -3.10702 D275 1.08129 -0.00001 0.01640 0.00000 0.01640 1.09768 D276 1.07104 -0.00049 0.01247 0.00000 0.01247 1.08351 D277 -1.03153 -0.00029 0.01371 0.00000 0.01371 -1.01782 D278 -3.10862 -0.00063 0.01231 0.00000 0.01231 -3.09631 D279 3.11292 0.00039 0.01314 0.00000 0.01314 3.12606 D280 1.01034 0.00060 0.01438 0.00000 0.01438 1.02473 D281 -1.06675 0.00025 0.01298 0.00000 0.01298 -1.05376 D282 -3.11997 0.00063 -0.02215 0.00000 -0.02215 3.14107 D283 1.07574 0.00032 -0.02176 0.00000 -0.02176 1.05398 D284 -1.04104 0.00042 -0.02208 0.00000 -0.02208 -1.06312 D285 1.08787 0.00001 -0.02244 0.00000 -0.02244 1.06543 D286 -0.99960 -0.00030 -0.02205 0.00000 -0.02205 -1.02166 D287 -3.11638 -0.00021 -0.02238 0.00000 -0.02238 -3.13876 D288 -0.96291 -0.00002 -0.02057 0.00000 -0.02057 -0.98348 D289 -3.05039 -0.00033 -0.02018 0.00000 -0.02018 -3.07057 D290 1.11602 -0.00023 -0.02051 0.00000 -0.02051 1.09551 D291 -1.08230 0.00060 -0.02259 0.00000 -0.02259 -1.10488 D292 3.12396 0.00031 -0.02353 0.00000 -0.02353 3.10043 D293 1.01915 0.00082 -0.02210 0.00000 -0.02210 0.99706 D294 3.13011 0.00014 -0.02204 0.00000 -0.02204 3.10807 D295 1.05319 -0.00015 -0.02299 0.00000 -0.02299 1.03020 D296 -1.05162 0.00035 -0.02155 0.00000 -0.02155 -1.07317 D297 1.09234 -0.00057 -0.02292 0.00000 -0.02292 1.06943 D298 -0.98458 -0.00086 -0.02386 0.00000 -0.02386 -1.00845 D299 -3.08939 -0.00036 -0.02243 0.00000 -0.02243 -3.11182 D300 -0.90543 0.00045 0.00267 0.00000 0.00267 -0.90276 D301 -3.00367 0.00009 0.00257 0.00000 0.00257 -3.00110 D302 1.20397 0.00012 0.00284 0.00000 0.00284 1.20681 D303 1.15356 0.00066 0.00523 0.00000 0.00523 1.15879 D304 -0.94468 0.00030 0.00513 0.00000 0.00513 -0.93955 D305 -3.02023 0.00032 0.00540 0.00000 0.00540 -3.01483 D306 -3.07328 -0.00019 0.00260 0.00000 0.00260 -3.07068 D307 1.11167 -0.00054 0.00250 0.00000 0.00250 1.11418 D308 -0.96388 -0.00052 0.00277 0.00000 0.00277 -0.96111 Item Value Threshold Converged? Maximum Force 0.019804 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.461174 0.001800 NO RMS Displacement 0.102222 0.001200 NO Predicted change in Energy=-1.158668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 13:25:58 2013, MaxMem= 2147483648 cpu: 12.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.03D-02 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 50 0 0.108830 -0.555876 -1.501468 2 15 0 1.859972 0.379380 0.173410 3 6 0 3.211834 0.455998 -1.132772 4 6 0 3.625594 1.744812 -1.577041 5 6 0 4.670062 1.850868 -2.503608 6 1 0 4.988905 2.834144 -2.841593 7 6 0 5.320464 0.718859 -2.990135 8 1 0 6.144197 0.819959 -3.695416 9 6 0 4.901192 -0.541049 -2.576043 10 1 0 5.395945 -1.428447 -2.967554 11 6 0 3.841663 -0.699446 -1.670341 12 6 0 2.928128 3.013648 -1.099193 13 1 0 2.534203 2.812245 -0.096115 14 6 0 1.714120 3.321917 -1.999394 15 1 0 2.037411 3.489282 -3.036231 16 1 0 1.190335 4.220839 -1.646169 17 1 0 0.999112 2.487575 -1.994625 18 6 0 3.844133 4.244842 -0.987676 19 1 0 4.744433 4.016854 -0.402246 20 1 0 3.300546 5.059528 -0.489981 21 1 0 4.158399 4.614044 -1.973660 22 6 0 3.434327 -2.129759 -1.331649 23 1 0 2.543394 -2.096570 -0.704785 24 6 0 4.528535 -2.851199 -0.521347 25 1 0 5.454887 -2.925158 -1.108284 26 1 0 4.201385 -3.868392 -0.265103 27 1 0 4.742160 -2.313470 0.408405 28 6 0 3.064123 -2.932939 -2.595618 29 1 0 2.277363 -2.424794 -3.169299 30 1 0 2.698619 -3.929603 -2.310426 31 1 0 3.933205 -3.066624 -3.252878 32 6 0 2.618035 -0.788815 1.427253 33 6 0 2.101554 -2.059598 1.798989 34 6 0 2.775755 -2.822885 2.762847 35 1 0 2.373077 -3.792686 3.046349 36 6 0 3.952516 -2.374015 3.353699 37 1 0 4.469963 -2.990070 4.087493 38 6 0 4.452140 -1.124576 3.001711 39 1 0 5.366974 -0.758802 3.464453 40 6 0 3.797709 -0.310428 2.068194 41 6 0 0.817721 -2.638242 1.228117 42 1 0 0.636732 -2.142891 0.261470 43 6 0 -0.377616 -2.301253 2.131933 44 1 0 -0.220858 -2.730197 3.131217 45 1 0 -1.305828 -2.714136 1.719377 46 1 0 -0.502912 -1.216787 2.234326 47 6 0 0.875747 -4.144584 0.917327 48 1 0 1.755128 -4.387258 0.307428 49 1 0 -0.027343 -4.436917 0.364856 50 1 0 0.913495 -4.748945 1.833281 51 6 0 4.414691 1.061828 1.801148 52 1 0 3.740962 1.623528 1.149280 53 6 0 5.767677 0.938727 1.074036 54 1 0 6.492044 0.394106 1.696293 55 1 0 6.177118 1.937153 0.866382 56 1 0 5.652053 0.407897 0.122683 57 6 0 4.548874 1.886146 3.097506 58 1 0 3.576448 1.988381 3.597015 59 1 0 4.928798 2.890237 2.862293 60 1 0 5.248301 1.417179 3.802721 61 15 0 -1.880246 0.196944 -0.269763 62 6 0 -3.445322 -0.330090 -1.088083 63 6 0 -4.384978 0.667798 -1.466302 64 6 0 -5.595094 0.281216 -2.053515 65 1 0 -6.317898 1.047766 -2.327066 66 6 0 -5.879290 -1.059274 -2.302915 67 1 0 -6.821454 -1.343792 -2.769123 68 6 0 -4.948236 -2.033326 -1.954467 69 1 0 -5.169408 -3.080342 -2.152412 70 6 0 -3.734882 -1.702048 -1.335277 71 6 0 -4.136519 2.153116 -1.244628 72 1 0 -3.092562 2.266606 -0.935343 73 6 0 -5.022909 2.706489 -0.112373 74 1 0 -6.086007 2.606386 -0.373734 75 1 0 -4.806646 3.771217 0.050335 76 1 0 -4.840808 2.170202 0.825279 77 6 0 -4.309106 2.972143 -2.537602 78 1 0 -3.670852 2.578901 -3.339642 79 1 0 -4.034316 4.020012 -2.352908 80 1 0 -5.350261 2.955008 -2.887398 81 6 0 -2.807367 -2.855109 -0.961574 82 1 0 -1.996242 -2.449743 -0.348000 83 6 0 -3.511524 -3.937599 -0.117934 84 1 0 -3.978343 -3.504718 0.774339 85 1 0 -2.777598 -4.689598 0.203180 86 1 0 -4.290083 -4.454589 -0.694700 87 6 0 -2.172226 -3.486138 -2.216163 88 1 0 -2.946147 -3.929837 -2.857467 89 1 0 -1.465858 -4.278302 -1.928310 90 1 0 -1.630613 -2.734858 -2.805605 91 6 0 -2.333156 1.043148 1.311476 92 6 0 -1.861168 2.357478 1.584885 93 6 0 -2.372201 3.038314 2.698233 94 1 0 -2.023047 4.049678 2.896098 95 6 0 -3.313535 2.459299 3.542778 96 1 0 -3.705085 3.014788 4.393570 97 6 0 -3.736721 1.156807 3.297211 98 1 0 -4.455542 0.687145 3.965534 99 6 0 -3.253571 0.424384 2.205473 100 6 0 -0.831880 3.103033 0.739492 101 1 0 -0.487768 2.443038 -0.063670 102 6 0 -1.436885 4.368433 0.094957 103 1 0 -2.307056 4.134296 -0.528526 104 1 0 -0.684286 4.862951 -0.533897 105 1 0 -1.753998 5.080645 0.869042 106 6 0 0.399942 3.486662 1.585912 107 1 0 1.126697 4.020277 0.960438 108 1 0 0.886452 2.593305 1.993689 109 1 0 0.115513 4.149830 2.414153 110 6 0 -3.764946 -1.002284 2.047270 111 1 0 -3.184918 -1.481919 1.255294 112 6 0 -5.253011 -1.022111 1.643829 113 1 0 -5.861573 -0.574727 2.442346 114 1 0 -5.593066 -2.055795 1.493520 115 1 0 -5.425717 -0.463658 0.719152 116 6 0 -3.556515 -1.834553 3.329823 117 1 0 -2.519778 -1.778338 3.678715 118 1 0 -3.802515 -2.887088 3.132130 119 1 0 -4.212546 -1.484875 4.138033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0750103 0.0419550 0.0392716 Leave Link 202 at Tue Oct 8 13:25:59 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7927.2217785697 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3404609422 Hartrees. Nuclear repulsion after empirical dispersion term = 7926.8813176276 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 13:25:59 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125593 LenP2D= 260364. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.99D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1450 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 13:26:11 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 13:26:12 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 -0.000126 -0.000324 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002673 0.002089 0.005480 Ang= 0.74 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.68D-02 Max alpha theta= 2.128 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 13:26:29 2013, MaxMem= 2147483648 cpu: 132.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41971549873 DIIS: error= 3.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41971549873 IErMin= 1 ErrMin= 3.71D-04 ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 63.379 Goal= None Shift= 0.000 RMSDP=4.17D-04 MaxDP=2.80D-02 OVMax= 1.44D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.17D-04 CP: 1.00D+00 E= -2555.42014577516 Delta-E= -0.000430276434 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42014577516 IErMin= 2 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 2.68D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-02 0.992D+00 Coeff: 0.822D-02 0.992D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=5.86D-03 DE=-4.30D-04 OVMax= 4.79D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.85D-05 CP: 1.00D+00 9.89D-01 E= -2555.42010084350 Delta-E= 0.000044931656 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42014577516 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02 0.450D+00 0.549D+00 Coeff: 0.123D-02 0.450D+00 0.549D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=7.39D-04 DE= 4.49D-05 OVMax= 6.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42110636526 Delta-E= -0.001005521755 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42110636526 IErMin= 1 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=7.39D-04 DE=-1.01D-03 OVMax= 2.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.11D-04 CP: 9.89D-01 E= -2555.42135750588 Delta-E= -0.000251140622 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42135750588 IErMin= 2 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 2.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-01 0.947D+00 Coeff: 0.533D-01 0.947D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=3.20D-03 DE=-2.51D-04 OVMax= 6.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 9.89D-01 1.00D+00 E= -2555.42120319263 Delta-E= 0.000154313255 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42135750588 IErMin= 2 ErrMin= 7.59D-05 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.23D-05 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 Coeff-Com: 0.188D-02 0.769D+00 0.229D+00 Coeff-En: 0.000D+00 0.846D+00 0.154D+00 Coeff: 0.703D-03 0.817D+00 0.182D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.84D-06 MaxDP=1.95D-03 DE= 1.54D-04 OVMax= 4.62D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 9.89D-01 1.00D+00 4.03D-01 E= -2555.42136464439 Delta-E= -0.000161451764 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42136464439 IErMin= 4 ErrMin= 5.17D-05 ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-06 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.571D+00 0.106D+00 0.324D+00 Coeff: -0.199D-03 0.571D+00 0.106D+00 0.324D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=3.27D-04 DE=-1.61D-04 OVMax= 6.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 9.89D-01 1.00D+00 2.75D-01 5.38D-01 E= -2555.42137272937 Delta-E= -0.000008084975 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42137272937 IErMin= 5 ErrMin= 5.09D-06 ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-08 BMatP= 6.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.304D+00 0.454D-01 0.217D+00 0.434D+00 Coeff: -0.235D-03 0.304D+00 0.454D-01 0.217D+00 0.434D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=9.48D-05 DE=-8.08D-06 OVMax= 1.27D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 9.89D-01 1.00D+00 2.57D-01 4.92D-01 7.14D-01 E= -2555.42137282048 Delta-E= -0.000000091113 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42137282048 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-09 BMatP= 7.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.132D+00 0.169D-01 0.104D+00 0.267D+00 0.481D+00 Coeff: -0.130D-03 0.132D+00 0.169D-01 0.104D+00 0.267D+00 0.481D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.15D-08 MaxDP=1.30D-05 DE=-9.11D-08 OVMax= 2.51D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.86D-08 CP: 9.89D-01 1.00D+00 2.56D-01 5.05D-01 6.98D-01 CP: 8.71D-01 E= -2555.42137282639 Delta-E= -0.000000005914 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42137282639 IErMin= 7 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-10 BMatP= 6.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04 0.393D-01 0.424D-02 0.344D-01 0.107D+00 0.311D+00 Coeff-Com: 0.504D+00 Coeff: -0.471D-04 0.393D-01 0.424D-02 0.344D-01 0.107D+00 0.311D+00 Coeff: 0.504D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=5.17D-06 DE=-5.91D-09 OVMax= 1.24D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 9.89D-01 1.00D+00 2.56D-01 4.99D-01 6.92D-01 CP: 9.24D-01 8.40D-01 E= -2555.42137282694 Delta-E= -0.000000000551 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42137282694 IErMin= 8 ErrMin= 3.58D-07 ErrMax= 3.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 9.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04 0.904D-02 0.705D-03 0.911D-02 0.380D-01 0.157D+00 Coeff-Com: 0.395D+00 0.391D+00 Coeff: -0.161D-04 0.904D-02 0.705D-03 0.911D-02 0.380D-01 0.157D+00 Coeff: 0.395D+00 0.391D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.11D-06 DE=-5.51D-10 OVMax= 6.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 9.89D-01 1.00D+00 2.56D-01 5.02D-01 7.01D-01 CP: 9.12D-01 8.65D-01 6.22D-01 E= -2555.42137282725 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42137282725 IErMin= 9 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-05 0.816D-03-0.104D-03 0.160D-02 0.133D-01 0.720D-01 Coeff-Com: 0.223D+00 0.281D+00 0.408D+00 Coeff: -0.513D-05 0.816D-03-0.104D-03 0.160D-02 0.133D-01 0.720D-01 Coeff: 0.223D+00 0.281D+00 0.408D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=5.04D-07 DE=-3.04D-10 OVMax= 2.02D-06 SCF Done: E(RB97D) = -2555.42137283 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0045 KE= 2.544080139246D+03 PE=-2.182092647433D+04 EE= 8.794543644624D+03 Leave Link 502 at Tue Oct 8 13:43:43 2013, MaxMem= 2147483648 cpu: 8254.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125593 LenP2D= 260364. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 13:43:49 2013, MaxMem= 2147483648 cpu: 46.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 13:43:49 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 13:54:44 2013, MaxMem= 2147483648 cpu: 5236.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.80502363D-01-2.43317577D-01 1.20767615D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000144785 0.000425350 0.000129993 2 15 0.000431058 -0.000299974 -0.000293363 3 6 -0.000395708 -0.000060185 -0.000147334 4 6 -0.000123281 0.000176416 0.000031717 5 6 0.000031328 0.000067576 0.000025787 6 1 0.000050830 -0.000040505 -0.000015353 7 6 0.000182809 -0.000002557 0.000021757 8 1 0.000006836 -0.000007733 0.000011281 9 6 -0.000019580 -0.000001453 -0.000069998 10 1 0.000031258 -0.000004185 -0.000004021 11 6 0.000128029 -0.000176187 0.000075224 12 6 0.000110357 0.000416243 0.000096823 13 1 0.000190907 -0.000126432 -0.000120045 14 6 -0.000091423 0.000042754 0.000045524 15 1 -0.000088713 -0.000047186 0.000016447 16 1 0.000100119 -0.000118161 -0.000030297 17 1 0.000004061 0.000112999 0.000070631 18 6 -0.000106656 0.000034543 0.000073436 19 1 -0.000036695 0.000067456 -0.000102396 20 1 0.000111111 -0.000045510 -0.000008330 21 1 -0.000095696 -0.000066418 0.000024037 22 6 -0.000095431 -0.000221596 -0.000214219 23 1 0.000465849 0.000096123 0.000019396 24 6 -0.000058425 -0.000057081 -0.000007514 25 1 -0.000114379 0.000046549 0.000012461 26 1 0.000078312 0.000083475 0.000050475 27 1 0.000031537 -0.000114253 -0.000099363 28 6 -0.000040259 -0.000113841 -0.000121790 29 1 0.000028415 -0.000062015 0.000082938 30 1 0.000081808 0.000107741 0.000016842 31 1 -0.000105513 0.000035211 0.000030754 32 6 -0.000380125 0.000410799 -0.000178256 33 6 -0.000247889 -0.000101884 0.000065868 34 6 0.000054668 -0.000056998 -0.000083328 35 1 0.000024914 -0.000007212 0.000114686 36 6 -0.000011200 -0.000051685 0.000151430 37 1 0.000022273 -0.000015096 -0.000004879 38 6 -0.000042825 -0.000033114 0.000093908 39 1 -0.000013424 -0.000063554 0.000009306 40 6 0.000110453 0.000125454 0.000129270 41 6 -0.000270021 -0.000200212 -0.000362440 42 1 0.000094864 -0.000174244 0.000227406 43 6 -0.000049035 0.000071502 -0.000016816 44 1 0.000060204 0.000052517 -0.000060338 45 1 -0.000018204 0.000080434 0.000027071 46 1 -0.000026119 -0.000117122 -0.000013314 47 6 -0.000045135 -0.000026484 -0.000130866 48 1 -0.000116787 0.000021778 -0.000022223 49 1 0.000052127 -0.000085657 0.000127469 50 1 0.000040351 0.000146203 -0.000056569 51 6 0.000216724 0.000050125 0.000407006 52 1 -0.000178096 -0.000105024 -0.000130875 53 6 0.000046706 0.000049216 -0.000018277 54 1 -0.000034272 0.000042494 -0.000106104 55 1 -0.000026177 -0.000132198 -0.000007464 56 1 -0.000016366 0.000060391 0.000170146 57 6 0.000047154 0.000165265 0.000054703 58 1 0.000113589 -0.000048426 0.000061526 59 1 -0.000073012 -0.000119632 -0.000029050 60 1 0.000022364 0.000073669 -0.000091203 61 15 0.000175072 -0.000278063 0.000536155 62 6 0.000320236 -0.000082350 0.000268062 63 6 -0.000052669 0.000170472 -0.000013859 64 6 0.000025220 0.000076012 -0.000001780 65 1 0.000002646 0.000009415 -0.000065483 66 6 0.000001481 0.000012468 -0.000159930 67 1 -0.000024854 0.000002405 -0.000001409 68 6 -0.000052220 -0.000051774 -0.000006756 69 1 -0.000017699 0.000045067 -0.000053906 70 6 0.000086766 -0.000046414 -0.000237267 71 6 -0.000274620 0.000302823 -0.000078036 72 1 0.000111645 -0.000129832 -0.000308100 73 6 0.000076197 0.000035387 0.000096946 74 1 0.000065737 -0.000060627 0.000079525 75 1 -0.000052325 -0.000093848 -0.000088372 76 1 0.000032479 0.000156030 -0.000100274 77 6 0.000051473 0.000124061 0.000075299 78 1 -0.000104388 0.000030749 0.000028449 79 1 -0.000006804 -0.000076620 -0.000096111 80 1 0.000067712 -0.000032032 0.000131141 81 6 -0.000031257 -0.000360118 -0.000057522 82 1 -0.000183589 0.000133397 -0.000146235 83 6 -0.000050306 -0.000163850 0.000049298 84 1 0.000141492 -0.000047720 -0.000044650 85 1 -0.000087278 0.000063930 -0.000103162 86 1 0.000031733 0.000044116 0.000149943 87 6 0.000081817 -0.000022930 0.000013308 88 1 -0.000048678 0.000010178 0.000078737 89 1 0.000009423 0.000116537 -0.000084676 90 1 -0.000115745 -0.000163469 -0.000157770 91 6 0.000182969 -0.000052830 -0.000300551 92 6 0.000027167 -0.000118475 0.000214593 93 6 -0.000070324 0.000060721 0.000040565 94 1 -0.000052994 0.000006602 -0.000016402 95 6 -0.000090713 0.000073152 0.000071293 96 1 -0.000007594 0.000012796 -0.000006005 97 6 -0.000046754 -0.000087272 0.000010888 98 1 -0.000021937 0.000010285 0.000022829 99 6 -0.000021529 -0.000034848 -0.000096281 100 6 0.000143647 0.000236717 0.000140142 101 1 -0.000096242 -0.000013600 0.000064370 102 6 0.000089985 0.000140199 -0.000109616 103 1 0.000076491 0.000087666 0.000292292 104 1 -0.000151137 -0.000015140 -0.000037646 105 1 0.000054998 -0.000078551 -0.000039023 106 6 0.000091528 0.000034869 0.000060451 107 1 -0.000150821 -0.000031390 0.000044787 108 1 0.000017860 0.000158378 -0.000058128 109 1 0.000114272 -0.000069291 -0.000055484 110 6 -0.000133832 -0.000139037 -0.000079474 111 1 -0.000137795 -0.000026507 0.000239225 112 6 0.000035735 -0.000012149 -0.000083380 113 1 0.000112684 -0.000024524 -0.000019056 114 1 -0.000033298 0.000138503 0.000066027 115 1 -0.000071257 -0.000083286 0.000016846 116 6 -0.000014481 -0.000181796 -0.000006099 117 1 -0.000028685 0.000016774 -0.000078207 118 1 -0.000009058 0.000101292 0.000081216 119 1 0.000106635 0.000008869 -0.000011039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536155 RMS 0.000125846 Leave Link 716 at Tue Oct 8 13:54:44 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117834 RMS 0.000168053 Search for a local minimum. Step number 11 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16805D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00173 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00245 0.00279 0.00335 0.00353 Eigenvalues --- 0.00379 0.00381 0.00382 0.00387 0.00399 Eigenvalues --- 0.00419 0.00440 0.00649 0.00934 0.01106 Eigenvalues --- 0.01197 0.01207 0.01212 0.01219 0.01260 Eigenvalues --- 0.01268 0.01287 0.01297 0.01299 0.01517 Eigenvalues --- 0.01645 0.01720 0.01741 0.01766 0.01908 Eigenvalues --- 0.01917 0.01936 0.01949 0.02042 0.02046 Eigenvalues --- 0.02048 0.02052 0.02055 0.02060 0.02063 Eigenvalues --- 0.02064 0.02085 0.02085 0.02094 0.02095 Eigenvalues --- 0.02115 0.02118 0.02130 0.02132 0.03349 Eigenvalues --- 0.03486 0.03578 0.03617 0.03637 0.03656 Eigenvalues --- 0.03769 0.04036 0.04268 0.04656 0.04821 Eigenvalues --- 0.04830 0.04838 0.04861 0.04870 0.04907 Eigenvalues --- 0.04992 0.05139 0.05326 0.05355 0.05362 Eigenvalues --- 0.05366 0.05382 0.05401 0.05403 0.05406 Eigenvalues --- 0.05422 0.05434 0.05451 0.05467 0.05472 Eigenvalues --- 0.05475 0.05479 0.05486 0.05493 0.05500 Eigenvalues --- 0.05518 0.05540 0.05545 0.05547 0.05556 Eigenvalues --- 0.05566 0.05568 0.05573 0.05573 0.05575 Eigenvalues --- 0.05577 0.05578 0.05583 0.05584 0.05596 Eigenvalues --- 0.05607 0.05609 0.05624 0.05637 0.05653 Eigenvalues --- 0.05672 0.06064 0.07806 0.09775 0.10899 Eigenvalues --- 0.11764 0.15775 0.15827 0.15984 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16012 0.16049 Eigenvalues --- 0.16075 0.16174 0.16648 0.16721 0.16846 Eigenvalues --- 0.16959 0.16989 0.17068 0.17290 0.17338 Eigenvalues --- 0.18168 0.18258 0.18288 0.18368 0.18398 Eigenvalues --- 0.18454 0.18709 0.18826 0.20363 0.20832 Eigenvalues --- 0.21666 0.22078 0.22087 0.22093 0.22189 Eigenvalues --- 0.22357 0.22776 0.23385 0.23438 0.23465 Eigenvalues --- 0.23514 0.23787 0.24525 0.24852 0.24888 Eigenvalues --- 0.24895 0.24918 0.24943 0.24959 0.24967 Eigenvalues --- 0.24988 0.24995 0.24997 0.24998 0.24999 Eigenvalues --- 0.25058 0.27928 0.27967 0.27991 0.28031 Eigenvalues --- 0.28038 0.28054 0.28077 0.28098 0.28153 Eigenvalues --- 0.28180 0.28184 0.28202 0.28235 0.28327 Eigenvalues --- 0.28362 0.28434 0.29153 0.29332 0.29415 Eigenvalues --- 0.29461 0.29531 0.29669 0.29822 0.29998 Eigenvalues --- 0.32361 0.33113 0.33204 0.33314 0.33350 Eigenvalues --- 0.33353 0.33363 0.33366 0.33369 0.33387 Eigenvalues --- 0.33392 0.33397 0.33399 0.33401 0.33404 Eigenvalues --- 0.33408 0.33411 0.33414 0.33416 0.33422 Eigenvalues --- 0.33426 0.33428 0.33432 0.33435 0.33440 Eigenvalues --- 0.33442 0.33444 0.33447 0.33454 0.33461 Eigenvalues --- 0.33468 0.33484 0.33486 0.33495 0.33498 Eigenvalues --- 0.33508 0.33510 0.33517 0.33548 0.33556 Eigenvalues --- 0.33600 0.33629 0.33674 0.33714 0.33747 Eigenvalues --- 0.33764 0.33771 0.33792 0.33817 0.33865 Eigenvalues --- 0.33886 0.33899 0.33957 0.34066 0.34133 Eigenvalues --- 0.34346 0.34539 0.34552 0.34559 0.34568 Eigenvalues --- 0.34584 0.34613 0.34627 0.34649 0.34662 Eigenvalues --- 0.34686 0.34717 0.34747 0.36240 0.37483 Eigenvalues --- 0.38805 0.38943 0.39137 0.39631 0.39694 Eigenvalues --- 0.39822 0.41129 0.42253 0.42367 0.42430 Eigenvalues --- 0.42729 0.44369 0.44400 0.44462 0.44554 Eigenvalues --- 0.44594 0.44680 0.44741 0.45733 0.45771 Eigenvalues --- 0.45890 0.45924 0.47832 0.48919 0.75504 Eigenvalues --- 2.75188 RFO step: Lambda=-8.06700019D-04 EMin= 1.32538631D-03 Quartic linear search produced a step of 1.17766. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.12680772 RMS(Int)= 0.00127397 Iteration 2 RMS(Cart)= 0.00441459 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00001718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001718 ITry= 1 IFail=0 DXMaxC= 5.31D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90835 -0.00016 -0.00015 -0.00152 -0.00167 4.90668 R2 4.64437 -0.00018 -0.00044 -0.00415 -0.00459 4.63977 R3 3.55525 0.00025 0.00002 0.00203 0.00205 3.55730 R4 3.54114 0.00027 0.00012 0.00346 0.00358 3.54472 R5 2.69219 0.00054 -0.00002 0.00221 0.00219 2.69438 R6 2.68628 0.00065 0.00000 0.00272 0.00272 2.68900 R7 2.64608 0.00016 -0.00015 0.00025 0.00011 2.64619 R8 2.88129 0.00022 0.00000 0.00155 0.00155 2.88284 R9 2.05514 -0.00001 -0.00009 -0.00021 -0.00030 2.05484 R10 2.63288 0.00002 -0.00017 -0.00032 -0.00049 2.63239 R11 2.05814 0.00001 -0.00009 -0.00011 -0.00020 2.05793 R12 2.62844 0.00003 -0.00017 -0.00020 -0.00037 2.62807 R13 2.05758 0.00002 -0.00009 -0.00008 -0.00016 2.05741 R14 2.65100 0.00012 -0.00014 0.00027 0.00012 2.65112 R15 2.88233 0.00012 -0.00007 0.00038 0.00031 2.88264 R16 2.07173 -0.00018 -0.00012 -0.00100 -0.00113 2.07060 R17 2.91484 -0.00007 -0.00011 -0.00057 -0.00068 2.91416 R18 2.90756 -0.00006 -0.00010 -0.00050 -0.00060 2.90696 R19 2.07660 -0.00010 -0.00013 -0.00066 -0.00079 2.07581 R20 2.07627 -0.00015 -0.00015 -0.00083 -0.00098 2.07530 R21 2.07645 -0.00011 -0.00014 -0.00077 -0.00091 2.07554 R22 2.07461 -0.00013 -0.00014 -0.00083 -0.00097 2.07364 R23 2.07603 -0.00010 -0.00013 -0.00070 -0.00083 2.07520 R24 2.07632 -0.00012 -0.00013 -0.00075 -0.00089 2.07544 R25 2.05956 -0.00045 -0.00021 -0.00252 -0.00273 2.05683 R26 2.91187 -0.00001 -0.00008 -0.00015 -0.00022 2.91165 R27 2.91518 -0.00002 -0.00008 -0.00024 -0.00032 2.91486 R28 2.07706 -0.00011 -0.00013 -0.00074 -0.00088 2.07619 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3.12216 D193 3.13293 0.00003 -0.00004 0.00073 0.00070 3.13363 D194 -0.01428 -0.00005 0.00069 0.00574 0.00642 -0.00787 D195 0.15522 -0.00008 0.00180 0.00362 0.00542 0.16064 D196 2.21284 -0.00009 0.00184 0.00382 0.00566 2.21850 D197 -1.90007 -0.00024 0.00174 0.00166 0.00339 -1.89668 D198 -2.98041 0.00001 0.00103 -0.00168 -0.00064 -2.98106 D199 -0.92278 0.00000 0.00107 -0.00148 -0.00041 -0.92319 D200 1.24749 -0.00016 0.00097 -0.00364 -0.00268 1.24481 D201 -1.08427 -0.00003 0.00063 0.01385 0.01448 -1.06979 D202 3.11274 -0.00002 0.00065 0.01418 0.01483 3.12757 D203 1.01918 -0.00006 0.00057 0.01284 0.01341 1.03259 D204 -3.13324 0.00003 0.00086 0.01680 0.01766 -3.11558 D205 1.06377 0.00004 0.00088 0.01712 0.01801 1.08178 D206 -1.02979 -0.00001 0.00080 0.01579 0.01659 -1.01320 D207 1.11371 0.00006 0.00081 0.01670 0.01751 1.13122 D208 -0.97246 0.00007 0.00083 0.01702 0.01785 -0.95461 D209 -3.06602 0.00003 0.00075 0.01568 0.01644 -3.04958 D210 -0.95922 0.00007 0.00011 -0.00014 -0.00002 -0.95924 D211 -3.05410 0.00006 0.00007 -0.00060 -0.00052 -3.05462 D212 1.14685 0.00006 0.00008 -0.00054 -0.00046 1.14639 D213 1.08908 -0.00007 -0.00038 -0.00647 -0.00685 1.08223 D214 -1.00580 -0.00008 -0.00042 -0.00694 -0.00735 -1.01315 D215 -3.08803 -0.00008 -0.00041 -0.00688 -0.00729 -3.09532 D216 3.13482 0.00001 -0.00010 -0.00305 -0.00316 3.13167 D217 1.03994 0.00000 -0.00014 -0.00352 -0.00366 1.03628 D218 -1.04229 0.00000 -0.00014 -0.00346 -0.00359 -1.04589 D219 -0.95277 0.00001 -0.00123 -0.02067 -0.02190 -0.97467 D220 -3.04630 -0.00002 -0.00128 -0.02148 -0.02276 -3.06906 D221 1.15624 -0.00002 -0.00127 -0.02126 -0.02254 1.13370 D222 1.11482 -0.00006 -0.00137 -0.02268 -0.02404 1.09077 D223 -0.97871 -0.00008 -0.00142 -0.02348 -0.02491 -1.00362 D224 -3.05937 -0.00008 -0.00141 -0.02327 -0.02468 -3.08405 D225 -3.13149 0.00007 -0.00113 -0.01883 -0.01996 3.13174 D226 1.05817 0.00005 -0.00119 -0.01963 -0.02082 1.03735 D227 -1.02249 0.00005 -0.00117 -0.01942 -0.02060 -1.04308 D228 -1.10539 -0.00005 -0.00089 -0.01843 -0.01932 -1.12472 D229 3.08814 -0.00001 -0.00085 -0.01752 -0.01837 3.06978 D230 0.98862 -0.00009 -0.00097 -0.01967 -0.02064 0.96797 D231 3.11916 -0.00002 -0.00072 -0.01645 -0.01717 3.10199 D232 1.02951 0.00002 -0.00068 -0.01554 -0.01621 1.01330 D233 -1.07002 -0.00005 -0.00080 -0.01769 -0.01849 -1.08850 D234 1.08943 0.00001 -0.00090 -0.01858 -0.01947 1.06996 D235 -1.00022 0.00004 -0.00085 -0.01766 -0.01851 -1.01873 D236 -3.09975 -0.00003 -0.00097 -0.01981 -0.02079 -3.12053 D237 2.98736 -0.00002 0.00181 0.00841 0.01024 2.99760 D238 -0.14473 0.00002 0.00099 0.00514 0.00615 -0.13859 D239 -0.05723 -0.00009 -0.00062 -0.00894 -0.00956 -0.06678 D240 3.09387 -0.00005 -0.00143 -0.01221 -0.01364 3.08022 D241 -2.97984 -0.00003 -0.00193 -0.00993 -0.01184 -2.99168 D242 0.15410 0.00006 -0.00159 -0.00371 -0.00527 0.14883 D243 0.06537 0.00011 0.00050 0.00753 0.00802 0.07339 D244 -3.08387 0.00020 0.00083 0.01376 0.01459 -3.06929 D245 -3.12342 0.00004 0.00003 0.00253 0.00257 -3.12085 D246 0.01043 0.00002 0.00024 0.00377 0.00402 0.01445 D247 0.00943 0.00002 0.00079 0.00558 0.00636 0.01579 D248 -3.13991 0.00000 0.00100 0.00681 0.00781 -3.13210 D249 -0.05277 -0.00001 0.00101 0.00192 0.00293 -0.04984 D250 2.02847 0.00013 0.00141 0.00656 0.00797 2.03644 D251 -2.11411 -0.00002 0.00109 0.00247 0.00356 -2.11055 D252 3.09814 0.00003 0.00021 -0.00129 -0.00109 3.09706 D253 -1.10380 0.00016 0.00061 0.00334 0.00395 -1.09985 D254 1.03680 0.00001 0.00029 -0.00075 -0.00046 1.03635 D255 -3.12684 0.00001 -0.00007 -0.00065 -0.00073 -3.12757 D256 0.02821 0.00005 0.00025 0.00298 0.00323 0.03144 D257 0.00694 -0.00001 0.00014 0.00060 0.00074 0.00768 D258 -3.12120 0.00003 0.00047 0.00423 0.00470 -3.11650 D259 3.11704 -0.00008 -0.00035 -0.00528 -0.00563 3.11141 D260 -0.01973 -0.00003 -0.00038 -0.00452 -0.00490 -0.02464 D261 -0.01110 -0.00004 -0.00003 -0.00164 -0.00167 -0.01277 D262 3.13532 0.00001 -0.00006 -0.00088 -0.00094 3.13438 D263 -0.02691 -0.00005 0.00000 -0.00079 -0.00078 -0.02769 D264 3.12181 -0.00014 -0.00031 -0.00661 -0.00690 3.11491 D265 3.11946 -0.00001 -0.00003 -0.00003 -0.00006 3.11940 D266 -0.01501 -0.00009 -0.00034 -0.00585 -0.00618 -0.02118 D267 0.15898 0.00007 -0.00397 -0.02483 -0.02880 0.13018 D268 -1.91688 0.00000 -0.00418 -0.02756 -0.03174 -1.94862 D269 2.21169 -0.00004 -0.00421 -0.02786 -0.03207 2.17962 D270 -2.99013 0.00016 -0.00364 -0.01871 -0.02235 -3.01247 D271 1.21720 0.00009 -0.00386 -0.02143 -0.02529 1.19191 D272 -0.93741 0.00006 -0.00388 -0.02174 -0.02562 -0.96303 D273 -1.00568 -0.00002 -0.00117 -0.01837 -0.01955 -1.02523 D274 -3.10702 -0.00005 -0.00126 -0.01943 -0.02069 -3.12771 D275 1.09768 -0.00002 -0.00116 -0.01828 -0.01945 1.07824 D276 1.08351 0.00003 -0.00088 -0.01493 -0.01581 1.06770 D277 -1.01782 0.00000 -0.00097 -0.01599 -0.01696 -1.03478 D278 -3.09631 0.00004 -0.00087 -0.01484 -0.01571 -3.11202 D279 3.12606 -0.00001 -0.00093 -0.01554 -0.01647 3.10958 D280 1.02473 -0.00004 -0.00102 -0.01660 -0.01762 1.00711 D281 -1.05376 -0.00001 -0.00092 -0.01545 -0.01637 -1.07013 D282 3.14107 0.00000 0.00157 0.02736 0.02893 -3.11318 D283 1.05398 -0.00001 0.00154 0.02681 0.02835 1.08234 D284 -1.06312 -0.00001 0.00157 0.02719 0.02876 -1.03437 D285 1.06543 0.00003 0.00159 0.02735 0.02895 1.09438 D286 -1.02166 0.00002 0.00156 0.02680 0.02837 -0.99329 D287 -3.13876 0.00002 0.00159 0.02718 0.02877 -3.10999 D288 -0.98348 0.00004 0.00146 0.02616 0.02762 -0.95586 D289 -3.07057 0.00002 0.00143 0.02561 0.02704 -3.04353 D290 1.09551 0.00003 0.00146 0.02599 0.02745 1.12296 D291 -1.10488 0.00002 0.00160 0.02875 0.03035 -1.07454 D292 3.10043 0.00003 0.00167 0.02944 0.03111 3.13154 D293 0.99706 0.00001 0.00157 0.02829 0.02985 1.02691 D294 3.10807 -0.00001 0.00156 0.02813 0.02969 3.13776 D295 1.03020 0.00000 0.00163 0.02882 0.03045 1.06065 D296 -1.07317 -0.00002 0.00153 0.02767 0.02920 -1.04398 D297 1.06943 0.00003 0.00163 0.02883 0.03045 1.09988 D298 -1.00845 0.00005 0.00169 0.02952 0.03121 -0.97724 D299 -3.11182 0.00003 0.00159 0.02837 0.02996 -3.08186 D300 -0.90276 0.00002 -0.00019 -0.00450 -0.00469 -0.90745 D301 -3.00110 0.00001 -0.00018 -0.00470 -0.00488 -3.00598 D302 1.20681 0.00000 -0.00020 -0.00494 -0.00514 1.20166 D303 1.15879 -0.00003 -0.00037 -0.00667 -0.00704 1.15175 D304 -0.93955 -0.00004 -0.00036 -0.00687 -0.00723 -0.94678 D305 -3.01483 -0.00005 -0.00038 -0.00711 -0.00749 -3.02232 D306 -3.07068 0.00001 -0.00018 -0.00429 -0.00448 -3.07516 D307 1.11418 0.00001 -0.00018 -0.00449 -0.00467 1.10950 D308 -0.96111 0.00000 -0.00020 -0.00474 -0.00493 -0.96604 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.531389 0.001800 NO RMS Displacement 0.127450 0.001200 NO Predicted change in Energy=-1.989771D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 13:54:46 2013, MaxMem= 2147483648 cpu: 16.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.11D-02 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 50 0 0.076366 -0.633929 -1.479449 2 15 0 1.855199 0.323027 0.152061 3 6 0 3.187485 0.419918 -1.174296 4 6 0 3.593911 1.720386 -1.594434 5 6 0 4.626630 1.850560 -2.531127 6 1 0 4.939736 2.841887 -2.849897 7 6 0 5.273047 0.732262 -3.052672 8 1 0 6.087931 0.851892 -3.765129 9 6 0 4.860467 -0.537755 -2.664186 10 1 0 5.351926 -1.413932 -3.083862 11 6 0 3.813319 -0.721590 -1.748842 12 6 0 2.901546 2.978015 -1.078441 13 1 0 2.516496 2.748333 -0.078652 14 6 0 1.678245 3.310822 -1.956432 15 1 0 1.985614 3.470483 -2.998867 16 1 0 1.180415 4.220495 -1.594906 17 1 0 0.945896 2.492520 -1.937270 18 6 0 3.818468 4.205450 -0.940536 19 1 0 4.712840 3.967225 -0.351076 20 1 0 3.272819 5.014128 -0.436317 21 1 0 4.141861 4.587737 -1.918023 22 6 0 3.415420 -2.163005 -1.447306 23 1 0 2.544601 -2.150378 -0.794479 24 6 0 4.532841 -2.911665 -0.695725 25 1 0 5.451607 -2.932876 -1.297802 26 1 0 4.227866 -3.947979 -0.497402 27 1 0 4.750482 -2.427832 0.261790 28 6 0 3.007884 -2.922309 -2.726606 29 1 0 2.209915 -2.391886 -3.262472 30 1 0 2.645005 -3.926062 -2.465996 31 1 0 3.859064 -3.037130 -3.409599 32 6 0 2.638584 -0.805777 1.429043 33 6 0 2.133318 -2.064257 1.859599 34 6 0 2.833246 -2.790699 2.833871 35 1 0 2.441386 -3.750513 3.162059 36 6 0 4.021287 -2.318421 3.382078 37 1 0 4.557900 -2.907611 4.123953 38 6 0 4.505937 -1.079065 2.978918 39 1 0 5.428341 -0.694444 3.409998 40 6 0 3.827143 -0.299194 2.033588 41 6 0 0.832346 -2.664289 1.350715 42 1 0 0.648572 -2.239269 0.352472 43 6 0 -0.344102 -2.240164 2.242502 44 1 0 -0.193103 -2.620769 3.261569 45 1 0 -1.289215 -2.641890 1.859199 46 1 0 -0.432004 -1.148753 2.288976 47 6 0 0.861765 -4.190241 1.153543 48 1 0 1.730803 -4.493703 0.557093 49 1 0 -0.050622 -4.508873 0.632896 50 1 0 0.898230 -4.722968 2.112330 51 6 0 4.432095 1.066580 1.709719 52 1 0 3.727510 1.610521 1.076112 53 6 0 5.752055 0.927060 0.927487 54 1 0 6.489809 0.363353 1.515275 55 1 0 6.171548 1.919380 0.713260 56 1 0 5.589893 0.408227 -0.023120 57 6 0 4.621928 1.921548 2.978689 58 1 0 3.675618 2.024765 3.524827 59 1 0 4.978092 2.923486 2.703058 60 1 0 5.361169 1.475627 3.656978 61 15 0 -1.887884 0.177085 -0.249698 62 6 0 -3.467537 -0.241619 -1.108831 63 6 0 -4.333281 0.820475 -1.493740 64 6 0 -5.550955 0.522569 -2.115960 65 1 0 -6.214676 1.338518 -2.396140 66 6 0 -5.916016 -0.792041 -2.393942 67 1 0 -6.863107 -1.007278 -2.886329 68 6 0 -5.057261 -1.829183 -2.043323 69 1 0 -5.339985 -2.855571 -2.268378 70 6 0 -3.838661 -1.588479 -1.392982 71 6 0 -3.992431 2.284385 -1.254279 72 1 0 -2.949182 2.321144 -0.926926 73 6 0 -4.861568 2.888088 -0.135070 74 1 0 -5.924156 2.846790 -0.412026 75 1 0 -4.589363 3.938936 0.030346 76 1 0 -4.724396 2.344213 0.805143 77 6 0 -4.081357 3.123497 -2.542508 78 1 0 -3.452879 2.695370 -3.333698 79 1 0 -3.742814 4.149144 -2.342432 80 1 0 -5.112737 3.177805 -2.914946 81 6 0 -2.993756 -2.809059 -1.036011 82 1 0 -2.172102 -2.470734 -0.397470 83 6 0 -3.779724 -3.868448 -0.236391 84 1 0 -4.216649 -3.437757 0.671068 85 1 0 -3.106712 -4.685712 0.055754 86 1 0 -4.591796 -4.302012 -0.834214 87 6 0 -2.379241 -3.445243 -2.298105 88 1 0 -3.169416 -3.837056 -2.952617 89 1 0 -1.715534 -4.276956 -2.022492 90 1 0 -1.797753 -2.711069 -2.869498 91 6 0 -2.316580 0.989267 1.357341 92 6 0 -1.798820 2.276877 1.679613 93 6 0 -2.283800 2.930387 2.820957 94 1 0 -1.902172 3.921854 3.055352 95 6 0 -3.238076 2.349959 3.649379 96 1 0 -3.607435 2.884922 4.522814 97 6 0 -3.699393 1.069793 3.360549 98 1 0 -4.424934 0.596321 4.018689 99 6 0 -3.246322 0.364333 2.238639 100 6 0 -0.742952 3.022961 0.865639 101 1 0 -0.420059 2.387130 0.035142 102 6 0 -1.299747 4.338559 0.280337 103 1 0 -2.165796 4.167149 -0.366987 104 1 0 -0.523026 4.842756 -0.309354 105 1 0 -1.607208 5.017229 1.087158 106 6 0 0.499516 3.326650 1.728455 107 1 0 1.233675 3.887098 1.136905 108 1 0 0.970390 2.399803 2.073299 109 1 0 0.231227 3.938139 2.600027 110 6 0 -3.794150 -1.044079 2.042241 111 1 0 -3.251762 -1.502536 1.212831 112 6 0 -5.295969 -1.016382 1.694210 113 1 0 -5.860305 -0.561341 2.519777 114 1 0 -5.672467 -2.037041 1.546012 115 1 0 -5.487213 -0.442223 0.783468 116 6 0 -3.556918 -1.932555 3.281212 117 1 0 -2.506446 -1.915389 3.589705 118 1 0 -3.837326 -2.969604 3.052702 119 1 0 -4.171117 -1.599789 4.127900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0743556 0.0416695 0.0394196 Leave Link 202 at Tue Oct 8 13:54:47 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7910.6029336810 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3356277997 Hartrees. Nuclear repulsion after empirical dispersion term = 7910.2673058812 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 13:54:47 2013, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125386 LenP2D= 259838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.07D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1452 1452 1453 1453 1453 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 13:55:00 2013, MaxMem= 2147483648 cpu: 100.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 13:55:00 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.006324 -0.003648 0.006861 Ang= -1.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42059538000 Leave Link 401 at Tue Oct 8 13:55:40 2013, MaxMem= 2147483648 cpu: 314.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.38620907518 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.38620907518 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-02 BMatP= 2.23D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.437 Goal= None Shift= 0.000 GapD= 0.437 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.30D-04 MaxDP=3.46D-02 OVMax= 2.39D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.30D-04 CP: 1.00D+00 E= -2555.41831008864 Delta-E= -0.032101013452 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41831008864 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 2.23D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.172D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.172D-01 0.983D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.26D-05 MaxDP=7.35D-03 DE=-3.21D-02 OVMax= 1.86D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.21D-05 CP: 1.00D+00 9.82D-01 E= -2555.41651291290 Delta-E= 0.001797175733 Rises=F Damp=F DIIS: error= 7.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41831008864 IErMin= 2 ErrMin= 2.79D-04 ErrMax= 7.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 3.33D-04 IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01 Coeff-Com: -0.699D-03 0.711D+00 0.290D+00 Coeff-En: 0.000D+00 0.794D+00 0.206D+00 Coeff: -0.184D-03 0.772D+00 0.228D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=3.81D-03 DE= 1.80D-03 OVMax= 1.19D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.09D-05 CP: 1.00D+00 9.86D-01 6.54D-01 E= -2555.41860198547 Delta-E= -0.002089072570 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41860198547 IErMin= 4 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-05 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.143D-02 0.440D+00 0.109D+00 0.452D+00 Coeff-En: 0.000D+00 0.216D+00 0.000D+00 0.784D+00 Coeff: -0.142D-02 0.440D+00 0.109D+00 0.453D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.27D-03 DE=-2.09D-03 OVMax= 3.51D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 9.90D-01 5.61D-01 1.10D+00 E= -2555.41864049366 Delta-E= -0.000038508186 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41864049366 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 8.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.926D-03 0.240D+00 0.419D-01 0.362D+00 0.357D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.319D+00 0.681D+00 Coeff: -0.925D-03 0.240D+00 0.418D-01 0.362D+00 0.358D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=1.02D-03 DE=-3.85D-05 OVMax= 3.24D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.40D-06 CP: 1.00D+00 9.91D-01 5.69D-01 1.23D+00 9.70D-01 E= -2555.41862827925 Delta-E= 0.000012214410 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2555.41864049366 IErMin= 6 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-03 0.115D+00 0.135D-01 0.215D+00 0.307D+00 0.350D+00 Coeff: -0.488D-03 0.115D+00 0.135D-01 0.215D+00 0.307D+00 0.350D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=7.18D-04 DE= 1.22D-05 OVMax= 1.51D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2555.41940264760 Delta-E= -0.000774368353 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41940264760 IErMin= 1 ErrMin= 4.23D-04 ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-04 BMatP= 2.70D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=7.18D-04 DE=-7.74D-04 OVMax= 2.22D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.01D-04 CP: 9.89D-01 E= -2555.41965772550 Delta-E= -0.000255077899 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41965772550 IErMin= 2 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01 0.989D+00 Coeff: 0.105D-01 0.989D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=1.86D-03 DE=-2.55D-04 OVMax= 4.83D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.39D-06 CP: 9.89D-01 1.00D+00 E= -2555.41961886387 Delta-E= 0.000038861630 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41965772550 IErMin= 2 ErrMin= 2.97D-05 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 2.39D-06 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: 0.319D-03 0.784D+00 0.215D+00 Coeff-En: 0.000D+00 0.859D+00 0.141D+00 Coeff: 0.153D-03 0.823D+00 0.177D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=1.08D-03 DE= 3.89D-05 OVMax= 3.31D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 9.89D-01 1.00D+00 4.40D-01 E= -2555.41965965621 Delta-E= -0.000040792336 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41965965621 IErMin= 4 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03 0.538D+00 0.861D-01 0.376D+00 Coeff: -0.277D-03 0.538D+00 0.861D-01 0.376D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.84D-04 DE=-4.08D-05 OVMax= 4.64D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.78D-07 CP: 9.89D-01 1.00D+00 3.09D-01 6.63D-01 E= -2555.41966111263 Delta-E= -0.000001456421 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41966111263 IErMin= 5 ErrMin= 6.22D-06 ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.295D+00 0.303D-01 0.292D+00 0.383D+00 Coeff: -0.238D-03 0.295D+00 0.303D-01 0.292D+00 0.383D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=6.48D-05 DE=-1.46D-06 OVMax= 1.41D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 9.89D-01 1.00D+00 2.90D-01 6.97D-01 6.46D-01 E= -2555.41966118980 Delta-E= -0.000000077171 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41966118980 IErMin= 6 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-09 BMatP= 7.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.131D+00 0.786D-02 0.155D+00 0.285D+00 0.422D+00 Coeff: -0.133D-03 0.131D+00 0.786D-02 0.155D+00 0.285D+00 0.422D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=1.14D-05 DE=-7.72D-08 OVMax= 3.70D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 9.89D-01 1.00D+00 2.89D-01 6.68D-01 7.20D-01 CP: 7.77D-01 E= -2555.41966120019 Delta-E= -0.000000010390 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.41966120019 IErMin= 7 ErrMin= 6.19D-07 ErrMax= 6.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-10 BMatP= 9.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-04 0.408D-01 0.753D-03 0.568D-01 0.126D+00 0.275D+00 Coeff-Com: 0.501D+00 Coeff: -0.509D-04 0.408D-01 0.753D-03 0.568D-01 0.126D+00 0.275D+00 Coeff: 0.501D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=3.74D-06 DE=-1.04D-08 OVMax= 1.39D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.40D-08 CP: 9.89D-01 1.00D+00 2.89D-01 6.83D-01 7.03D-01 CP: 7.98D-01 7.48D-01 E= -2555.41966120089 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.41966120089 IErMin= 8 ErrMin= 4.27D-07 ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 9.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.757D-02-0.597D-03 0.150D-01 0.438D-01 0.134D+00 Coeff-Com: 0.403D+00 0.397D+00 Coeff: -0.151D-04 0.757D-02-0.597D-03 0.150D-01 0.438D-01 0.134D+00 Coeff: 0.403D+00 0.397D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=2.61D-06 DE=-6.97D-10 OVMax= 5.56D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 9.89D-01 1.00D+00 2.90D-01 6.80D-01 7.09D-01 CP: 8.02D-01 7.49D-01 5.91D-01 E= -2555.41966120105 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 9.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.41966120105 IErMin= 9 ErrMin= 9.95D-08 ErrMax= 9.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-05 0.247D-03-0.426D-03 0.332D-02 0.147D-01 0.572D-01 Coeff-Com: 0.214D+00 0.271D+00 0.440D+00 Coeff: -0.442D-05 0.247D-03-0.426D-03 0.332D-02 0.147D-01 0.572D-01 Coeff: 0.214D+00 0.271D+00 0.440D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=8.11D-07 DE=-1.69D-10 OVMax= 2.06D-06 SCF Done: E(RB97D) = -2555.41966120 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0045 KE= 2.544065938550D+03 PE=-2.178771940432D+04 EE= 8.777966498692D+03 Leave Link 502 at Tue Oct 8 14:14:39 2013, MaxMem= 2147483648 cpu: 9098.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125386 LenP2D= 259838. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 14:14:45 2013, MaxMem= 2147483648 cpu: 46.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 14:14:46 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 14:25:34 2013, MaxMem= 2147483648 cpu: 5182.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.77558027D-01-2.14843395D-01 1.02970040D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000029049 -0.000023730 0.000214920 2 15 -0.000229776 -0.001982517 -0.001121384 3 6 -0.000005772 -0.000623997 -0.000760391 4 6 -0.000237295 0.000194527 -0.000603148 5 6 -0.000174806 0.000148021 -0.000144452 6 1 0.000077550 -0.000008011 0.000015194 7 6 -0.000042355 -0.000040187 -0.000042363 8 1 0.000062537 -0.000016294 0.000029270 9 6 0.000132409 0.000064420 -0.000221786 10 1 0.000088587 -0.000025903 -0.000113770 11 6 -0.000257707 0.000656008 0.000105608 12 6 -0.000096369 0.000419291 -0.000032475 13 1 0.000274834 0.000522701 -0.000437990 14 6 0.000303899 -0.000142065 -0.000217672 15 1 0.000101504 0.000203423 -0.000070722 16 1 0.000074255 0.000001147 0.000077088 17 1 0.000087053 -0.000379728 0.000002322 18 6 0.000239586 -0.000341460 -0.000140456 19 1 0.000119393 -0.000138992 0.000162444 20 1 -0.000176049 0.000009831 0.000008411 21 1 0.000038185 0.000243849 0.000047606 22 6 -0.000219190 0.000056920 0.001021202 23 1 -0.002927301 0.000186573 0.000472576 24 6 -0.000214147 0.000039389 -0.000045771 25 1 -0.000088610 -0.000261437 0.000133596 26 1 -0.000085773 -0.000261515 -0.000128316 27 1 -0.000374488 0.000670804 0.000730627 28 6 0.000128625 0.000212776 -0.000064329 29 1 -0.000009767 0.000043666 -0.000086921 30 1 -0.000122044 -0.000131647 0.000001993 31 1 0.000252409 0.000058016 0.000114826 32 6 0.001546232 0.000043774 -0.000499726 33 6 0.000444652 -0.000506326 -0.000315740 34 6 0.000027824 0.000073265 0.000152684 35 1 0.000033739 -0.000001503 0.000372419 36 6 -0.000019531 -0.000166381 0.000283233 37 1 -0.000010628 -0.000098344 0.000055308 38 6 0.000125516 0.000058730 -0.000177636 39 1 -0.000019684 -0.000041039 0.000066294 40 6 0.000910931 -0.000589174 -0.000047369 41 6 0.001901296 0.001499442 -0.000669046 42 1 0.000395658 0.000575675 -0.000403597 43 6 0.001323611 -0.000083821 -0.000092780 44 1 -0.000195773 -0.000161787 0.000209494 45 1 0.000630764 -0.000116130 -0.000539201 46 1 -0.000053560 0.000190461 -0.000164795 47 6 -0.000194038 0.000322383 -0.000042221 48 1 0.000197179 -0.000247893 0.000040871 49 1 -0.000169610 0.000047180 -0.000253890 50 1 -0.000223402 -0.000159152 -0.000265775 51 6 0.000003231 0.000020793 0.000013775 52 1 -0.000343228 -0.000548156 0.000876574 53 6 0.000009148 -0.000178116 0.000126773 54 1 -0.000131892 -0.000055968 0.000236510 55 1 0.000119830 0.000229125 -0.000039650 56 1 -0.000066528 -0.000370009 0.000785200 57 6 0.000002370 -0.000142786 -0.000108866 58 1 -0.000167753 0.000053782 0.000007540 59 1 0.000109306 0.000121243 0.000013464 60 1 -0.000025051 0.000034597 0.000230648 61 15 -0.000352479 -0.000531647 -0.000060640 62 6 -0.000817045 -0.000588442 -0.000485229 63 6 -0.000069178 -0.000281859 0.000180335 64 6 -0.000327664 -0.000055680 -0.000120109 65 1 -0.000012348 0.000054595 0.000033162 66 6 0.000053706 0.000039395 -0.000205522 67 1 -0.000036636 0.000003071 -0.000078744 68 6 0.000153078 -0.000007156 0.000060691 69 1 0.000040371 -0.000023945 -0.000043582 70 6 -0.000391645 0.000237643 -0.000012677 71 6 -0.000295783 -0.000126875 0.000364695 72 1 0.000272718 0.000137743 0.000769217 73 6 0.000196181 -0.000087921 -0.000202905 74 1 -0.000060760 0.000080631 -0.000118428 75 1 -0.000047254 0.000152724 0.000140960 76 1 -0.000230425 -0.000623359 0.000192857 77 6 -0.000093204 -0.000024454 -0.000174124 78 1 0.000138370 -0.000094329 -0.000022438 79 1 0.000001330 0.000070795 0.000145832 80 1 -0.000003338 0.000110137 -0.000100482 81 6 -0.000433832 0.000070457 0.000339299 82 1 0.000590074 -0.000165092 0.001192105 83 6 -0.000149034 0.000020912 -0.000072977 84 1 0.000100399 -0.000067549 -0.000087275 85 1 0.000113666 -0.000205071 0.000087778 86 1 0.000061378 -0.000001216 0.000027333 87 6 0.000142388 0.000240184 0.000066229 88 1 -0.000017611 0.000006826 -0.000211453 89 1 -0.000007683 -0.000151604 0.000005165 90 1 0.000115944 0.000193270 0.000229751 91 6 0.000045764 0.000408791 0.000723747 92 6 0.000177698 -0.000313399 -0.000399468 93 6 -0.000130818 -0.000022288 -0.000046310 94 1 -0.000032122 0.000036875 -0.000017799 95 6 -0.000028933 0.000071402 0.000208466 96 1 -0.000059482 0.000056797 0.000025983 97 6 -0.000000187 0.000065982 -0.000117774 98 1 -0.000096240 -0.000150467 -0.000024765 99 6 0.000208771 0.000498830 -0.000220148 100 6 -0.000157252 0.000332527 -0.000224992 101 1 0.000138662 -0.000160275 -0.000144600 102 6 -0.000046026 -0.000047862 0.000077129 103 1 -0.000266094 -0.000198756 -0.000290895 104 1 -0.000007374 -0.000062708 0.000084119 105 1 -0.000020991 0.000284770 -0.000042009 106 6 -0.000418468 -0.000092995 0.000060540 107 1 0.000025960 0.000084251 0.000105970 108 1 -0.000181669 0.000243110 0.000005135 109 1 0.000005615 0.000173686 0.000162565 110 6 0.000161217 0.000103729 -0.000165430 111 1 0.000091718 -0.000288200 0.000077320 112 6 0.000230706 -0.000093770 0.000283360 113 1 -0.000071831 -0.000026186 -0.000166992 114 1 -0.000102624 -0.000005943 -0.000160931 115 1 0.000978071 0.000689197 -0.000375851 116 6 -0.000663323 0.000415774 0.000623389 117 1 -0.001151308 0.000382550 -0.000428715 118 1 0.000069476 -0.000159259 -0.000208155 119 1 -0.000241636 0.000233911 0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927301 RMS 0.000377701 Leave Link 716 at Tue Oct 8 14:25:34 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013710433 RMS 0.001612604 Search for a local minimum. Step number 12 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16126D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 DE= 1.71D-03 DEPred=-1.99D-04 R=-8.60D+00 Trust test=-8.60D+00 RLast= 3.66D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92355. Iteration 1 RMS(Cart)= 0.11693969 RMS(Int)= 0.00108751 Iteration 2 RMS(Cart)= 0.00381637 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 ITry= 1 IFail=0 DXMaxC= 4.91D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90668 -0.00148 0.00154 0.00000 0.00154 4.90822 R2 4.63977 0.00288 0.00424 0.00000 0.00424 4.64402 R3 3.55730 -0.00300 -0.00189 0.00000 -0.00189 3.55541 R4 3.54472 -0.00122 -0.00331 0.00000 -0.00331 3.54141 R5 2.69438 0.00015 -0.00202 0.00000 -0.00202 2.69236 R6 2.68900 -0.00457 -0.00251 0.00000 -0.00251 2.68649 R7 2.64619 0.00050 -0.00010 0.00000 -0.00010 2.64609 R8 2.88284 -0.00026 -0.00143 0.00000 -0.00143 2.88141 R9 2.05484 0.00003 0.00028 0.00000 0.00028 2.05512 R10 2.63239 0.00102 0.00045 0.00000 0.00045 2.63284 R11 2.05793 0.00006 0.00019 0.00000 0.00019 2.05812 R12 2.62807 0.00041 0.00034 0.00000 0.00034 2.62841 R13 2.05741 0.00009 0.00015 0.00000 0.00015 2.05757 R14 2.65112 -0.00035 -0.00011 0.00000 -0.00011 2.65101 R15 2.88264 -0.00001 -0.00028 0.00000 -0.00028 2.88235 R16 2.07060 -0.00054 0.00104 0.00000 0.00104 2.07165 R17 2.91416 -0.00005 0.00063 0.00000 0.00063 2.91479 R18 2.90696 0.00000 0.00056 0.00000 0.00056 2.90752 R19 2.07581 0.00017 0.00073 0.00000 0.00073 2.07654 R20 2.07530 -0.00002 0.00090 0.00000 0.00090 2.07620 R21 2.07554 0.00017 0.00084 0.00000 0.00084 2.07638 R22 2.07364 0.00023 0.00090 0.00000 0.00090 2.07454 R23 2.07520 0.00013 0.00077 0.00000 0.00077 2.07597 R24 2.07544 0.00012 0.00082 0.00000 0.00082 2.07626 R25 2.05683 0.00284 0.00252 0.00000 0.00252 2.05935 R26 2.91165 0.00021 0.00021 0.00000 0.00021 2.91185 R27 2.91486 0.00009 0.00030 0.00000 0.00030 2.91516 R28 2.07619 -0.00003 0.00081 0.00000 0.00081 2.07699 R29 2.07551 0.00030 0.00086 0.00000 0.00086 2.07637 R30 2.06862 0.00094 0.00074 0.00000 0.00074 2.06936 R31 2.07462 0.00010 0.00084 0.00000 0.00084 2.07546 R32 2.07622 0.00016 0.00091 0.00000 0.00091 2.07714 R33 2.07368 0.00025 0.00079 0.00000 0.00079 2.07448 R34 2.68876 -0.00312 -0.00283 0.00000 -0.00283 2.68593 R35 2.69561 0.00204 -0.00213 0.00000 -0.00213 2.69348 R36 2.65022 -0.00004 -0.00040 0.00000 -0.00040 2.64981 R37 2.87309 0.00045 -0.00148 0.00000 -0.00148 2.87161 R38 2.05494 -0.00012 0.00043 0.00000 0.00043 2.05537 R39 2.62870 0.00020 0.00021 0.00000 0.00021 2.62891 R40 2.05753 0.00011 0.00020 0.00000 0.00020 2.05773 R41 2.62762 0.00065 0.00075 0.00000 0.00075 2.62837 R42 2.05676 0.00005 0.00020 0.00000 0.00020 2.05696 R43 2.64738 0.00064 -0.00002 0.00000 -0.00002 2.64735 R44 2.88838 -0.00008 -0.00065 0.00000 -0.00065 2.88773 R45 2.07948 0.00079 0.00129 0.00000 0.00129 2.08077 R46 2.90256 -0.00165 0.00004 0.00000 0.00004 2.90260 R47 2.90814 0.00019 0.00043 0.00000 0.00043 2.90856 R48 2.07540 0.00033 0.00077 0.00000 0.00077 2.07617 R49 2.07142 0.00029 0.00056 0.00000 0.00056 2.07199 R50 2.07101 0.00014 0.00094 0.00000 0.00094 2.07195 R51 2.07273 0.00028 0.00088 0.00000 0.00088 2.07362 R52 2.07444 0.00029 0.00096 0.00000 0.00096 2.07540 R53 2.07389 0.00011 0.00099 0.00000 0.00099 2.07488 R54 2.06471 -0.00099 0.00046 0.00000 0.00046 2.06517 R55 2.91143 0.00025 0.00044 0.00000 0.00044 2.91187 R56 2.91367 0.00017 0.00043 0.00000 0.00043 2.91410 R57 2.07659 0.00019 0.00078 0.00000 0.00078 2.07737 R58 2.07575 0.00022 0.00083 0.00000 0.00083 2.07658 R59 2.06935 -0.00058 0.00086 0.00000 0.00086 2.07021 R60 2.07390 0.00017 0.00091 0.00000 0.00091 2.07482 R61 2.07587 0.00015 0.00092 0.00000 0.00092 2.07679 R62 2.07474 0.00015 0.00084 0.00000 0.00084 2.07558 R63 3.48895 -0.00162 -0.00561 0.00000 -0.00561 3.48335 R64 3.49778 0.00166 -0.00212 0.00000 -0.00212 3.49566 R65 2.68960 -0.00143 -0.00241 0.00000 -0.00241 2.68719 R66 2.69411 -0.00160 -0.00324 0.00000 -0.00324 2.69087 R67 2.64469 0.00036 0.00001 0.00000 0.00001 2.64470 R68 2.87621 0.00019 0.00028 0.00000 0.00028 2.87649 R69 2.05694 0.00004 0.00006 0.00000 0.00006 2.05700 R70 2.63123 0.00067 0.00071 0.00000 0.00071 2.63194 R71 2.05777 0.00009 0.00018 0.00000 0.00018 2.05794 R72 2.62941 0.00065 0.00063 0.00000 0.00063 2.63003 R73 2.05629 0.00004 0.00023 0.00000 0.00023 2.05652 R74 2.64957 0.00005 -0.00031 0.00000 -0.00031 2.64926 R75 2.88523 0.00064 -0.00093 0.00000 -0.00093 2.88430 R76 2.06740 0.00076 0.00120 0.00000 0.00120 2.06860 R77 2.91072 -0.00002 0.00081 0.00000 0.00081 2.91153 R78 2.91015 0.00012 0.00047 0.00000 0.00047 2.91062 R79 2.07655 0.00015 0.00080 0.00000 0.00080 2.07735 R80 2.07504 0.00020 0.00091 0.00000 0.00091 2.07595 R81 2.06890 0.00064 0.00107 0.00000 0.00107 2.06996 R82 2.07376 0.00016 0.00081 0.00000 0.00081 2.07457 R83 2.07577 0.00015 0.00084 0.00000 0.00084 2.07661 R84 2.07475 0.00012 0.00099 0.00000 0.00099 2.07574 R85 2.06777 0.00124 0.00112 0.00000 0.00112 2.06889 R86 2.91499 0.00007 -0.00005 0.00000 -0.00005 2.91493 R87 2.91241 0.00007 0.00020 0.00000 0.00020 2.91261 R88 2.06999 -0.00014 0.00126 0.00000 0.00126 2.07125 R89 2.07545 0.00024 0.00083 0.00000 0.00083 2.07628 R90 2.07425 -0.00003 0.00100 0.00000 0.00100 2.07526 R91 2.07550 0.00021 0.00065 0.00000 0.00065 2.07615 R92 2.07717 0.00013 0.00089 0.00000 0.00089 2.07806 R93 2.07322 0.00026 0.00125 0.00000 0.00125 2.07447 R94 2.69236 0.00026 -0.00299 0.00000 -0.00299 2.68937 R95 2.69354 0.00050 -0.00146 0.00000 -0.00146 2.69208 R96 2.64895 0.00024 -0.00044 0.00000 -0.00044 2.64851 R97 2.88705 -0.00066 -0.00233 0.00000 -0.00233 2.88472 R98 2.05589 0.00001 0.00026 0.00000 0.00026 2.05615 R99 2.62789 -0.00047 0.00050 0.00000 0.00050 2.62839 R100 2.05755 0.00008 0.00018 0.00000 0.00018 2.05773 R101 2.62873 -0.00039 0.00051 0.00000 0.00051 2.62924 R102 2.05601 0.00015 0.00017 0.00000 0.00017 2.05618 R103 2.64672 0.00005 0.00009 0.00000 0.00009 2.64680 R104 2.87978 -0.00053 -0.00023 0.00000 -0.00023 2.87955 R105 2.06860 0.00025 0.00065 0.00000 0.00065 2.06924 R106 2.91741 0.00000 -0.00040 0.00000 -0.00040 2.91701 R107 2.91557 0.00020 0.00033 0.00000 0.00033 2.91590 R108 2.06875 0.00029 0.00183 0.00000 0.00183 2.07059 R109 2.07461 -0.00001 0.00093 0.00000 0.00093 2.07554 R110 2.07533 0.00015 0.00074 0.00000 0.00074 2.07607 R111 2.07270 0.00008 0.00089 0.00000 0.00089 2.07358 R112 2.06982 -0.00024 0.00109 0.00000 0.00109 2.07092 R113 2.07486 0.00016 0.00091 0.00000 0.00091 2.07577 R114 2.06343 0.00017 0.00114 0.00000 0.00114 2.06456 R115 2.91371 -0.00005 0.00008 0.00000 0.00008 2.91379 R116 2.91577 0.00031 0.00019 0.00000 0.00019 2.91596 R117 2.07621 0.00001 0.00082 0.00000 0.00082 2.07702 R118 2.07479 0.00012 0.00101 0.00000 0.00101 2.07581 R119 2.06636 0.00115 0.00083 0.00000 0.00083 2.06720 R120 2.06919 -0.00099 0.00060 0.00000 0.00060 2.06979 R121 2.07553 0.00025 0.00088 0.00000 0.00088 2.07642 R122 2.07427 0.00029 0.00080 0.00000 0.00080 2.07507 A1 1.68265 0.00736 0.00052 0.00000 0.00052 1.68317 A2 1.63194 0.00314 -0.00896 0.00000 -0.00894 1.62300 A3 2.08528 -0.00629 -0.01306 0.00000 -0.01305 2.07224 A4 1.78756 -0.00637 -0.01493 0.00000 -0.01492 1.77264 A5 2.04464 0.00985 0.00596 0.00000 0.00596 2.05060 A6 2.15853 -0.01169 -0.00737 0.00000 -0.00737 2.15116 A7 2.07984 0.00183 0.00145 0.00000 0.00145 2.08129 A8 2.08532 -0.00196 -0.00065 0.00000 -0.00065 2.08467 A9 2.12102 0.00235 -0.00068 0.00000 -0.00068 2.12034 A10 2.07640 -0.00041 0.00130 0.00000 0.00130 2.07770 A11 2.08657 -0.00005 -0.00041 0.00000 -0.00041 2.08616 A12 2.11537 0.00023 -0.00033 0.00000 -0.00033 2.11503 A13 2.08118 -0.00018 0.00075 0.00000 0.00075 2.08192 A14 2.09901 -0.00007 -0.00023 0.00000 -0.00023 2.09879 A15 2.08388 0.00015 0.00044 0.00000 0.00044 2.08433 A16 2.10025 -0.00009 -0.00021 0.00000 -0.00021 2.10003 A17 2.08671 0.00068 0.00096 0.00000 0.00096 2.08766 A18 2.12159 -0.00142 -0.00131 0.00000 -0.00131 2.12028 A19 2.07485 0.00075 0.00035 0.00000 0.00035 2.07520 A20 2.07899 0.00118 0.00043 0.00000 0.00043 2.07942 A21 2.16940 -0.00656 -0.00398 0.00000 -0.00398 2.16542 A22 2.03475 0.00539 0.00357 0.00000 0.00357 2.03833 A23 1.87057 0.00031 0.00283 0.00000 0.00283 1.87341 A24 1.92342 -0.00074 -0.00189 0.00000 -0.00189 1.92153 A25 2.00159 0.00009 -0.00132 0.00000 -0.00132 2.00027 A26 1.86082 -0.00001 0.00185 0.00000 0.00185 1.86267 A27 1.87017 -0.00018 -0.00031 0.00000 -0.00031 1.86987 A28 1.93016 0.00054 -0.00072 0.00000 -0.00072 1.92944 A29 1.92805 0.00019 -0.00016 0.00000 -0.00016 1.92789 A30 1.92937 -0.00005 0.00016 0.00000 0.00016 1.92953 A31 1.93715 -0.00040 -0.00035 0.00000 -0.00035 1.93680 A32 1.89532 -0.00008 0.00012 0.00000 0.00012 1.89544 A33 1.88749 0.00008 -0.00024 0.00000 -0.00024 1.88725 A34 1.88508 0.00027 0.00048 0.00000 0.00048 1.88556 A35 1.93987 -0.00003 -0.00006 0.00000 -0.00006 1.93981 A36 1.90983 -0.00020 -0.00090 0.00000 -0.00090 1.90893 A37 1.95354 0.00028 0.00066 0.00000 0.00066 1.95420 A38 1.89463 0.00007 -0.00001 0.00000 -0.00001 1.89462 A39 1.88985 -0.00007 0.00008 0.00000 0.00008 1.88994 A40 1.87406 -0.00005 0.00023 0.00000 0.00023 1.87429 A41 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0.00000 -0.02535 1.09761 D291 -1.07454 0.00005 -0.02803 0.00000 -0.02803 -1.10256 D292 3.13154 -0.00010 -0.02873 0.00000 -0.02873 3.10281 D293 1.02691 0.00006 -0.02757 0.00000 -0.02757 0.99934 D294 3.13776 0.00042 -0.02742 0.00000 -0.02742 3.11034 D295 1.06065 0.00026 -0.02812 0.00000 -0.02812 1.03253 D296 -1.04398 0.00042 -0.02696 0.00000 -0.02696 -1.07094 D297 1.09988 -0.00026 -0.02812 0.00000 -0.02812 1.07175 D298 -0.97724 -0.00042 -0.02882 0.00000 -0.02882 -1.00606 D299 -3.08186 -0.00026 -0.02767 0.00000 -0.02767 -3.10953 D300 -0.90745 -0.00009 0.00433 0.00000 0.00433 -0.90312 D301 -3.00598 -0.00047 0.00451 0.00000 0.00451 -3.00147 D302 1.20166 -0.00031 0.00475 0.00000 0.00475 1.20641 D303 1.15175 0.00064 0.00650 0.00000 0.00650 1.15825 D304 -0.94678 0.00027 0.00668 0.00000 0.00668 -0.94010 D305 -3.02232 0.00042 0.00692 0.00000 0.00692 -3.01540 D306 -3.07516 0.00049 0.00414 0.00000 0.00414 -3.07102 D307 1.10950 0.00012 0.00432 0.00000 0.00432 1.11382 D308 -0.96604 0.00027 0.00456 0.00000 0.00456 -0.96149 Item Value Threshold Converged? Maximum Force 0.013710 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.491295 0.001800 NO RMS Displacement 0.117699 0.001200 NO Predicted change in Energy=-1.056413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 14:25:36 2013, MaxMem= 2147483648 cpu: 12.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.88D-02 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 50 0 0.106361 -0.562138 -1.499787 2 15 0 1.859649 0.375075 0.171644 3 6 0 3.210070 0.453013 -1.136069 4 6 0 3.623255 1.742666 -1.578721 5 6 0 4.666859 1.850410 -2.506073 6 1 0 4.985252 2.834264 -2.842761 7 6 0 5.317007 0.719344 -2.995069 8 1 0 6.140089 0.821744 -3.700910 9 6 0 4.898264 -0.541293 -2.582715 10 1 0 5.392805 -1.427919 -2.976218 11 6 0 3.839648 -0.701483 -1.676253 12 6 0 2.926126 3.010751 -1.098193 13 1 0 2.532851 2.807350 -0.095313 14 6 0 1.711424 3.320737 -1.996819 15 1 0 2.033564 3.487327 -3.034105 16 1 0 1.189591 4.220559 -1.643121 17 1 0 0.995068 2.487609 -1.990860 18 6 0 3.842165 4.241722 -0.984840 19 1 0 4.742000 4.013085 -0.399022 20 1 0 3.298377 5.056020 -0.486805 21 1 0 4.157153 4.611767 -1.970237 22 6 0 3.433063 -2.132632 -1.340145 23 1 0 2.543619 -2.100878 -0.711288 24 6 0 4.529080 -2.856083 -0.534109 25 1 0 5.454905 -2.926105 -1.122295 26 1 0 4.203688 -3.874844 -0.282049 27 1 0 4.742927 -2.322229 0.397784 28 6 0 3.060068 -2.932697 -2.605252 29 1 0 2.272434 -2.422907 -3.176197 30 1 0 2.694784 -3.929887 -2.321776 31 1 0 3.927830 -3.065078 -3.264460 32 6 0 2.619623 -0.789912 1.427530 33 6 0 2.103943 -2.059757 1.804022 34 6 0 2.780099 -2.820068 2.768888 35 1 0 2.378204 -3.789108 3.056009 36 6 0 3.957761 -2.369257 3.356435 37 1 0 4.476665 -2.983136 4.091011 38 6 0 4.456288 -1.120598 3.000278 39 1 0 5.371728 -0.753268 3.460561 40 6 0 3.800007 -0.309223 2.065644 41 6 0 0.818731 -2.640224 1.237949 42 1 0 0.637589 -2.150317 0.268625 43 6 0 -0.375160 -2.296309 2.141063 44 1 0 -0.218848 -2.721455 3.142001 45 1 0 -1.304750 -2.708417 1.730905 46 1 0 -0.497510 -1.211141 2.239044 47 6 0 0.874425 -4.148438 0.936028 48 1 0 1.753011 -4.395968 0.327005 49 1 0 -0.029408 -4.442895 0.385988 50 1 0 0.911999 -4.747293 1.855547 51 6 0 4.416122 1.062548 1.793983 52 1 0 3.739991 1.622741 1.143340 53 6 0 5.766671 0.938137 1.062617 54 1 0 6.492170 0.392201 1.682338 55 1 0 6.176819 1.936098 0.854318 56 1 0 5.647506 0.408040 0.111335 57 6 0 4.554582 1.889471 3.088209 58 1 0 3.584061 1.991803 3.591301 59 1 0 4.932731 2.893402 2.849666 60 1 0 5.257118 1.422434 3.791553 61 15 0 -1.880824 0.195394 -0.268290 62 6 0 -3.447295 -0.323528 -1.089671 63 6 0 -4.381463 0.679379 -1.468609 64 6 0 -5.592402 0.299462 -2.058467 65 1 0 -6.310817 1.069885 -2.332690 66 6 0 -5.882870 -1.039286 -2.309817 67 1 0 -6.825601 -1.318595 -2.778005 68 6 0 -4.957193 -2.018279 -1.960999 69 1 0 -5.183150 -3.063902 -2.160836 70 6 0 -3.743190 -1.693812 -1.339449 71 6 0 -4.125885 2.163312 -1.245842 72 1 0 -3.081781 2.270990 -0.935168 73 6 0 -5.011089 2.720727 -0.114689 74 1 0 -6.074266 2.625074 -0.377247 75 1 0 -4.790532 3.784529 0.048046 76 1 0 -4.832418 2.183907 0.823263 77 6 0 -4.292128 2.983897 -2.538636 78 1 0 -3.654532 2.587864 -3.339776 79 1 0 -4.012406 4.030246 -2.352950 80 1 0 -5.332721 2.972188 -2.890188 81 6 0 -2.821844 -2.852196 -0.966782 82 1 0 -2.009718 -2.451833 -0.351337 83 6 0 -3.532306 -3.933016 -0.126289 84 1 0 -3.996764 -3.500021 0.767095 85 1 0 -2.802873 -4.690175 0.192805 86 1 0 -4.313705 -4.443824 -0.704637 87 6 0 -2.188340 -3.483869 -2.221863 88 1 0 -2.963634 -3.923726 -2.864107 89 1 0 -1.485170 -4.279110 -1.934810 90 1 0 -1.643653 -2.733921 -2.810065 91 6 0 -2.331679 1.039321 1.314860 92 6 0 -1.856088 2.351757 1.591788 93 6 0 -2.364971 3.030776 2.707253 94 1 0 -2.013256 4.040721 2.907745 95 6 0 -3.307240 2.451799 3.550747 96 1 0 -3.696971 3.005933 4.403246 97 6 0 -3.733437 1.150900 3.302093 98 1 0 -4.452725 0.681077 3.969789 99 6 0 -3.252743 0.420259 2.208084 100 6 0 -0.824823 3.097261 0.748579 101 1 0 -0.482464 2.438908 -0.056639 102 6 0 -1.426223 4.366579 0.108346 103 1 0 -2.296237 4.137122 -0.516953 104 1 0 -0.671834 4.861842 -0.517702 105 1 0 -1.742444 5.076412 0.884930 106 6 0 0.408006 3.474907 1.596198 107 1 0 1.135235 4.010524 0.973060 108 1 0 0.893371 2.578874 1.999314 109 1 0 0.124990 4.134386 2.427810 110 6 0 -3.766997 -1.005086 2.047222 111 1 0 -3.189939 -1.483381 1.252340 112 6 0 -5.256266 -1.021173 1.648090 113 1 0 -5.861380 -0.572927 2.448692 114 1 0 -5.599256 -2.053886 1.498104 115 1 0 -5.430426 -0.461684 0.724356 116 6 0 -3.556196 -1.841458 3.326705 117 1 0 -2.518278 -1.788293 3.672468 118 1 0 -3.804904 -2.892900 3.126813 119 1 0 -4.208958 -1.492771 4.137936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749595 0.0419327 0.0392817 Leave Link 202 at Tue Oct 8 14:25:36 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7925.8221047792 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3400242286 Hartrees. Nuclear repulsion after empirical dispersion term = 7925.4820805506 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 14:25:36 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125566 LenP2D= 260309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.99D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1449 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 14:25:49 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 14:25:50 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000394 -0.000288 0.000532 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.005929 0.003358 -0.006329 Ang= 1.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 7.65D-02 Max alpha theta= 1.932 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 14:26:06 2013, MaxMem= 2147483648 cpu: 130.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41972430444 DIIS: error= 3.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41972430444 IErMin= 1 ErrMin= 3.65D-04 ErrMax= 3.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 71.480 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=2.84D-02 OVMax= 1.43D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.14D-04 CP: 1.00D+00 E= -2555.42014293004 Delta-E= -0.000418625605 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42014293004 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 2.68D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-02 0.992D+00 Coeff: 0.812D-02 0.992D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=5.81D-03 DE=-4.19D-04 OVMax= 4.84D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.79D-05 CP: 1.00D+00 9.91D-01 E= -2555.42009954804 Delta-E= 0.000043382006 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42014293004 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02 0.481D+00 0.518D+00 Coeff: 0.132D-02 0.481D+00 0.518D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=7.22D-04 DE= 4.34D-05 OVMax= 5.49D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42112374785 Delta-E= -0.001024199813 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42112374785 IErMin= 1 ErrMin= 3.94D-04 ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=7.22D-04 DE=-1.02D-03 OVMax= 2.59D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.10D-04 CP: 9.89D-01 E= -2555.42137561144 Delta-E= -0.000251863587 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42137561144 IErMin= 2 ErrMin= 7.01D-05 ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 2.78D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01 0.949D+00 Coeff: 0.506D-01 0.949D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=3.09D-03 DE=-2.52D-04 OVMax= 6.10D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 9.89D-01 1.00D+00 E= -2555.42123239592 Delta-E= 0.000143215513 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42137561144 IErMin= 2 ErrMin= 7.01D-05 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.17D-05 IDIUse=3 WtCom= 3.80D-01 WtEn= 6.20D-01 Coeff-Com: 0.179D-02 0.767D+00 0.231D+00 Coeff-En: 0.000D+00 0.845D+00 0.155D+00 Coeff: 0.679D-03 0.815D+00 0.184D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=1.90D-03 DE= 1.43D-04 OVMax= 4.74D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 9.89D-01 1.00D+00 4.12D-01 E= -2555.42138268239 Delta-E= -0.000150286462 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42138268239 IErMin= 4 ErrMin= 4.06D-05 ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.571D+00 0.109D+00 0.319D+00 Coeff: -0.205D-03 0.571D+00 0.109D+00 0.319D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.93D-04 DE=-1.50D-04 OVMax= 6.67D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.68D-07 CP: 9.89D-01 1.00D+00 2.83D-01 5.11D-01 E= -2555.42139009867 Delta-E= -0.000007416284 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42139009867 IErMin= 5 ErrMin= 5.01D-06 ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 6.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.311D+00 0.494D-01 0.217D+00 0.422D+00 Coeff: -0.240D-03 0.311D+00 0.494D-01 0.217D+00 0.422D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=9.03D-05 DE=-7.42D-06 OVMax= 1.17D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 9.89D-01 1.00D+00 2.65D-01 4.83D-01 7.28D-01 E= -2555.42139018958 Delta-E= -0.000000090909 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42139018958 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 7.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.138D+00 0.189D-01 0.108D+00 0.276D+00 0.460D+00 Coeff: -0.133D-03 0.138D+00 0.189D-01 0.108D+00 0.276D+00 0.460D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=1.32D-05 DE=-9.09D-08 OVMax= 3.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.33D-08 CP: 9.89D-01 1.00D+00 2.63D-01 4.85D-01 7.09D-01 CP: 8.45D-01 E= -2555.42139019680 Delta-E= -0.000000007218 Rises=F Damp=F DIIS: error= 8.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42139019680 IErMin= 7 ErrMin= 8.06D-07 ErrMax= 8.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 7.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-04 0.533D-01 0.654D-02 0.442D-01 0.131D+00 0.329D+00 Coeff-Com: 0.436D+00 Coeff: -0.613D-04 0.533D-01 0.654D-02 0.442D-01 0.131D+00 0.329D+00 Coeff: 0.436D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=3.80D-06 DE=-7.22D-09 OVMax= 1.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 9.89D-01 1.00D+00 2.64D-01 4.89D-01 7.09D-01 CP: 8.76D-01 7.50D-01 E= -2555.42139019876 Delta-E= -0.000000001959 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42139019876 IErMin= 8 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-04 0.946D-02 0.769D-03 0.954D-02 0.406D-01 0.155D+00 Coeff-Com: 0.340D+00 0.445D+00 Coeff: -0.165D-04 0.946D-02 0.769D-03 0.954D-02 0.406D-01 0.155D+00 Coeff: 0.340D+00 0.445D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.38D-06 DE=-1.96D-09 OVMax= 8.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 9.89D-01 1.00D+00 2.63D-01 4.86D-01 7.12D-01 CP: 8.84D-01 8.26D-01 6.20D-01 E= -2555.42139019878 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42139019878 IErMin= 9 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-11 BMatP= 4.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-05 0.141D-02-0.261D-04 0.211D-02 0.150D-01 0.732D-01 Coeff-Com: 0.189D+00 0.320D+00 0.399D+00 Coeff: -0.605D-05 0.141D-02-0.261D-04 0.211D-02 0.150D-01 0.732D-01 Coeff: 0.189D+00 0.320D+00 0.399D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.46D-09 MaxDP=9.70D-07 DE=-2.36D-11 OVMax= 2.49D-06 SCF Done: E(RB97D) = -2555.42139020 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0045 KE= 2.544078071463D+03 PE=-2.181812942511D+04 EE= 8.793147882899D+03 Leave Link 502 at Tue Oct 8 14:43:21 2013, MaxMem= 2147483648 cpu: 8264.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125566 LenP2D= 260309. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 14:43:27 2013, MaxMem= 2147483648 cpu: 47.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 14:43:27 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 14:54:22 2013, MaxMem= 2147483648 cpu: 5231.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.80644562D-01-2.41048952D-01 1.19839629D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000158140 0.000377892 0.000137130 2 15 0.000388781 -0.000436102 -0.000360361 3 6 -0.000363277 -0.000106947 -0.000182669 4 6 -0.000134567 0.000175611 -0.000010622 5 6 0.000017123 0.000072237 0.000014411 6 1 0.000053070 -0.000037537 -0.000013348 7 6 0.000164463 -0.000005326 0.000018331 8 1 0.000011336 -0.000008646 0.000012860 9 6 -0.000009615 0.000003454 -0.000081272 10 1 0.000036502 -0.000007495 -0.000012816 11 6 0.000101432 -0.000114103 0.000075847 12 6 0.000094555 0.000408890 0.000092114 13 1 0.000206179 -0.000083471 -0.000135609 14 6 -0.000062687 0.000027605 0.000025101 15 1 -0.000073623 -0.000027984 0.000011183 16 1 0.000093572 -0.000113465 -0.000015477 17 1 0.000002757 0.000076122 0.000066258 18 6 -0.000080178 0.000004169 0.000055731 19 1 -0.000025575 0.000052265 -0.000081375 20 1 0.000088970 -0.000040815 -0.000006650 21 1 -0.000085303 -0.000042402 0.000025066 22 6 -0.000120641 -0.000199472 -0.000111687 23 1 0.000143906 0.000105128 0.000074224 24 6 -0.000071858 -0.000046665 -0.000001441 25 1 -0.000112175 0.000021271 0.000022720 26 1 0.000053260 0.000055793 0.000035336 27 1 -0.000041178 -0.000023803 -0.000016619 28 6 -0.000024299 -0.000092925 -0.000121011 29 1 0.000029726 -0.000054685 0.000072560 30 1 0.000069018 0.000092710 0.000015680 31 1 -0.000078298 0.000038286 0.000040128 32 6 -0.000203143 0.000363462 -0.000230071 33 6 -0.000152974 -0.000133297 0.000013410 34 6 0.000051733 -0.000051722 -0.000059311 35 1 0.000024695 -0.000005756 0.000131503 36 6 -0.000006140 -0.000062069 0.000157851 37 1 0.000019547 -0.000021956 -0.000000281 38 6 -0.000018788 -0.000029888 0.000062105 39 1 -0.000016386 -0.000062034 0.000012941 40 6 0.000194923 0.000060855 0.000114507 41 6 -0.000081875 -0.000043076 -0.000381808 42 1 0.000143151 -0.000130889 0.000200919 43 6 0.000043252 0.000066629 -0.000027191 44 1 0.000045611 0.000035337 -0.000043604 45 1 0.000016583 0.000088254 -0.000058922 46 1 -0.000022088 -0.000088913 -0.000028080 47 6 -0.000062329 -0.000005338 -0.000125808 48 1 -0.000100773 -0.000005527 -0.000014582 49 1 0.000032108 -0.000065640 0.000098077 50 1 0.000021666 0.000126609 -0.000074322 51 6 0.000204028 0.000052145 0.000381872 52 1 -0.000189350 -0.000128755 -0.000065992 53 6 0.000042137 0.000033129 -0.000009869 54 1 -0.000039802 0.000037699 -0.000078638 55 1 -0.000016087 -0.000106522 -0.000009791 56 1 -0.000020335 0.000033165 0.000187123 57 6 0.000044796 0.000140723 0.000040617 58 1 0.000093883 -0.000042236 0.000059824 59 1 -0.000061095 -0.000102140 -0.000024727 60 1 0.000017689 0.000070851 -0.000064760 61 15 0.000156582 -0.000317198 0.000507332 62 6 0.000223585 -0.000122033 0.000197656 63 6 -0.000079181 0.000123774 0.000006092 64 6 -0.000005297 0.000057793 0.000001578 65 1 0.000004005 0.000021204 -0.000068050 66 6 0.000005094 0.000013886 -0.000160268 67 1 -0.000026298 0.000002501 -0.000007623 68 6 -0.000035783 -0.000044908 -0.000002725 69 1 -0.000008386 0.000046342 -0.000061028 70 6 0.000040963 -0.000036793 -0.000209792 71 6 -0.000274609 0.000268700 -0.000045864 72 1 0.000133179 -0.000111127 -0.000217111 73 6 0.000087959 0.000025339 0.000077047 74 1 0.000054490 -0.000053427 0.000066148 75 1 -0.000056182 -0.000077353 -0.000069618 76 1 0.000010621 0.000093841 -0.000063058 77 6 0.000037560 0.000107679 0.000060809 78 1 -0.000088383 0.000021716 0.000021573 79 1 -0.000006484 -0.000064484 -0.000077650 80 1 0.000065405 -0.000020684 0.000122672 81 6 -0.000060288 -0.000314230 -0.000019906 82 1 -0.000179815 0.000115847 -0.000010178 83 6 -0.000064657 -0.000156905 0.000035292 84 1 0.000126896 -0.000057939 -0.000050278 85 1 -0.000078377 0.000042363 -0.000096253 86 1 0.000036014 0.000034209 0.000149167 87 6 0.000088865 -0.000002261 0.000019406 88 1 -0.000048545 0.000009224 0.000057706 89 1 0.000011116 0.000099517 -0.000079541 90 1 -0.000098740 -0.000127190 -0.000137780 91 6 0.000167939 -0.000021239 -0.000219620 92 6 0.000040464 -0.000136902 0.000169092 93 6 -0.000073579 0.000054532 0.000032851 94 1 -0.000049812 0.000009029 -0.000015638 95 6 -0.000082589 0.000075026 0.000080281 96 1 -0.000011620 0.000016501 -0.000003777 97 6 -0.000042992 -0.000070096 -0.000007590 98 1 -0.000027862 -0.000004355 0.000018334 99 6 0.000004968 0.000015863 -0.000117776 100 6 0.000122440 0.000239950 0.000105348 101 1 -0.000081851 -0.000034023 0.000056135 102 6 0.000077486 0.000120027 -0.000092282 103 1 0.000050747 0.000070302 0.000242592 104 1 -0.000138099 -0.000016481 -0.000029883 105 1 0.000047346 -0.000047550 -0.000034821 106 6 0.000047957 0.000034097 0.000063569 107 1 -0.000142215 -0.000021971 0.000043369 108 1 -0.000003830 0.000173739 -0.000068075 109 1 0.000108741 -0.000052748 -0.000039594 110 6 -0.000108129 -0.000112589 -0.000089284 111 1 -0.000096247 -0.000040117 0.000232358 112 6 0.000061365 -0.000016807 -0.000057206 113 1 0.000097591 -0.000025364 -0.000028877 114 1 -0.000030539 0.000133298 0.000041848 115 1 0.000029161 -0.000019073 -0.000023685 116 6 -0.000056140 -0.000137334 0.000037600 117 1 -0.000075493 0.000033648 -0.000098056 118 1 -0.000001239 0.000081728 0.000059412 119 1 0.000076853 0.000028817 -0.000009092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507332 RMS 0.000112234 Leave Link 716 at Tue Oct 8 14:54:22 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989251 RMS 0.000153245 Search for a local minimum. Step number 13 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15325D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00191 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00245 0.00331 0.00346 0.00376 Eigenvalues --- 0.00380 0.00381 0.00388 0.00393 0.00416 Eigenvalues --- 0.00424 0.00582 0.00735 0.01106 0.01129 Eigenvalues --- 0.01199 0.01208 0.01213 0.01218 0.01257 Eigenvalues --- 0.01275 0.01286 0.01294 0.01469 0.01550 Eigenvalues --- 0.01711 0.01734 0.01759 0.01884 0.01904 Eigenvalues --- 0.01933 0.01950 0.02042 0.02046 0.02048 Eigenvalues --- 0.02052 0.02054 0.02060 0.02063 0.02064 Eigenvalues --- 0.02085 0.02085 0.02093 0.02095 0.02115 Eigenvalues --- 0.02118 0.02130 0.02132 0.02384 0.03337 Eigenvalues --- 0.03507 0.03584 0.03617 0.03654 0.03660 Eigenvalues --- 0.03772 0.04045 0.04601 0.04757 0.04820 Eigenvalues --- 0.04833 0.04841 0.04860 0.04871 0.04907 Eigenvalues --- 0.05087 0.05326 0.05355 0.05360 0.05365 Eigenvalues --- 0.05381 0.05395 0.05401 0.05402 0.05406 Eigenvalues --- 0.05424 0.05433 0.05449 0.05469 0.05473 Eigenvalues --- 0.05475 0.05481 0.05487 0.05496 0.05510 Eigenvalues --- 0.05535 0.05537 0.05543 0.05555 0.05565 Eigenvalues --- 0.05568 0.05571 0.05573 0.05575 0.05575 Eigenvalues --- 0.05578 0.05583 0.05584 0.05596 0.05604 Eigenvalues --- 0.05609 0.05624 0.05637 0.05640 0.05661 Eigenvalues --- 0.05997 0.07212 0.07876 0.10148 0.10880 Eigenvalues --- 0.13598 0.15734 0.15807 0.15989 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16014 0.16036 0.16045 Eigenvalues --- 0.16077 0.16219 0.16666 0.16722 0.16806 Eigenvalues --- 0.16944 0.16975 0.17036 0.17347 0.17724 Eigenvalues --- 0.18106 0.18269 0.18315 0.18373 0.18399 Eigenvalues --- 0.18438 0.18736 0.18951 0.20611 0.20946 Eigenvalues --- 0.22042 0.22079 0.22091 0.22120 0.22335 Eigenvalues --- 0.22544 0.23296 0.23430 0.23447 0.23467 Eigenvalues --- 0.23647 0.24158 0.24685 0.24846 0.24871 Eigenvalues --- 0.24905 0.24918 0.24924 0.24957 0.24969 Eigenvalues --- 0.24988 0.24997 0.24997 0.24998 0.25039 Eigenvalues --- 0.27922 0.27966 0.27991 0.28026 0.28036 Eigenvalues --- 0.28055 0.28075 0.28101 0.28153 0.28176 Eigenvalues --- 0.28182 0.28204 0.28233 0.28310 0.28353 Eigenvalues --- 0.28428 0.29017 0.29287 0.29389 0.29445 Eigenvalues --- 0.29499 0.29673 0.29822 0.29963 0.32241 Eigenvalues --- 0.32879 0.33212 0.33306 0.33319 0.33351 Eigenvalues --- 0.33353 0.33364 0.33367 0.33369 0.33388 Eigenvalues --- 0.33392 0.33398 0.33400 0.33403 0.33408 Eigenvalues --- 0.33412 0.33414 0.33416 0.33422 0.33425 Eigenvalues --- 0.33429 0.33431 0.33435 0.33439 0.33440 Eigenvalues --- 0.33443 0.33447 0.33451 0.33457 0.33469 Eigenvalues --- 0.33475 0.33486 0.33494 0.33498 0.33502 Eigenvalues --- 0.33511 0.33516 0.33551 0.33560 0.33594 Eigenvalues --- 0.33656 0.33673 0.33702 0.33724 0.33757 Eigenvalues --- 0.33770 0.33788 0.33810 0.33846 0.33875 Eigenvalues --- 0.33903 0.33957 0.34040 0.34127 0.34245 Eigenvalues --- 0.34539 0.34552 0.34559 0.34568 0.34584 Eigenvalues --- 0.34613 0.34628 0.34650 0.34661 0.34688 Eigenvalues --- 0.34718 0.34752 0.35635 0.37282 0.38239 Eigenvalues --- 0.38842 0.39123 0.39379 0.39670 0.39840 Eigenvalues --- 0.40681 0.42120 0.42296 0.42428 0.42616 Eigenvalues --- 0.44318 0.44378 0.44420 0.44525 0.44592 Eigenvalues --- 0.44677 0.44742 0.45448 0.45752 0.45774 Eigenvalues --- 0.45918 0.45929 0.51175 0.58192 0.98569 Eigenvalues --- 2.72626 RFO step: Lambda=-3.20909946D-04 EMin= 8.28662206D-04 Quartic linear search produced a step of 0.01317. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.11829880 RMS(Int)= 0.00110718 Iteration 2 RMS(Cart)= 0.00347091 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00001697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001697 ITry= 1 IFail=0 DXMaxC= 5.00D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90822 -0.00028 0.00000 -0.00486 -0.00486 4.90336 R2 4.64402 0.00003 0.00000 -0.00379 -0.00380 4.64022 R3 3.55541 -0.00012 0.00000 0.00007 0.00007 3.55548 R4 3.54141 0.00004 0.00000 0.00245 0.00245 3.54386 R5 2.69236 0.00047 0.00000 0.00117 0.00117 2.69353 R6 2.68649 0.00011 0.00000 0.00106 0.00107 2.68756 R7 2.64609 0.00020 0.00000 -0.00097 -0.00097 2.64511 R8 2.88141 0.00017 0.00000 0.00076 0.00076 2.88216 R9 2.05512 -0.00001 0.00000 -0.00098 -0.00098 2.05414 R10 2.63284 0.00013 0.00000 -0.00145 -0.00145 2.63139 R11 2.05812 0.00001 0.00000 -0.00089 -0.00089 2.05723 R12 2.62841 0.00009 0.00000 -0.00146 -0.00146 2.62695 R13 2.05757 0.00003 0.00000 -0.00081 -0.00081 2.05675 R14 2.65101 0.00007 0.00000 -0.00117 -0.00117 2.64984 R15 2.88235 0.00011 0.00000 -0.00032 -0.00032 2.88203 R16 2.07165 -0.00021 0.00000 -0.00204 -0.00204 2.06960 R17 2.91479 -0.00008 0.00000 -0.00143 -0.00144 2.91335 R18 2.90752 -0.00006 0.00000 -0.00133 -0.00133 2.90618 R19 2.07654 -0.00008 0.00000 -0.00166 -0.00166 2.07488 R20 2.07620 -0.00014 0.00000 -0.00192 -0.00192 2.07428 R21 2.07638 -0.00009 0.00000 -0.00177 -0.00177 2.07461 R22 2.07454 -0.00010 0.00000 -0.00188 -0.00188 2.07266 R23 2.07597 -0.00009 0.00000 -0.00169 -0.00169 2.07428 R24 2.07626 -0.00010 0.00000 -0.00177 -0.00177 2.07449 R25 2.05935 -0.00014 0.00000 -0.00325 -0.00326 2.05609 R26 2.91185 0.00000 0.00000 -0.00082 -0.00082 2.91103 R27 2.91516 -0.00001 0.00000 -0.00094 -0.00094 2.91422 R28 2.07699 -0.00011 0.00000 -0.00179 -0.00179 2.07521 R29 2.07637 -0.00008 0.00000 -0.00178 -0.00179 2.07458 R30 2.06936 0.00000 0.00000 -0.00145 -0.00145 2.06792 R31 2.07546 -0.00009 0.00000 -0.00181 -0.00181 2.07365 R32 2.07714 -0.00012 0.00000 -0.00190 -0.00190 2.07524 R33 2.07448 -0.00008 0.00000 -0.00171 -0.00171 2.07277 R34 2.68593 0.00024 0.00000 0.00165 0.00166 2.68758 R35 2.69348 0.00066 0.00000 0.00165 0.00165 2.69513 R36 2.64981 0.00017 0.00000 -0.00072 -0.00072 2.64909 R37 2.87161 0.00040 0.00000 0.00113 0.00113 2.87273 R38 2.05537 -0.00005 0.00000 -0.00122 -0.00122 2.05416 R39 2.62891 0.00015 0.00000 -0.00126 -0.00127 2.62765 R40 2.05773 0.00001 0.00000 -0.00090 -0.00090 2.05683 R41 2.62837 0.00007 0.00000 -0.00194 -0.00194 2.62642 R42 2.05696 0.00001 0.00000 -0.00089 -0.00089 2.05606 R43 2.64735 0.00019 0.00000 -0.00107 -0.00107 2.64628 R44 2.88773 0.00023 0.00000 0.00021 0.00021 2.88794 R45 2.08077 -0.00012 0.00000 -0.00220 -0.00220 2.07857 R46 2.90260 -0.00005 0.00000 -0.00122 -0.00122 2.90138 R47 2.90856 -0.00002 0.00000 -0.00112 -0.00112 2.90744 R48 2.07617 -0.00007 0.00000 -0.00170 -0.00170 2.07447 R49 2.07199 0.00004 0.00000 -0.00131 -0.00131 2.07068 R50 2.07195 -0.00009 0.00000 -0.00191 -0.00191 2.07004 R51 2.07362 -0.00009 0.00000 -0.00185 -0.00185 2.07177 R52 2.07540 -0.00011 0.00000 -0.00196 -0.00196 2.07344 R53 2.07488 -0.00013 0.00000 -0.00200 -0.00200 2.07288 R54 2.06517 -0.00005 0.00000 -0.00115 -0.00115 2.06403 R55 2.91187 -0.00001 0.00000 -0.00108 -0.00108 2.91079 R56 2.91410 -0.00001 0.00000 -0.00108 -0.00109 2.91301 R57 2.07737 -0.00009 0.00000 -0.00171 -0.00171 2.07565 R58 2.07658 -0.00009 0.00000 -0.00180 -0.00180 2.07478 R59 2.07021 -0.00017 0.00000 -0.00190 -0.00190 2.06831 R60 2.07482 -0.00011 0.00000 -0.00189 -0.00189 2.07292 R61 2.07679 -0.00012 0.00000 -0.00190 -0.00190 2.07489 R62 2.07558 -0.00010 0.00000 -0.00178 -0.00178 2.07380 R63 3.48335 0.00060 0.00001 0.00554 0.00555 3.48889 R64 3.49566 0.00030 0.00000 0.00215 0.00215 3.49781 R65 2.68719 0.00049 0.00000 0.00145 0.00146 2.68865 R66 2.69087 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0.02342 0.02339 -1.89592 D269 2.20924 0.00017 -0.00003 0.02292 0.02289 2.23213 D270 -2.99183 0.00020 -0.00002 0.02799 0.02796 -2.96387 D271 1.21527 0.00022 -0.00003 0.02601 0.02598 1.24125 D272 -0.93937 0.00016 -0.00003 0.02551 0.02548 -0.91389 D273 -1.00718 -0.00002 -0.00002 -0.01354 -0.01356 -1.02074 D274 -3.10860 -0.00005 -0.00002 -0.01475 -0.01478 -3.12337 D275 1.09620 -0.00003 -0.00002 -0.01356 -0.01358 1.08261 D276 1.08230 0.00002 -0.00002 -0.01020 -0.01021 1.07209 D277 -1.01912 0.00000 -0.00002 -0.01141 -0.01143 -1.03055 D278 -3.09751 0.00002 -0.00002 -0.01022 -0.01023 -3.10774 D279 3.12480 0.00001 -0.00002 -0.00990 -0.00991 3.11489 D280 1.02338 -0.00001 -0.00002 -0.01111 -0.01113 1.01225 D281 -1.05501 0.00001 -0.00002 -0.00991 -0.00993 -1.06494 D282 -3.13990 0.00001 0.00003 0.02081 0.02084 -3.11906 D283 1.05615 -0.00001 0.00003 0.01988 0.01990 1.07605 D284 -1.06092 0.00000 0.00003 0.02051 0.02054 -1.04038 D285 1.06765 0.00003 0.00003 0.02091 0.02094 1.08858 D286 -1.01949 0.00001 0.00003 0.01997 0.02000 -0.99949 D287 -3.13656 0.00002 0.00003 0.02061 0.02064 -3.11592 D288 -0.98137 0.00002 0.00003 0.01911 0.01914 -0.96222 D289 -3.06850 0.00000 0.00003 0.01818 0.01821 -3.05030 D290 1.09761 0.00001 0.00003 0.01882 0.01884 1.11645 D291 -1.10256 0.00000 0.00003 0.02396 0.02399 -1.07857 D292 3.10281 0.00000 0.00003 0.02454 0.02457 3.12738 D293 0.99934 0.00000 0.00003 0.02356 0.02359 1.02293 D294 3.11034 0.00003 0.00003 0.02426 0.02429 3.13463 D295 1.03253 0.00002 0.00003 0.02483 0.02486 1.05739 D296 -1.07094 0.00003 0.00003 0.02386 0.02389 -1.04705 D297 1.07175 0.00002 0.00003 0.02414 0.02417 1.09592 D298 -1.00606 0.00001 0.00003 0.02471 0.02474 -0.98132 D299 -3.10953 0.00002 0.00003 0.02374 0.02377 -3.08576 D300 -0.90312 0.00001 0.00000 -0.00275 -0.00276 -0.90588 D301 -3.00147 -0.00002 0.00000 -0.00344 -0.00344 -3.00491 D302 1.20641 -0.00002 -0.00001 -0.00358 -0.00358 1.20283 D303 1.15825 0.00000 -0.00001 -0.00503 -0.00504 1.15321 D304 -0.94010 -0.00002 -0.00001 -0.00571 -0.00572 -0.94582 D305 -3.01540 -0.00003 -0.00001 -0.00586 -0.00586 -3.02127 D306 -3.07102 0.00004 0.00000 -0.00237 -0.00237 -3.07339 D307 1.11382 0.00001 0.00000 -0.00305 -0.00306 1.11076 D308 -0.96149 0.00001 0.00000 -0.00320 -0.00320 -0.96469 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.499699 0.001800 NO RMS Displacement 0.119202 0.001200 NO Predicted change in Energy=-1.771141D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 14:54:25 2013, MaxMem= 2147483648 cpu: 23.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.51D-02 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 50 0 0.090359 -0.559509 -1.507068 2 15 0 1.863313 0.340832 0.159885 3 6 0 3.197471 0.486756 -1.158712 4 6 0 3.542698 1.799145 -1.594703 5 6 0 4.576808 1.966320 -2.523102 6 1 0 4.843693 2.966681 -2.854195 7 6 0 5.283837 0.874448 -3.019998 8 1 0 6.099113 1.023899 -3.725780 9 6 0 4.932148 -0.408007 -2.614943 10 1 0 5.471561 -1.264378 -3.015253 11 6 0 3.886171 -0.629878 -1.707766 12 6 0 2.785440 3.028245 -1.102735 13 1 0 2.404927 2.792758 -0.103140 14 6 0 1.553883 3.287869 -1.993039 15 1 0 1.860837 3.455200 -3.033876 16 1 0 1.005509 4.172101 -1.643349 17 1 0 0.866326 2.432246 -1.972553 18 6 0 3.639375 4.300910 -0.975404 19 1 0 4.541790 4.114141 -0.380642 20 1 0 3.052580 5.086693 -0.482375 21 1 0 3.946934 4.687765 -1.955635 22 6 0 3.557737 -2.083733 -1.384687 23 1 0 2.661098 -2.103895 -0.768685 24 6 0 4.681388 -2.748558 -0.567129 25 1 0 5.624093 -2.734700 -1.130203 26 1 0 4.425377 -3.794059 -0.351260 27 1 0 4.831619 -2.228093 0.383674 28 6 0 3.248339 -2.895670 -2.658745 29 1 0 2.445129 -2.425611 -3.240141 30 1 0 2.933067 -3.911982 -2.387293 31 1 0 4.132532 -2.976485 -3.302775 32 6 0 2.646100 -0.833492 1.394823 33 6 0 2.165174 -2.126358 1.741065 34 6 0 2.855970 -2.885135 2.696163 35 1 0 2.483509 -3.871825 2.959434 36 6 0 4.013573 -2.412073 3.304140 37 1 0 4.544868 -3.026024 4.029030 38 6 0 4.476099 -1.141990 2.980685 39 1 0 5.374950 -0.757957 3.458575 40 6 0 3.804258 -0.330625 2.058026 41 6 0 0.904213 -2.735522 1.149574 42 1 0 0.754620 -2.269620 0.164480 43 6 0 -0.321572 -2.381574 2.003656 44 1 0 -0.205481 -2.802232 3.010957 45 1 0 -1.236741 -2.790183 1.560729 46 1 0 -0.441900 -1.296407 2.092396 47 6 0 0.982687 -4.249272 0.885865 48 1 0 1.886004 -4.504295 0.319360 49 1 0 0.104860 -4.565601 0.308596 50 1 0 0.987805 -4.823761 1.820301 51 6 0 4.380120 1.065930 1.826694 52 1 0 3.680006 1.622678 1.199915 53 6 0 5.727783 1.004208 1.083331 54 1 0 6.463570 0.436508 1.668815 55 1 0 6.121739 2.017403 0.929455 56 1 0 5.613453 0.526329 0.105322 57 6 0 4.504930 1.856915 3.143883 58 1 0 3.539678 1.905643 3.662728 59 1 0 4.841073 2.880736 2.933240 60 1 0 5.234222 1.395498 3.821769 61 15 0 -1.882590 0.158486 -0.233715 62 6 0 -3.457873 -0.261262 -1.100262 63 6 0 -4.334352 0.798837 -1.463926 64 6 0 -5.550726 0.500994 -2.087297 65 1 0 -6.222241 1.315348 -2.351827 66 6 0 -5.905271 -0.811336 -2.385698 67 1 0 -6.851909 -1.026536 -2.878171 68 6 0 -5.037764 -1.846361 -2.053324 69 1 0 -5.313599 -2.871021 -2.292568 70 6 0 -3.819605 -1.606206 -1.403177 71 6 0 -4.006461 2.260765 -1.198146 72 1 0 -2.960525 2.300600 -0.881160 73 6 0 -4.869954 2.832146 -0.058381 74 1 0 -5.934182 2.786517 -0.326217 75 1 0 -4.606323 3.881304 0.127036 76 1 0 -4.719030 2.269882 0.868282 77 6 0 -4.116185 3.125151 -2.467432 78 1 0 -3.492172 2.719407 -3.273127 79 1 0 -3.785367 4.149211 -2.249823 80 1 0 -5.151285 3.177198 -2.828072 81 6 0 -2.967047 -2.825746 -1.062068 82 1 0 -2.141745 -2.487592 -0.428713 83 6 0 -3.741071 -3.893806 -0.262790 84 1 0 -4.175177 -3.470482 0.648781 85 1 0 -3.061786 -4.708012 0.021375 86 1 0 -4.553453 -4.329304 -0.857741 87 6 0 -2.362467 -3.450760 -2.334104 88 1 0 -3.157647 -3.840578 -2.982939 89 1 0 -1.693551 -4.281742 -2.071248 90 1 0 -1.789751 -2.711016 -2.906084 91 6 0 -2.323942 0.941061 1.384572 92 6 0 -1.833229 2.234615 1.724401 93 6 0 -2.344253 2.869503 2.864226 94 1 0 -1.983777 3.865414 3.111192 95 6 0 -3.299708 2.267085 3.674127 96 1 0 -3.690219 2.788620 4.546023 97 6 0 -3.736499 0.983277 3.367587 98 1 0 -4.463913 0.493009 4.010616 99 6 0 -3.255899 0.294951 2.247368 100 6 0 -0.785855 3.011003 0.928493 101 1 0 -0.439744 2.389504 0.097040 102 6 0 -1.365536 4.318421 0.347851 103 1 0 -2.222697 4.133774 -0.306605 104 1 0 -0.595665 4.842489 -0.232420 105 1 0 -1.692746 4.984660 1.156618 106 6 0 0.438743 3.336073 1.808112 107 1 0 1.169300 3.912470 1.228565 108 1 0 0.922577 2.417933 2.156322 109 1 0 0.147062 3.939159 2.677382 110 6 0 -3.781639 -1.118347 2.030332 111 1 0 -3.186832 -1.579320 1.239827 112 6 0 -5.258969 -1.103230 1.590408 113 1 0 -5.875951 -0.648780 2.377019 114 1 0 -5.618563 -2.126644 1.424266 115 1 0 -5.397468 -0.534825 0.667010 116 6 0 -3.615503 -1.994554 3.289051 117 1 0 -2.587112 -1.966619 3.662221 118 1 0 -3.873664 -3.035149 3.052928 119 1 0 -4.283472 -1.659149 4.092254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0744159 0.0417130 0.0393054 Leave Link 202 at Tue Oct 8 14:54:25 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7913.3757387363 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3367849172 Hartrees. Nuclear repulsion after empirical dispersion term = 7913.0389538191 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 14:54:26 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125369 LenP2D= 259810. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.01D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1452 1452 1452 1453 1453 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 14:54:38 2013, MaxMem= 2147483648 cpu: 100.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 14:54:39 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.016270 -0.001069 -0.000808 Ang= -1.87 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42598856757 Leave Link 401 at Tue Oct 8 14:55:18 2013, MaxMem= 2147483648 cpu: 313.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.38759240887 DIIS: error= 2.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.38759240887 IErMin= 1 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-02 BMatP= 2.02D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 GapD= 0.438 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.39D-04 MaxDP=3.66D-02 OVMax= 2.54D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.39D-04 CP: 1.00D+00 E= -2555.41904700998 Delta-E= -0.031454601112 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41904700998 IErMin= 2 ErrMin= 2.82D-04 ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 2.02D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.125D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.125D-01 0.988D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=1.46D-02 DE=-3.15D-02 OVMax= 2.80D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.98D-05 CP: 1.00D+00 9.86D-01 E= -2555.41707470674 Delta-E= 0.001972303242 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41904700998 IErMin= 2 ErrMin= 2.82D-04 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-03 BMatP= 2.41D-04 IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 Coeff-Com: -0.337D-03 0.740D+00 0.260D+00 Coeff-En: 0.000D+00 0.830D+00 0.170D+00 Coeff: -0.797D-04 0.809D+00 0.191D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=9.23D-03 DE= 1.97D-03 OVMax= 2.26D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 9.88D-01 6.25D-01 E= -2555.41922241068 Delta-E= -0.002147703937 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41922241068 IErMin= 4 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: -0.164D-02 0.478D+00 0.960D-01 0.428D+00 Coeff-En: 0.000D+00 0.307D+00 0.000D+00 0.693D+00 Coeff: -0.164D-02 0.477D+00 0.958D-01 0.428D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.10D-03 DE=-2.15D-03 OVMax= 2.76D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 9.90D-01 5.64D-01 1.03D+00 E= -2555.41927526981 Delta-E= -0.000052859139 Rises=F Damp=F DIIS: error= 8.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41927526981 IErMin= 5 ErrMin= 8.95D-05 ErrMax= 8.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.247D+00 0.335D-01 0.323D+00 0.397D+00 Coeff: -0.101D-02 0.247D+00 0.335D-01 0.323D+00 0.397D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=7.18D-04 DE=-5.29D-05 OVMax= 1.79D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2555.42017486401 Delta-E= -0.000899594199 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42017486401 IErMin= 1 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 2.75D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=7.18D-04 DE=-9.00D-04 OVMax= 2.59D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.13D-04 CP: 9.89D-01 E= -2555.42041669779 Delta-E= -0.000241833781 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42041669779 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.75D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.791D-01 0.921D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.790D-01 0.921D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.99D-03 DE=-2.42D-04 OVMax= 7.26D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 9.89D-01 1.00D+00 E= -2555.42024132058 Delta-E= 0.000175377218 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42041669779 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 1.82D-05 IDIUse=3 WtCom= 3.67D-01 WtEn= 6.33D-01 Coeff-Com: 0.194D-02 0.745D+00 0.253D+00 Coeff-En: 0.000D+00 0.824D+00 0.176D+00 Coeff: 0.711D-03 0.795D+00 0.204D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=1.59D-03 DE= 1.75D-04 OVMax= 5.27D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 9.89D-01 1.00D+00 3.67D-01 E= -2555.42043029544 Delta-E= -0.000188974864 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42043029544 IErMin= 4 ErrMin= 7.29D-05 ErrMax= 7.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-06 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-07 0.565D+00 0.134D+00 0.302D+00 Coeff: 0.711D-07 0.565D+00 0.134D+00 0.302D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.99D-04 DE=-1.89D-04 OVMax= 1.07D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 7.44D-07 CP: 9.89D-01 1.00D+00 2.48D-01 4.23D-01 E= -2555.42043921392 Delta-E= -0.000008918476 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42043921392 IErMin= 5 ErrMin= 6.76D-06 ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 7.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.345D+00 0.753D-01 0.222D+00 0.358D+00 Coeff: -0.231D-03 0.345D+00 0.753D-01 0.222D+00 0.358D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=5.86D-05 DE=-8.92D-06 OVMax= 1.57D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 9.89D-01 1.00D+00 2.44D-01 5.00D-01 6.52D-01 E= -2555.42043937916 Delta-E= -0.000000165246 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42043937916 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-09 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.160D+00 0.352D-01 0.105D+00 0.236D+00 0.464D+00 Coeff: -0.135D-03 0.160D+00 0.352D-01 0.105D+00 0.236D+00 0.464D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.02D-05 DE=-1.65D-07 OVMax= 3.76D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.24D-08 CP: 9.89D-01 1.00D+00 2.44D-01 4.63D-01 6.61D-01 CP: 8.52D-01 E= -2555.42043938711 Delta-E= -0.000000007953 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42043938711 IErMin= 7 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 9.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-04 0.660D-01 0.149D-01 0.431D-01 0.122D+00 0.351D+00 Coeff-Com: 0.403D+00 Coeff: -0.649D-04 0.660D-01 0.149D-01 0.431D-01 0.122D+00 0.351D+00 Coeff: 0.403D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=6.32D-06 DE=-7.95D-09 OVMax= 1.71D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.32D-08 CP: 9.89D-01 1.00D+00 2.45D-01 4.59D-01 6.36D-01 CP: 8.95D-01 7.73D-01 E= -2555.42043939029 Delta-E= -0.000000003174 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42043939029 IErMin= 8 ErrMin= 4.46D-07 ErrMax= 4.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-04 0.146D-01 0.336D-02 0.946D-02 0.373D-01 0.151D+00 Coeff-Com: 0.305D+00 0.480D+00 Coeff: -0.197D-04 0.146D-01 0.336D-02 0.946D-02 0.373D-01 0.151D+00 Coeff: 0.305D+00 0.480D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=3.79D-06 DE=-3.17D-09 OVMax= 5.88D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 9.89D-01 1.00D+00 2.45D-01 4.62D-01 6.50D-01 CP: 8.85D-01 7.77D-01 6.91D-01 E= -2555.42043939067 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42043939067 IErMin= 9 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 3.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-05 0.202D-02 0.433D-03 0.150D-02 0.108D-01 0.642D-01 Coeff-Com: 0.170D+00 0.337D+00 0.414D+00 Coeff: -0.598D-05 0.202D-02 0.433D-03 0.150D-02 0.108D-01 0.642D-01 Coeff: 0.170D+00 0.337D+00 0.414D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.07D-09 MaxDP=1.12D-06 DE=-3.82D-10 OVMax= 3.09D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.36D-09 CP: 9.89D-01 1.00D+00 2.45D-01 4.63D-01 6.49D-01 CP: 8.87D-01 7.85D-01 7.11D-01 6.65D-01 E= -2555.42043939038 Delta-E= 0.000000000291 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2555.42043939067 IErMin=10 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 5.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-05-0.304D-03-0.108D-03 0.156D-04 0.345D-02 0.291D-01 Coeff-Com: 0.870D-01 0.184D+00 0.306D+00 0.391D+00 Coeff: -0.207D-05-0.304D-03-0.108D-03 0.156D-04 0.345D-02 0.291D-01 Coeff: 0.870D-01 0.184D+00 0.306D+00 0.391D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.26D-09 MaxDP=2.16D-07 DE= 2.91D-10 OVMax= 8.54D-07 SCF Done: E(RB97D) = -2555.42043939 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0044 KE= 2.544155725792D+03 PE=-2.179332190588D+04 EE= 8.780706786880D+03 Leave Link 502 at Tue Oct 8 15:15:12 2013, MaxMem= 2147483648 cpu: 9528.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125369 LenP2D= 259810. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 15:15:18 2013, MaxMem= 2147483648 cpu: 46.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 15:15:18 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 15:26:05 2013, MaxMem= 2147483648 cpu: 5171.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-5.03011476D-01-2.02851621D-01 1.36488413D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000233356 -0.000727022 -0.000394891 2 15 -0.000131712 -0.001943853 -0.000069649 3 6 -0.000759555 -0.000569033 0.000487035 4 6 -0.000808387 0.000390257 0.000367958 5 6 0.000152479 0.000277736 -0.000001298 6 1 0.000127078 0.000312351 0.000044656 7 6 0.000387706 0.000031373 0.000131856 8 1 0.000329110 0.000034644 0.000013899 9 6 0.000088840 -0.000164305 0.000077436 10 1 0.000187100 -0.000158935 -0.000037386 11 6 0.000025184 -0.000015891 -0.000201995 12 6 -0.000305148 -0.000035618 0.000138299 13 1 -0.000550939 -0.000276449 0.000318237 14 6 0.000562253 0.000125860 0.000461504 15 1 0.000344003 0.000130686 -0.000336332 16 1 -0.000286397 0.000330446 -0.000160606 17 1 -0.000165685 -0.000478513 -0.000504027 18 6 0.000202918 -0.000291359 -0.000387641 19 1 0.000184056 -0.000287374 0.000365718 20 1 -0.000355376 0.000240402 0.000085811 21 1 0.000360496 0.000337442 -0.000107380 22 6 -0.000266762 0.000178075 0.000035243 23 1 -0.001121927 0.000445415 -0.000727931 24 6 -0.000006093 0.000165187 -0.000027135 25 1 0.000462850 -0.000143661 0.000069372 26 1 -0.000200521 -0.000418242 -0.000151976 27 1 0.000056848 0.000083074 0.000284110 28 6 -0.000303920 0.000284153 0.000227021 29 1 -0.000122286 0.000471969 -0.000311596 30 1 -0.000202900 -0.000408132 0.000021874 31 1 0.000536695 -0.000241433 -0.000222914 32 6 -0.000102301 0.000959982 0.000276931 33 6 -0.000374924 -0.000490607 -0.000027812 34 6 0.000021980 -0.000082536 -0.000119741 35 1 -0.000101780 -0.000194704 0.000207788 36 6 -0.000003911 -0.000197525 0.000358292 37 1 -0.000071151 -0.000265287 0.000193063 38 6 -0.000010403 -0.000053439 0.000415458 39 1 0.000121543 -0.000027508 0.000257477 40 6 0.000142463 0.000349569 -0.000223179 41 6 0.000596928 0.000987266 -0.000372800 42 1 0.000810645 0.000680075 -0.000737573 43 6 -0.000719291 -0.000057646 0.000790190 44 1 -0.000312198 -0.000313576 0.000389389 45 1 -0.000335002 -0.000100750 -0.000707350 46 1 -0.000299851 0.000254785 0.000163751 47 6 -0.000126893 0.000406682 -0.000033340 48 1 0.000476801 -0.000208609 0.000070139 49 1 -0.000147527 0.000093520 -0.000563184 50 1 -0.000449300 -0.000364123 -0.000013146 51 6 0.000033198 -0.000163372 -0.000180397 52 1 0.000418066 0.001157621 -0.001061035 53 6 -0.000159466 0.000023035 -0.000092262 54 1 0.000005149 -0.000311006 0.000312687 55 1 0.000204375 0.000453859 0.000159009 56 1 0.000259605 -0.000295754 -0.000265699 57 6 0.000060284 -0.000218019 -0.000142471 58 1 -0.000452403 0.000100915 -0.000119355 59 1 0.000265420 0.000344356 0.000095079 60 1 -0.000012977 -0.000187491 0.000460362 61 15 0.000124883 -0.001232437 0.000185087 62 6 -0.000329389 -0.000546427 -0.000145203 63 6 0.000301001 0.000007737 0.000280187 64 6 -0.000354228 0.000309748 -0.000202988 65 1 -0.000094135 0.000213747 -0.000025002 66 6 -0.000156047 -0.000048020 -0.000437380 67 1 -0.000103696 0.000024027 -0.000306344 68 6 0.000325940 -0.000243418 -0.000102702 69 1 0.000004113 -0.000350401 -0.000110595 70 6 -0.000176372 0.000094467 0.000456683 71 6 -0.000167068 -0.000091368 0.000176108 72 1 0.000162142 -0.000083567 0.000749146 73 6 0.000174819 -0.000223125 -0.000267981 74 1 -0.000223430 0.000183963 -0.000396043 75 1 0.000025341 0.000361442 0.000287873 76 1 -0.000383855 -0.000543028 0.000271195 77 6 -0.000219070 -0.000160123 -0.000143520 78 1 0.000407903 -0.000171866 -0.000098389 79 1 0.000018959 0.000303819 0.000339228 80 1 -0.000098617 0.000284159 -0.000366793 81 6 -0.000145118 0.000364072 0.000512642 82 1 0.000962052 -0.000167682 0.000813611 83 6 -0.000094035 0.000154190 0.000012549 84 1 0.000440055 -0.000523123 -0.000033454 85 1 0.000284476 -0.000458473 0.000189214 86 1 0.000008642 0.000058146 -0.000385669 87 6 0.000046043 0.000316064 0.000326716 88 1 0.000035447 -0.000047581 -0.000489745 89 1 -0.000012649 -0.000466588 0.000130719 90 1 0.000409240 0.000544300 0.000415027 91 6 0.000220040 0.000963364 0.000167747 92 6 0.000438655 -0.000130761 -0.000484321 93 6 -0.000014133 0.000070852 0.000242882 94 1 -0.000080276 0.000213054 0.000153292 95 6 -0.000316839 0.000287069 0.000220591 96 1 -0.000248841 0.000170134 0.000128551 97 6 -0.000325007 0.000092696 -0.000108130 98 1 -0.000209289 0.000139081 -0.000020966 99 6 0.000239181 0.000087298 -0.000327253 100 6 -0.000149960 0.000062677 -0.000323274 101 1 0.000304119 -0.000314178 -0.000238974 102 6 -0.000067405 -0.000200000 0.000029002 103 1 -0.000180339 0.000055567 -0.000314335 104 1 0.000373055 0.000081572 0.000269771 105 1 -0.000197729 0.000415059 0.000109712 106 6 -0.000077977 -0.000324719 -0.000175288 107 1 0.000637129 0.000195440 0.000207586 108 1 -0.000039109 -0.000405309 0.000153474 109 1 -0.000129961 0.000160194 0.000306633 110 6 -0.000030343 0.000279704 -0.000328641 111 1 0.000905910 -0.000114252 -0.000395310 112 6 -0.000376382 0.000534865 0.000314771 113 1 -0.000455868 0.000121561 0.000174292 114 1 -0.000571843 0.000182411 -0.000291041 115 1 0.000147390 0.000288671 -0.000229383 116 6 0.000317152 0.000005083 -0.000427364 117 1 0.000696900 -0.000217060 0.000838780 118 1 0.000017517 -0.000294100 -0.000409545 119 1 -0.000389538 -0.000227591 0.000145014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943853 RMS 0.000359738 Leave Link 716 at Tue Oct 8 15:26:05 2013, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005277220 RMS 0.000815461 Search for a local minimum. Step number 14 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .81546D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 13 14 DE= 9.51D-04 DEPred=-1.77D-04 R=-5.37D+00 Trust test=-5.37D+00 RLast= 3.17D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00164 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00244 0.00300 0.00355 0.00371 Eigenvalues --- 0.00379 0.00380 0.00382 0.00389 0.00420 Eigenvalues --- 0.00481 0.00739 0.01049 0.01122 0.01151 Eigenvalues --- 0.01197 0.01207 0.01212 0.01219 0.01252 Eigenvalues --- 0.01280 0.01290 0.01415 0.01523 0.01650 Eigenvalues --- 0.01713 0.01727 0.01863 0.01909 0.01921 Eigenvalues --- 0.01933 0.02042 0.02046 0.02048 0.02051 Eigenvalues --- 0.02054 0.02059 0.02063 0.02063 0.02084 Eigenvalues --- 0.02085 0.02092 0.02095 0.02114 0.02118 Eigenvalues --- 0.02129 0.02131 0.02271 0.03271 0.03480 Eigenvalues --- 0.03560 0.03597 0.03648 0.03658 0.03755 Eigenvalues --- 0.04042 0.04429 0.04629 0.04712 0.04816 Eigenvalues --- 0.04826 0.04831 0.04857 0.04894 0.04965 Eigenvalues --- 0.05108 0.05309 0.05331 0.05352 0.05364 Eigenvalues --- 0.05374 0.05386 0.05405 0.05410 0.05411 Eigenvalues --- 0.05418 0.05429 0.05440 0.05458 0.05465 Eigenvalues --- 0.05471 0.05478 0.05482 0.05502 0.05509 Eigenvalues --- 0.05520 0.05545 0.05548 0.05559 0.05563 Eigenvalues --- 0.05564 0.05567 0.05572 0.05572 0.05580 Eigenvalues --- 0.05583 0.05585 0.05590 0.05593 0.05606 Eigenvalues --- 0.05612 0.05646 0.05653 0.05677 0.05930 Eigenvalues --- 0.06320 0.07044 0.07761 0.08205 0.10793 Eigenvalues --- 0.14207 0.15474 0.15853 0.15990 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16015 0.16027 0.16044 0.16063 Eigenvalues --- 0.16125 0.16203 0.16659 0.16789 0.16874 Eigenvalues --- 0.16948 0.16975 0.17037 0.17452 0.17662 Eigenvalues --- 0.18120 0.18283 0.18341 0.18380 0.18473 Eigenvalues --- 0.18563 0.18792 0.19008 0.20609 0.21063 Eigenvalues --- 0.22044 0.22066 0.22095 0.22106 0.22322 Eigenvalues --- 0.22588 0.23309 0.23434 0.23455 0.23471 Eigenvalues --- 0.23707 0.24216 0.24460 0.24849 0.24904 Eigenvalues --- 0.24907 0.24923 0.24945 0.24967 0.24984 Eigenvalues --- 0.24993 0.24997 0.24999 0.25035 0.27795 Eigenvalues --- 0.27938 0.27982 0.27990 0.28034 0.28046 Eigenvalues --- 0.28073 0.28100 0.28107 0.28153 0.28182 Eigenvalues --- 0.28185 0.28205 0.28278 0.28347 0.28401 Eigenvalues --- 0.28899 0.29232 0.29362 0.29440 0.29461 Eigenvalues --- 0.29647 0.29815 0.29896 0.30542 0.32972 Eigenvalues --- 0.33214 0.33249 0.33313 0.33351 0.33352 Eigenvalues --- 0.33362 0.33365 0.33368 0.33385 0.33389 Eigenvalues --- 0.33395 0.33398 0.33403 0.33405 0.33408 Eigenvalues --- 0.33411 0.33415 0.33417 0.33419 0.33425 Eigenvalues --- 0.33429 0.33431 0.33435 0.33438 0.33440 Eigenvalues --- 0.33443 0.33449 0.33455 0.33467 0.33472 Eigenvalues --- 0.33481 0.33490 0.33496 0.33498 0.33505 Eigenvalues --- 0.33516 0.33527 0.33550 0.33563 0.33589 Eigenvalues --- 0.33665 0.33677 0.33711 0.33738 0.33756 Eigenvalues --- 0.33759 0.33812 0.33821 0.33858 0.33905 Eigenvalues --- 0.33957 0.33977 0.34103 0.34259 0.34537 Eigenvalues --- 0.34551 0.34558 0.34561 0.34576 0.34612 Eigenvalues --- 0.34625 0.34642 0.34658 0.34675 0.34718 Eigenvalues --- 0.34732 0.35303 0.36504 0.37795 0.38159 Eigenvalues --- 0.38720 0.39298 0.39412 0.39706 0.40130 Eigenvalues --- 0.41763 0.42145 0.42256 0.42434 0.42926 Eigenvalues --- 0.44249 0.44374 0.44427 0.44501 0.44585 Eigenvalues --- 0.44650 0.44710 0.45036 0.45749 0.45774 Eigenvalues --- 0.45896 0.45921 0.51948 0.54409 0.86278 Eigenvalues --- 2.79473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-8.42692050D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -9.51D-04 SmlDif= 1.00D-05 RMS Error= 0.1790158299D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.12351 0.87649 Iteration 1 RMS(Cart)= 0.15229367 RMS(Int)= 0.00202837 Iteration 2 RMS(Cart)= 0.00764534 RMS(Int)= 0.00001201 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00001149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001149 ITry= 1 IFail=0 DXMaxC= 7.23D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90336 -0.00064 0.00426 -0.00903 -0.00476 4.89860 R2 4.64022 -0.00158 0.00333 -0.00760 -0.00427 4.63595 R3 3.55548 -0.00144 -0.00007 -0.00108 -0.00115 3.55434 R4 3.54386 -0.00207 -0.00215 0.00281 0.00066 3.54452 R5 2.69353 0.00000 -0.00103 0.00376 0.00274 2.69626 R6 2.68756 -0.00104 -0.00094 0.00259 0.00166 2.68921 R7 2.64511 0.00075 0.00085 0.00081 0.00166 2.64678 R8 2.88216 -0.00015 -0.00066 0.00281 0.00214 2.88431 R9 2.05414 0.00034 0.00086 -0.00039 0.00047 2.05460 R10 2.63139 0.00095 0.00127 0.00014 0.00141 2.63281 R11 2.05723 0.00033 0.00078 -0.00019 0.00059 2.05782 R12 2.62695 0.00092 0.00128 0.00009 0.00137 2.62833 R13 2.05675 0.00024 0.00071 -0.00010 0.00061 2.05737 R14 2.64984 0.00058 0.00103 0.00031 0.00134 2.65118 R15 2.88203 0.00021 0.00028 0.00094 0.00123 2.88326 R16 2.06960 0.00068 0.00179 -0.00208 -0.00029 2.06931 R17 2.91335 0.00046 0.00126 -0.00103 0.00023 2.91359 R18 2.90618 0.00012 0.00117 -0.00107 0.00009 2.90628 R19 2.07488 0.00047 0.00145 -0.00126 0.00019 2.07508 R20 2.07428 0.00042 0.00168 -0.00157 0.00011 2.07439 R21 2.07461 0.00069 0.00155 -0.00132 0.00023 2.07484 R22 2.07266 0.00048 0.00165 -0.00157 0.00007 2.07273 R23 2.07428 0.00043 0.00148 -0.00135 0.00013 2.07441 R24 2.07449 0.00048 0.00155 -0.00146 0.00009 2.07457 R25 2.05609 0.00126 0.00286 -0.00327 -0.00042 2.05567 R26 2.91103 0.00037 0.00072 -0.00022 0.00050 2.91153 R27 2.91422 0.00017 0.00082 -0.00047 0.00035 2.91457 R28 2.07521 0.00048 0.00157 -0.00148 0.00008 2.07529 R29 2.07458 0.00048 0.00156 -0.00143 0.00014 2.07472 R30 2.06792 0.00023 0.00127 -0.00092 0.00035 2.06827 R31 2.07365 0.00056 0.00159 -0.00142 0.00017 2.07381 R32 2.07524 0.00043 0.00166 -0.00169 -0.00002 2.07521 R33 2.07277 0.00054 0.00150 -0.00131 0.00019 2.07296 R34 2.68758 -0.00055 -0.00145 0.00395 0.00249 2.69008 R35 2.69513 -0.00087 -0.00144 0.00473 0.00328 2.69841 R36 2.64909 0.00079 0.00063 0.00108 0.00171 2.65081 R37 2.87273 0.00095 -0.00099 0.00397 0.00298 2.87571 R38 2.05416 0.00014 0.00107 -0.00086 0.00020 2.05436 R39 2.62765 0.00127 0.00111 0.00038 0.00149 2.62914 R40 2.05683 0.00033 0.00079 -0.00020 0.00059 2.05742 R41 2.62642 0.00103 0.00170 -0.00066 0.00105 2.62747 R42 2.05606 0.00028 0.00078 -0.00025 0.00054 2.05660 R43 2.64628 0.00071 0.00094 0.00068 0.00162 2.64790 R44 2.88794 0.00064 -0.00019 0.00220 0.00201 2.88995 R45 2.07857 0.00129 0.00193 -0.00182 0.00011 2.07868 R46 2.90138 0.00144 0.00107 -0.00018 0.00089 2.90227 R47 2.90744 0.00024 0.00098 -0.00065 0.00034 2.90778 R48 2.07447 0.00059 0.00149 -0.00124 0.00025 2.07472 R49 2.07068 0.00078 0.00115 -0.00044 0.00071 2.07139 R50 2.07004 0.00031 0.00168 -0.00167 0.00000 2.07005 R51 2.07177 0.00053 0.00162 -0.00148 0.00014 2.07191 R52 2.07344 0.00058 0.00172 -0.00165 0.00007 2.07351 R53 2.07288 0.00051 0.00175 -0.00182 -0.00007 2.07281 R54 2.06403 0.00156 0.00101 -0.00029 0.00072 2.06475 R55 2.91079 0.00034 0.00095 -0.00057 0.00038 2.91116 R56 2.91301 0.00032 0.00095 -0.00057 0.00038 2.91339 R57 2.07565 0.00044 0.00150 -0.00136 0.00014 2.07579 R58 2.07478 0.00052 0.00158 -0.00145 0.00013 2.07491 R59 2.06831 0.00043 0.00166 -0.00183 -0.00016 2.06815 R60 2.07292 0.00048 0.00166 -0.00164 0.00002 2.07294 R61 2.07489 0.00043 0.00166 -0.00170 -0.00004 2.07485 R62 2.07380 0.00047 0.00156 -0.00148 0.00008 2.07388 R63 3.48889 -0.00173 -0.00486 0.00978 0.00491 3.49381 R64 3.49781 0.00000 -0.00189 0.00419 0.00231 3.50012 R65 2.68865 -0.00058 -0.00128 0.00435 0.00308 2.69172 R66 2.69343 -0.00150 -0.00224 0.00591 0.00367 2.69709 R67 2.64350 0.00102 0.00105 0.00047 0.00152 2.64502 R68 2.87548 0.00017 0.00088 -0.00006 0.00082 2.87630 R69 2.05631 0.00022 0.00060 0.00009 0.00069 2.05700 R70 2.63002 0.00141 0.00169 -0.00074 0.00094 2.63096 R71 2.05708 0.00032 0.00076 -0.00016 0.00060 2.05768 R72 2.62823 0.00112 0.00158 -0.00060 0.00098 2.62921 R73 2.05559 0.00035 0.00081 -0.00030 0.00052 2.05611 R74 2.64850 0.00026 0.00067 0.00093 0.00160 2.65010 R75 2.88484 0.00105 -0.00048 0.00282 0.00235 2.88719 R76 2.06668 0.00073 0.00168 -0.00175 -0.00007 2.06661 R77 2.90991 0.00027 0.00142 -0.00151 -0.00008 2.90982 R78 2.90938 0.00036 0.00109 -0.00075 0.00034 2.90971 R79 2.07560 0.00048 0.00153 -0.00140 0.00013 2.07573 R80 2.07407 0.00046 0.00165 -0.00163 0.00002 2.07408 R81 2.06804 0.00071 0.00169 -0.00161 0.00008 2.06812 R82 2.07282 0.00045 0.00153 -0.00144 0.00010 2.07292 R83 2.07482 0.00045 0.00156 -0.00151 0.00006 2.07488 R84 2.07371 0.00044 0.00178 -0.00190 -0.00012 2.07359 R85 2.06717 0.00093 0.00151 -0.00123 0.00028 2.06745 R86 2.91454 0.00004 0.00035 0.00046 0.00081 2.91534 R87 2.91179 0.00014 0.00072 -0.00017 0.00055 2.91234 R88 2.06889 -0.00056 0.00206 -0.00270 -0.00064 2.06826 R89 2.07449 0.00055 0.00156 -0.00144 0.00013 2.07462 R90 2.07318 0.00037 0.00182 -0.00204 -0.00022 2.07296 R91 2.07462 0.00049 0.00134 -0.00103 0.00030 2.07493 R92 2.07618 0.00046 0.00164 -0.00164 0.00001 2.07619 R93 2.07215 0.00073 0.00204 -0.00227 -0.00023 2.07192 R94 2.69216 -0.00022 -0.00245 0.00619 0.00374 2.69590 R95 2.69272 -0.00024 -0.00056 0.00264 0.00208 2.69480 R96 2.64793 0.00055 0.00051 0.00134 0.00185 2.64978 R97 2.88655 0.00027 -0.00160 0.00481 0.00321 2.88976 R98 2.05518 0.00025 0.00085 -0.00040 0.00045 2.05563 R99 2.62647 0.00037 0.00168 -0.00083 0.00085 2.62732 R100 2.05685 0.00032 0.00077 -0.00018 0.00059 2.05744 R101 2.62727 0.00070 0.00172 -0.00079 0.00093 2.62821 R102 2.05536 0.00014 0.00072 -0.00015 0.00057 2.05593 R103 2.64539 0.00108 0.00124 0.00014 0.00138 2.64676 R104 2.87891 -0.00010 0.00056 0.00023 0.00079 2.87970 R105 2.06782 0.00049 0.00125 -0.00105 0.00019 2.06801 R106 2.91687 0.00030 0.00012 0.00098 0.00110 2.91797 R107 2.91474 0.00058 0.00102 -0.00050 0.00052 2.91526 R108 2.06762 0.00034 0.00260 -0.00339 -0.00078 2.06683 R109 2.07359 0.00043 0.00170 -0.00160 0.00010 2.07369 R110 2.07444 0.00041 0.00143 -0.00125 0.00018 2.07462 R111 2.07166 0.00068 0.00168 -0.00156 0.00012 2.07178 R112 2.06865 0.00043 0.00199 -0.00235 -0.00036 2.06828 R113 2.07390 0.00033 0.00163 -0.00170 -0.00007 2.07383 R114 2.06248 0.00094 0.00183 -0.00191 -0.00008 2.06239 R115 2.91304 0.00093 0.00066 0.00015 0.00081 2.91384 R116 2.91515 0.00025 0.00071 -0.00011 0.00060 2.91575 R117 2.07522 0.00049 0.00158 -0.00151 0.00008 2.07529 R118 2.07379 0.00012 0.00177 -0.00197 -0.00020 2.07359 R119 2.06571 0.00039 0.00130 -0.00087 0.00043 2.06615 R120 2.06804 0.00108 0.00153 -0.00123 0.00030 2.06834 R121 2.07461 0.00048 0.00159 -0.00153 0.00005 2.07466 R122 2.07338 0.00032 0.00148 -0.00132 0.00016 2.07354 A1 1.68545 -0.00118 -0.00199 -0.00011 -0.00211 1.68334 A2 1.63203 -0.00262 -0.00792 0.01241 0.00460 1.63663 A3 2.08402 0.00059 -0.01032 0.01489 0.00464 2.08866 A4 1.78655 0.00131 -0.01220 0.02138 0.00927 1.79582 A5 2.04601 0.00094 0.00402 -0.00551 -0.00148 2.04453 A6 2.15682 -0.00172 -0.00496 0.00601 0.00106 2.15788 A7 2.08007 0.00079 0.00107 -0.00071 0.00036 2.08044 A8 2.08494 -0.00043 -0.00023 -0.00057 -0.00080 2.08413 A9 2.12126 0.00000 -0.00081 0.00164 0.00083 2.12209 A10 2.07660 0.00043 0.00096 -0.00089 0.00008 2.07668 A11 2.08671 0.00003 -0.00049 0.00095 0.00046 2.08717 A12 2.11549 -0.00011 -0.00040 0.00078 0.00038 2.11587 A13 2.08090 0.00008 0.00089 -0.00176 -0.00086 2.08004 A14 2.09896 0.00000 -0.00016 0.00013 -0.00003 2.09894 A15 2.08399 -0.00003 0.00030 -0.00026 0.00004 2.08402 A16 2.10020 0.00003 -0.00015 0.00013 -0.00002 2.10018 A17 2.08671 0.00014 0.00083 -0.00130 -0.00047 2.08624 A18 2.12139 -0.00040 -0.00098 0.00120 0.00022 2.12162 A19 2.07504 0.00026 0.00014 0.00009 0.00023 2.07527 A20 2.07916 0.00016 0.00023 -0.00049 -0.00027 2.07890 A21 2.16808 -0.00246 -0.00233 0.00153 -0.00081 2.16727 A22 2.03591 0.00229 0.00212 -0.00109 0.00102 2.03693 A23 1.86883 0.00003 0.00401 -0.00721 -0.00320 1.86563 A24 1.92417 -0.00041 -0.00231 0.00415 0.00184 1.92601 A25 2.00194 0.00006 -0.00147 0.00288 0.00141 2.00335 A26 1.86058 0.00021 0.00183 -0.00336 -0.00153 1.85905 A27 1.87056 -0.00004 -0.00061 0.00066 0.00005 1.87061 A28 1.93053 0.00018 -0.00096 0.00191 0.00095 1.93148 A29 1.92812 0.00016 -0.00020 0.00087 0.00067 1.92879 A30 1.92919 0.00028 0.00029 -0.00022 0.00007 1.92926 A31 1.93722 -0.00009 -0.00036 0.00030 -0.00007 1.93715 A32 1.89536 -0.00015 0.00007 -0.00004 0.00003 1.89539 A33 1.88762 -0.00014 -0.00033 0.00027 -0.00006 1.88756 A34 1.88494 -0.00008 0.00054 -0.00121 -0.00067 1.88427 A35 1.93996 -0.00010 -0.00013 0.00011 -0.00002 1.93994 A36 1.91003 -0.00010 -0.00096 0.00150 0.00054 1.91057 A37 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0.01120 0.00033 -0.00113 0.00433 0.00319 0.01439 D248 -3.13907 0.00052 -0.00021 0.00215 0.00192 -3.13714 D249 -0.05523 0.00041 0.00235 0.01113 0.01348 -0.04175 D250 2.03133 0.00052 -0.00197 0.01848 0.01651 2.04784 D251 -2.11658 0.00070 0.00240 0.01292 0.01532 -2.10126 D252 3.09747 -0.00014 0.00052 0.01056 0.01108 3.10855 D253 -1.09916 -0.00002 -0.00380 0.01791 0.01411 -1.08505 D254 1.03612 0.00016 0.00057 0.01235 0.01292 1.04904 D255 -3.12629 -0.00003 -0.00053 0.00212 0.00159 -3.12470 D256 0.03088 -0.00022 -0.00212 0.00352 0.00139 0.03227 D257 0.00655 0.00016 0.00039 -0.00007 0.00032 0.00687 D258 -3.11947 -0.00003 -0.00120 0.00133 0.00012 -3.11935 D259 3.11277 0.00046 0.00336 -0.00318 0.00019 3.11296 D260 -0.02273 -0.00001 0.00230 -0.00261 -0.00030 -0.02304 D261 -0.01325 0.00027 0.00177 -0.00178 -0.00001 -0.01325 D262 3.13444 -0.00020 0.00071 -0.00121 -0.00050 3.13394 D263 -0.02877 0.00042 0.00158 -0.00340 -0.00182 -0.03058 D264 3.11702 0.00102 0.00374 -0.00016 0.00357 3.12058 D265 3.11886 -0.00005 0.00052 -0.00283 -0.00230 3.11656 D266 -0.01854 0.00056 0.00268 0.00040 0.00308 -0.01546 D267 0.18214 -0.00075 -0.02224 0.04110 0.01886 0.20101 D268 -1.89592 -0.00079 -0.02050 0.03819 0.01769 -1.87823 D269 2.23213 -0.00102 -0.02006 0.03719 0.01713 2.24926 D270 -2.96387 -0.00139 -0.02451 0.03769 0.01318 -2.95069 D271 1.24125 -0.00143 -0.02277 0.03478 0.01200 1.25326 D272 -0.91389 -0.00166 -0.02233 0.03378 0.01145 -0.90244 D273 -1.02074 0.00008 0.01189 -0.01498 -0.00309 -1.02383 D274 -3.12337 0.00005 0.01295 -0.01674 -0.00378 -3.12716 D275 1.08261 0.00011 0.01191 -0.01471 -0.00280 1.07981 D276 1.07209 0.00004 0.00895 -0.01030 -0.00135 1.07073 D277 -1.03055 0.00001 0.01002 -0.01206 -0.00205 -1.03260 D278 -3.10774 0.00007 0.00897 -0.01004 -0.00107 -3.10881 D279 3.11489 -0.00010 0.00869 -0.01190 -0.00321 3.11168 D280 1.01225 -0.00012 0.00975 -0.01366 -0.00391 1.00835 D281 -1.06494 -0.00007 0.00871 -0.01163 -0.00293 -1.06787 D282 -3.11906 -0.00028 -0.01827 0.02378 0.00552 -3.11355 D283 1.07605 -0.00023 -0.01744 0.02271 0.00527 1.08132 D284 -1.04038 -0.00023 -0.01800 0.02343 0.00543 -1.03495 D285 1.08858 0.00002 -0.01835 0.02542 0.00707 1.09565 D286 -0.99949 0.00007 -0.01753 0.02435 0.00682 -0.99267 D287 -3.11592 0.00007 -0.01809 0.02507 0.00699 -3.10894 D288 -0.96222 0.00001 -0.01678 0.02404 0.00726 -0.95496 D289 -3.05030 0.00006 -0.01596 0.02297 0.00701 -3.04328 D290 1.11645 0.00006 -0.01652 0.02369 0.00718 1.12363 D291 -1.07857 -0.00023 -0.02103 0.03771 0.01668 -1.06189 D292 3.12738 -0.00010 -0.02153 0.03858 0.01704 -3.13877 D293 1.02293 -0.00038 -0.02068 0.03674 0.01606 1.03899 D294 3.13463 0.00007 -0.02129 0.03832 0.01703 -3.13152 D295 1.05739 0.00020 -0.02179 0.03918 0.01739 1.07478 D296 -1.04705 -0.00008 -0.02094 0.03735 0.01641 -1.03064 D297 1.09592 0.00033 -0.02118 0.03820 0.01701 1.11294 D298 -0.98132 0.00046 -0.02169 0.03906 0.01737 -0.96394 D299 -3.08576 0.00018 -0.02083 0.03722 0.01639 -3.06937 D300 -0.90588 -0.00070 0.00242 -0.00680 -0.00439 -0.91027 D301 -3.00491 -0.00050 0.00302 -0.00739 -0.00437 -3.00928 D302 1.20283 -0.00054 0.00314 -0.00773 -0.00459 1.19824 D303 1.15321 -0.00028 0.00441 -0.00974 -0.00533 1.14788 D304 -0.94582 -0.00007 0.00501 -0.01033 -0.00531 -0.95113 D305 -3.02127 -0.00011 0.00514 -0.01067 -0.00553 -3.02680 D306 -3.07339 0.00053 0.00208 -0.00504 -0.00296 -3.07635 D307 1.11076 0.00073 0.00268 -0.00563 -0.00295 1.10781 D308 -0.96469 0.00069 0.00281 -0.00597 -0.00316 -0.96785 Item Value Threshold Converged? Maximum Force 0.005277 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.722962 0.001800 NO RMS Displacement 0.157175 0.001200 NO Predicted change in Energy=-1.053908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 15:26:07 2013, MaxMem= 2147483648 cpu: 14.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.34D-01 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 50 0 0.105672 -0.628963 -1.510120 2 15 0 1.875109 0.358054 0.106830 3 6 0 3.252022 0.312387 -1.173683 4 6 0 3.696225 1.563321 -1.696761 5 6 0 4.767683 1.590349 -2.598409 6 1 0 5.111155 2.542390 -2.995591 7 6 0 5.416784 0.419516 -2.984265 8 1 0 6.261922 0.460965 -3.669713 9 6 0 4.968407 -0.802856 -2.495155 10 1 0 5.461623 -1.720682 -2.810788 11 6 0 3.881984 -0.886222 -1.611423 12 6 0 3.010422 2.874795 -1.323494 13 1 0 2.591284 2.740555 -0.320798 14 6 0 1.818835 3.143509 -2.264277 15 1 0 2.157406 3.200914 -3.307282 16 1 0 1.327686 4.089830 -2.003054 17 1 0 1.071401 2.342589 -2.190916 18 6 0 3.942943 4.096421 -1.266179 19 1 0 4.814336 3.899625 -0.629777 20 1 0 3.396479 4.954817 -0.854425 21 1 0 4.302342 4.384571 -2.262675 22 6 0 3.442135 -2.286796 -1.195673 23 1 0 2.511564 -2.200185 -0.639005 24 6 0 4.469264 -2.947716 -0.256525 25 1 0 5.447204 -3.022855 -0.750510 26 1 0 4.141229 -3.960513 0.011823 27 1 0 4.584240 -2.368473 0.664965 28 6 0 3.155225 -3.181495 -2.418770 29 1 0 2.421703 -2.712159 -3.086591 30 1 0 2.757080 -4.150419 -2.089210 31 1 0 4.069112 -3.369801 -2.995555 32 6 0 2.558827 -0.702535 1.494581 33 6 0 1.982637 -1.907462 1.987110 34 6 0 2.602302 -2.582954 3.048912 35 1 0 2.159278 -3.501851 3.424662 36 6 0 3.779219 -2.114123 3.623997 37 1 0 4.254005 -2.665869 4.433631 38 6 0 4.335037 -0.928520 3.156431 39 1 0 5.250149 -0.548790 3.606748 40 6 0 3.738214 -0.196973 2.121044 41 6 0 0.693681 -2.500917 1.437415 42 1 0 0.623266 -2.184343 0.386318 43 6 0 -0.526925 -1.919295 2.165817 44 1 0 -0.493287 -2.199491 3.226821 45 1 0 -1.458715 -2.303295 1.734752 46 1 0 -0.546117 -0.826246 2.096379 47 6 0 0.647371 -4.038732 1.411540 48 1 0 1.549025 -4.453061 0.945210 49 1 0 -0.228050 -4.369341 0.838568 50 1 0 0.557334 -4.457609 2.421286 51 6 0 4.415622 1.117889 1.732452 52 1 0 3.765644 1.634599 1.022274 53 6 0 5.769987 0.872374 1.040623 54 1 0 6.448134 0.325679 1.709844 55 1 0 6.242732 1.829217 0.782643 56 1 0 5.641812 0.292163 0.121559 57 6 0 4.571290 2.061298 2.941825 58 1 0 3.603997 2.234472 3.429332 59 1 0 4.974666 3.027538 2.611380 60 1 0 5.260425 1.646480 3.688429 61 15 0 -1.863590 0.169860 -0.284450 62 6 0 -3.441788 -0.363671 -1.086233 63 6 0 -4.371917 0.638507 -1.485498 64 6 0 -5.590848 0.257163 -2.058122 65 1 0 -6.302336 1.027678 -2.349610 66 6 0 -5.898546 -1.083444 -2.273616 67 1 0 -6.847772 -1.363822 -2.727500 68 6 0 -4.980357 -2.062722 -1.907956 69 1 0 -5.219254 -3.109307 -2.085254 70 6 0 -3.756519 -1.738506 -1.304841 71 6 0 -4.101336 2.125805 -1.308214 72 1 0 -3.047854 2.223899 -1.031582 73 6 0 -4.951956 2.720045 -0.170520 74 1 0 -6.021091 2.609844 -0.397138 75 1 0 -4.733857 3.789133 -0.051710 76 1 0 -4.743997 2.218113 0.779498 77 6 0 -4.287593 2.917112 -2.615876 78 1 0 -3.672382 2.495241 -3.420126 79 1 0 -3.994153 3.963975 -2.462474 80 1 0 -5.334635 2.907964 -2.944024 81 6 0 -2.842385 -2.904622 -0.932263 82 1 0 -2.012453 -2.500050 -0.345345 83 6 0 -3.541908 -3.964422 -0.056182 84 1 0 -3.952189 -3.518884 0.855432 85 1 0 -2.822470 -4.742391 0.230926 86 1 0 -4.362045 -4.452595 -0.596918 87 6 0 -2.256013 -3.567728 -2.193843 88 1 0 -3.055844 -4.030255 -2.787096 89 1 0 -1.536409 -4.350304 -1.916669 90 1 0 -1.744918 -2.833934 -2.828231 91 6 0 -2.300105 1.112579 1.248952 92 6 0 -1.761317 2.412156 1.485640 93 6 0 -2.269021 3.166115 2.553324 94 1 0 -1.872759 4.165305 2.720317 95 6 0 -3.266161 2.677789 3.390127 96 1 0 -3.653014 3.291106 4.202265 97 6 0 -3.749887 1.389577 3.188109 98 1 0 -4.511014 0.988914 3.854284 99 6 0 -3.275234 0.584064 2.145251 100 6 0 -0.662690 3.074534 0.653352 101 1 0 -0.332987 2.373579 -0.119661 102 6 0 -1.163535 4.361390 -0.037645 103 1 0 -2.015475 4.172063 -0.696872 104 1 0 -0.356140 4.801437 -0.636521 105 1 0 -1.472167 5.102475 0.711219 106 6 0 0.561848 3.407672 1.530519 107 1 0 1.327808 3.907162 0.925722 108 1 0 0.996897 2.496551 1.953008 109 1 0 0.285118 4.084929 2.348495 110 6 0 -3.860529 -0.819096 2.041499 111 1 0 -3.261866 -1.378985 1.320930 112 6 0 -5.320479 -0.776721 1.547202 113 1 0 -5.935644 -0.207286 2.256677 114 1 0 -5.732242 -1.791550 1.479124 115 1 0 -5.398296 -0.306408 0.563241 116 6 0 -3.777539 -1.579902 3.381265 117 1 0 -2.760533 -1.566581 3.785610 118 1 0 -4.081633 -2.624455 3.233827 119 1 0 -4.451116 -1.138171 4.126361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0752725 0.0416491 0.0394114 Leave Link 202 at Tue Oct 8 15:26:07 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7931.2236634452 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3397693598 Hartrees. Nuclear repulsion after empirical dispersion term = 7930.8838940855 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 15:26:07 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125711 LenP2D= 260633. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.97D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1450 1450 1450 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 15:26:20 2013, MaxMem= 2147483648 cpu: 100.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 15:26:21 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998874 0.045895 0.006268 0.010226 Ang= 5.44 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42198477663 Leave Link 401 at Tue Oct 8 15:27:01 2013, MaxMem= 2147483648 cpu: 316.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.36138758935 DIIS: error= 3.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.36138758935 IErMin= 1 ErrMin= 3.03D-03 ErrMax= 3.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-02 BMatP= 3.40D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.439 Goal= None Shift= 0.000 GapD= 0.439 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.98D-04 MaxDP=4.27D-02 OVMax= 3.08D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.98D-04 CP: 1.00D+00 E= -2555.41732023188 Delta-E= -0.055932642532 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41732023188 IErMin= 2 ErrMin= 2.78D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-04 BMatP= 3.40D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.850D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.848D-02 0.992D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.59D-05 MaxDP=7.84D-03 DE=-5.59D-02 OVMax= 1.36D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 7.58D-05 CP: 1.00D+00 9.97D-01 E= -2555.41569143049 Delta-E= 0.001628801396 Rises=F Damp=F DIIS: error= 8.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41732023188 IErMin= 2 ErrMin= 2.78D-04 ErrMax= 8.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 3.14D-04 IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 Coeff-Com: -0.155D-02 0.709D+00 0.292D+00 Coeff-En: 0.000D+00 0.796D+00 0.204D+00 Coeff: -0.404D-03 0.773D+00 0.227D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=3.66D-03 DE= 1.63D-03 OVMax= 9.51D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 9.98D-01 6.78D-01 E= -2555.41756489988 Delta-E= -0.001873469391 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41756489988 IErMin= 4 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 3.14D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.149D-02 0.399D+00 0.872D-01 0.515D+00 Coeff-En: 0.000D+00 0.236D+00 0.000D+00 0.764D+00 Coeff: -0.148D-02 0.399D+00 0.870D-01 0.515D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.53D-03 DE=-1.87D-03 OVMax= 5.85D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 9.98D-01 5.65D-01 1.16D+00 E= -2555.41757973300 Delta-E= -0.000014833126 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41757973300 IErMin= 5 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 6.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 EnCoef did 9 forward-backward iterations Coeff-Com: -0.933D-03 0.222D+00 0.281D-01 0.414D+00 0.337D+00 Coeff-En: 0.000D+00 0.849D-01 0.000D+00 0.471D+00 0.444D+00 Coeff: -0.932D-03 0.222D+00 0.280D-01 0.414D+00 0.337D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=1.35D-03 DE=-1.48D-05 OVMax= 3.99D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.85D-06 CP: 1.00D+00 9.97D-01 5.76D-01 1.33D+00 9.56D-01 E= -2555.41758133272 Delta-E= -0.000001599716 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41758133272 IErMin= 6 ErrMin= 6.05D-05 ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-03 0.101D+00 0.388D-02 0.243D+00 0.291D+00 0.362D+00 Coeff: -0.442D-03 0.101D+00 0.388D-02 0.243D+00 0.291D+00 0.362D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=8.50D-04 DE=-1.60D-06 OVMax= 1.11D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2555.41808656703 Delta-E= -0.000505234309 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41808656703 IErMin= 1 ErrMin= 5.27D-04 ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=8.50D-04 DE=-5.05D-04 OVMax= 2.23D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.38D-04 CP: 9.87D-01 E= -2555.41836015031 Delta-E= -0.000273583277 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41836015031 IErMin= 2 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 2.89D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01 0.984D+00 Coeff: 0.160D-01 0.984D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=1.68D-03 DE=-2.74D-04 OVMax= 3.55D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.30D-06 CP: 9.87D-01 1.00D+00 E= -2555.41831142865 Delta-E= 0.000048721651 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41836015031 IErMin= 2 ErrMin= 4.72D-05 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 3.73D-06 IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 Coeff-Com: 0.662D-03 0.776D+00 0.223D+00 Coeff-En: 0.000D+00 0.856D+00 0.144D+00 Coeff: 0.287D-03 0.821D+00 0.179D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=9.40D-04 DE= 4.87D-05 OVMax= 2.44D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 9.87D-01 1.00D+00 4.36D-01 E= -2555.41836271853 Delta-E= -0.000051289871 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41836271853 IErMin= 4 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 3.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.526D+00 0.845D-01 0.390D+00 Coeff: -0.265D-03 0.526D+00 0.845D-01 0.390D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.89D-04 DE=-5.13D-05 OVMax= 3.36D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.47D-07 CP: 9.87D-01 1.00D+00 3.37D-01 7.48D-01 E= -2555.41836458169 Delta-E= -0.000001863160 Rises=F Damp=F DIIS: error= 7.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41836458169 IErMin= 5 ErrMin= 7.10D-06 ErrMax= 7.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-08 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.291D+00 0.305D-01 0.303D+00 0.376D+00 Coeff: -0.241D-03 0.291D+00 0.305D-01 0.303D+00 0.376D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=1.11D-04 DE=-1.86D-06 OVMax= 2.06D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 9.87D-01 1.00D+00 3.05D-01 6.99D-01 5.80D-01 E= -2555.41836470542 Delta-E= -0.000000123731 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41836470542 IErMin= 6 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 9.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.134D+00 0.965D-02 0.162D+00 0.273D+00 0.421D+00 Coeff: -0.140D-03 0.134D+00 0.965D-02 0.162D+00 0.273D+00 0.421D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.09D-05 DE=-1.24D-07 OVMax= 3.04D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 8.40D-08 CP: 9.87D-01 1.00D+00 3.01D-01 6.96D-01 6.01D-01 CP: 7.73D-01 E= -2555.41836471733 Delta-E= -0.000000011911 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.41836471733 IErMin= 7 ErrMin= 4.84D-07 ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-10 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-04 0.391D-01 0.199D-02 0.525D-01 0.115D+00 0.258D+00 Coeff-Com: 0.534D+00 Coeff: -0.508D-04 0.391D-01 0.199D-02 0.525D-01 0.115D+00 0.258D+00 Coeff: 0.534D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=4.53D-06 DE=-1.19D-08 OVMax= 1.88D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 9.87D-01 1.00D+00 3.03D-01 6.92D-01 6.03D-01 CP: 8.07D-01 8.52D-01 E= -2555.41836471795 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.41836471795 IErMin= 8 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 9.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04 0.969D-02 0.148D-03 0.152D-01 0.477D-01 0.134D+00 Coeff-Com: 0.429D+00 0.364D+00 Coeff: -0.186D-04 0.969D-02 0.148D-03 0.152D-01 0.477D-01 0.134D+00 Coeff: 0.429D+00 0.364D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=2.96D-06 DE=-6.20D-10 OVMax= 6.11D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 9.87D-01 1.00D+00 3.03D-01 6.98D-01 6.08D-01 CP: 8.00D-01 8.51D-01 5.22D-01 E= -2555.41836471859 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.41836471859 IErMin= 9 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-05 0.689D-03-0.289D-03 0.286D-02 0.171D-01 0.562D-01 Coeff-Com: 0.226D+00 0.253D+00 0.444D+00 Coeff: -0.507D-05 0.689D-03-0.289D-03 0.286D-02 0.171D-01 0.562D-01 Coeff: 0.226D+00 0.253D+00 0.444D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=9.47D-07 DE=-6.46D-10 OVMax= 1.91D-06 SCF Done: E(RB97D) = -2555.41836472 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0045 KE= 2.544092096586D+03 PE=-2.182897244283D+04 EE= 8.798578087444D+03 Leave Link 502 at Tue Oct 8 15:46:19 2013, MaxMem= 2147483648 cpu: 9252.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125711 LenP2D= 260633. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 15:46:26 2013, MaxMem= 2147483648 cpu: 46.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 15:46:26 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 15:57:24 2013, MaxMem= 2147483648 cpu: 5260.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.79083860D-01-2.05613438D-01 1.28648307D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000535620 -0.001147688 0.000176056 2 15 0.000580515 -0.001937399 -0.000671412 3 6 0.000216806 -0.000264986 0.000775807 4 6 0.000097805 -0.000087849 0.000161223 5 6 -0.000280433 -0.000091726 -0.000070811 6 1 -0.000147531 0.000252019 0.000007534 7 6 -0.000229605 -0.000061298 0.000013515 8 1 0.000095006 0.000002954 0.000016612 9 6 0.000178608 0.000069337 0.000151957 10 1 -0.000004591 0.000089327 0.000308518 11 6 -0.000105784 0.000673990 -0.000655087 12 6 -0.000454607 -0.000428059 -0.000059541 13 1 -0.000686994 0.000052054 0.000043884 14 6 0.000572379 -0.000141700 0.000162313 15 1 0.000322154 0.000227629 -0.000278151 16 1 -0.000277308 0.000447277 0.000009924 17 1 -0.000018431 -0.000416851 -0.000451312 18 6 0.000414046 -0.000349010 -0.000406524 19 1 0.000151228 -0.000297131 0.000370799 20 1 -0.000377803 0.000144634 0.000047032 21 1 0.000454395 0.000265118 -0.000072115 22 6 0.000263643 0.000516042 0.001241703 23 1 -0.003256459 0.000491055 -0.000228088 24 6 0.000077313 0.000132018 0.000308807 25 1 0.000455035 -0.000097912 -0.000037246 26 1 -0.000185783 -0.000486463 -0.000260482 27 1 0.000251892 0.000129261 0.000288581 28 6 -0.000293465 0.000199572 0.000168151 29 1 -0.000092493 0.000466856 -0.000198213 30 1 -0.000256136 -0.000377512 0.000071732 31 1 0.000279293 -0.000402373 -0.000433157 32 6 0.000824335 0.000156680 0.000113757 33 6 0.000379746 -0.000741644 -0.000539859 34 6 0.000101626 0.000274039 0.000041488 35 1 0.000027705 -0.000060614 0.000091096 36 6 0.000161103 0.000083986 0.000136875 37 1 -0.000127082 -0.000066756 0.000083522 38 6 0.000082596 0.000137689 -0.000299282 39 1 0.000062079 0.000091193 0.000109869 40 6 -0.000097466 -0.000302631 -0.000255433 41 6 0.000878448 0.001357941 0.000238645 42 1 0.000982271 0.000645732 -0.000917101 43 6 0.000224988 -0.001353436 0.001610449 44 1 -0.000151900 -0.000467748 0.000488675 45 1 0.000491871 -0.000943865 0.001244987 46 1 -0.000924844 -0.001362176 0.000477294 47 6 -0.000214689 0.000531692 0.000087845 48 1 0.000461054 -0.000268885 0.000106642 49 1 -0.000238258 0.000334692 -0.000430971 50 1 -0.000470242 -0.000441897 -0.000020081 51 6 -0.000246755 0.000015411 -0.000921125 52 1 0.000453720 0.000317540 0.000102546 53 6 -0.000233244 -0.000009774 -0.000063417 54 1 -0.000001285 -0.000222200 0.000356232 55 1 0.000157802 0.000504351 0.000136473 56 1 0.000035373 -0.000291165 -0.000153358 57 6 -0.000215222 -0.000503553 -0.000267149 58 1 -0.000430240 0.000187031 -0.000118912 59 1 0.000367393 0.000395704 0.000063551 60 1 -0.000028143 -0.000274584 0.000405950 61 15 -0.001397246 0.001547304 -0.002041875 62 6 0.001524793 0.000549871 -0.000978164 63 6 0.001863777 0.000363964 -0.000494873 64 6 0.000437958 0.000102529 -0.000205495 65 1 -0.000078798 0.000049540 0.000221557 66 6 -0.000142508 0.000119927 0.000030986 67 1 -0.000017516 -0.000009861 -0.000090369 68 6 -0.000051099 0.000208864 0.000365100 69 1 0.000021348 -0.000225062 0.000112445 70 6 0.000222006 0.000757000 0.000414143 71 6 0.000630385 0.000054284 0.000605730 72 1 0.000254282 0.001294359 0.001697939 73 6 -0.000017790 -0.000124976 -0.000076801 74 1 -0.000250487 0.000234174 -0.000484315 75 1 0.000172935 0.000399100 0.000243532 76 1 0.000054888 0.000754004 -0.000600738 77 6 -0.000213855 -0.000392015 -0.000314297 78 1 0.000451678 -0.000124319 -0.000151002 79 1 -0.000050947 0.000235714 0.000325058 80 1 -0.000212436 0.000295569 -0.000580617 81 6 -0.000495875 0.000891818 0.000769684 82 1 0.000531153 -0.000021260 0.000351990 83 6 0.000385281 0.000865020 0.000140336 84 1 -0.001307187 0.000598617 0.000697696 85 1 0.000265943 -0.000194522 0.000362231 86 1 -0.000183258 -0.000088615 -0.000547910 87 6 0.000033969 0.000291356 0.000138089 88 1 0.000040502 -0.000007815 -0.000371498 89 1 -0.000024584 -0.000402345 0.000233317 90 1 0.000362020 0.000548015 0.000497382 91 6 0.000022947 0.000761238 0.000592390 92 6 -0.000226524 -0.000118180 -0.000858582 93 6 0.000110223 -0.000275275 -0.000236150 94 1 0.000120860 0.000011323 0.000128186 95 6 -0.000128643 -0.000142545 0.000012913 96 1 -0.000076338 0.000056816 0.000032419 97 6 0.000178313 -0.000104962 0.000385677 98 1 0.000020675 0.000383652 0.000090723 99 6 0.000138864 -0.000562176 0.000596724 100 6 -0.000248234 -0.000127761 -0.000742411 101 1 0.000580899 0.000042269 -0.000149194 102 6 -0.000288000 -0.000589040 0.000277305 103 1 -0.000469894 -0.000855436 -0.002239090 104 1 0.000392801 -0.000070035 0.000168064 105 1 -0.000147362 0.000289716 0.000115280 106 6 -0.000572233 -0.000444367 -0.000106733 107 1 0.000604265 0.000015878 0.000062164 108 1 -0.000178468 -0.000240977 0.000504598 109 1 -0.000348269 0.000273527 0.000233083 110 6 -0.000531467 0.000093015 -0.000296776 111 1 0.000334750 0.000319916 -0.002018375 112 6 -0.000274373 -0.000203525 -0.000176128 113 1 -0.000460513 0.000137390 0.000149289 114 1 0.000249587 -0.000845778 -0.000128700 115 1 -0.002503860 -0.001108104 0.000894130 116 6 0.000115698 0.000321694 -0.000156287 117 1 0.000467173 -0.000098384 0.000624838 118 1 0.000018977 -0.000281094 -0.000459140 119 1 -0.000302237 -0.000502973 0.000019307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256459 RMS 0.000552009 Leave Link 716 at Tue Oct 8 15:57:24 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017680619 RMS 0.001983291 Search for a local minimum. Step number 15 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19833D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 DE= 3.03D-03 DEPred=-1.05D-03 R=-2.87D+00 Trust test=-2.87D+00 RLast= 4.92D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92829. Iteration 1 RMS(Cart)= 0.11514839 RMS(Int)= 0.00240427 Iteration 2 RMS(Cart)= 0.00466806 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 ITry= 1 IFail=0 DXMaxC= 6.39D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89860 0.00201 0.00894 0.00000 0.00894 4.90753 R2 4.63595 0.00241 0.00749 0.00000 0.00749 4.64344 R3 3.55434 -0.00280 0.00100 0.00000 0.00100 3.55533 R4 3.54452 0.00232 -0.00289 0.00000 -0.00289 3.54163 R5 2.69626 -0.00116 -0.00363 0.00000 -0.00363 2.69264 R6 2.68921 -0.00361 -0.00253 0.00000 -0.00253 2.68669 R7 2.64678 -0.00023 -0.00064 0.00000 -0.00064 2.64614 R8 2.88431 -0.00053 -0.00269 0.00000 -0.00269 2.88161 R9 2.05460 0.00015 0.00048 0.00000 0.00048 2.05508 R10 2.63281 0.00075 0.00004 0.00000 0.00004 2.63284 R11 2.05782 0.00010 0.00028 0.00000 0.00028 2.05810 R12 2.62833 0.00049 0.00008 0.00000 0.00008 2.62840 R13 2.05737 -0.00013 0.00019 0.00000 0.00019 2.05755 R14 2.65118 -0.00005 -0.00015 0.00000 -0.00015 2.65102 R15 2.88326 0.00017 -0.00084 0.00000 -0.00084 2.88242 R16 2.06931 0.00063 0.00217 0.00000 0.00217 2.07148 R17 2.91359 0.00046 0.00112 0.00000 0.00112 2.91470 R18 2.90628 0.00005 0.00115 0.00000 0.00115 2.90743 R19 2.07508 0.00045 0.00136 0.00000 0.00136 2.07644 R20 2.07439 0.00053 0.00168 0.00000 0.00168 2.07607 R21 2.07484 0.00054 0.00143 0.00000 0.00143 2.07627 R22 2.07273 0.00049 0.00168 0.00000 0.00168 2.07441 R23 2.07441 0.00036 0.00145 0.00000 0.00145 2.07586 R24 2.07457 0.00052 0.00156 0.00000 0.00156 2.07614 R25 2.05567 0.00326 0.00341 0.00000 0.00341 2.05909 R26 2.91153 0.00047 0.00030 0.00000 0.00030 2.91183 R27 2.91457 0.00020 0.00054 0.00000 0.00054 2.91512 R28 2.07529 0.00044 0.00158 0.00000 0.00158 2.07687 R29 2.07472 0.00058 0.00153 0.00000 0.00153 2.07625 R30 2.06827 0.00013 0.00102 0.00000 0.00102 2.06928 R31 2.07381 0.00048 0.00153 0.00000 0.00153 2.07534 R32 2.07521 0.00040 0.00178 0.00000 0.00178 2.07700 R33 2.07296 0.00028 0.00141 0.00000 0.00141 2.07437 R34 2.69008 0.00177 -0.00385 0.00000 -0.00385 2.68622 R35 2.69841 -0.00004 -0.00458 0.00000 -0.00458 2.69383 R36 2.65081 0.00052 -0.00092 0.00000 -0.00092 2.64989 R37 2.87571 -0.00285 -0.00381 0.00000 -0.00381 2.87190 R38 2.05436 0.00001 0.00094 0.00000 0.00094 2.05530 R39 2.62914 -0.00067 -0.00021 0.00000 -0.00021 2.62893 R40 2.05742 0.00013 0.00029 0.00000 0.00029 2.05771 R41 2.62747 -0.00141 0.00083 0.00000 0.00083 2.62830 R42 2.05660 0.00013 0.00033 0.00000 0.00033 2.05693 R43 2.64790 -0.00085 -0.00051 0.00000 -0.00051 2.64739 R44 2.88995 -0.00016 -0.00206 0.00000 -0.00206 2.88789 R45 2.07868 0.00148 0.00194 0.00000 0.00194 2.08062 R46 2.90227 -0.00168 0.00031 0.00000 0.00031 2.90258 R47 2.90778 -0.00007 0.00073 0.00000 0.00073 2.90851 R48 2.07472 0.00061 0.00135 0.00000 0.00135 2.07607 R49 2.07139 -0.00128 0.00056 0.00000 0.00056 2.07194 R50 2.07005 -0.00118 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-0.00051 -0.01139 0.00000 -0.01139 1.03765 D255 -3.12470 -0.00052 -0.00204 0.00000 -0.00204 -3.12674 D256 0.03227 -0.00044 -0.00354 0.00000 -0.00354 0.02873 D257 0.00687 0.00014 0.00012 0.00000 0.00012 0.00699 D258 -3.11935 0.00022 -0.00139 0.00000 -0.00139 -3.12073 D259 3.11296 0.00001 0.00339 0.00000 0.00339 3.11634 D260 -0.02304 -0.00057 0.00272 0.00000 0.00272 -0.02032 D261 -0.01325 0.00009 0.00188 0.00000 0.00188 -0.01137 D262 3.13394 -0.00050 0.00121 0.00000 0.00121 3.13515 D263 -0.03058 0.00113 0.00335 0.00000 0.00336 -0.02723 D264 3.12058 -0.00018 0.00065 0.00000 0.00065 3.12123 D265 3.11656 0.00055 0.00269 0.00000 0.00269 3.11925 D266 -0.01546 -0.00076 -0.00002 0.00000 -0.00002 -0.01548 D267 0.20101 -0.00302 -0.04106 0.00000 -0.04106 0.15995 D268 -1.87823 -0.00488 -0.03813 0.00000 -0.03813 -1.91636 D269 2.24926 -0.00289 -0.03715 0.00000 -0.03715 2.21211 D270 -2.95069 -0.00167 -0.03820 0.00000 -0.03820 -2.98888 D271 1.25326 -0.00353 -0.03526 0.00000 -0.03526 1.21799 D272 -0.90244 -0.00154 -0.03428 0.00000 -0.03428 -0.93672 D273 -1.02383 0.00031 0.01546 0.00000 0.01546 -1.00837 D274 -3.12716 0.00054 0.01723 0.00000 0.01723 -3.10993 D275 1.07981 0.00021 0.01521 0.00000 0.01521 1.09502 D276 1.07073 -0.00045 0.01074 0.00000 0.01074 1.08147 D277 -1.03260 -0.00022 0.01251 0.00000 0.01251 -1.02009 D278 -3.10881 -0.00055 0.01049 0.00000 0.01049 -3.09832 D279 3.11168 0.00010 0.01218 0.00000 0.01218 3.12386 D280 1.00835 0.00033 0.01395 0.00000 0.01395 1.02230 D281 -1.06787 0.00000 0.01194 0.00000 0.01194 -1.05593 D282 -3.11355 0.00036 -0.02447 0.00000 -0.02447 -3.13801 D283 1.08132 0.00030 -0.02336 0.00000 -0.02336 1.05795 D284 -1.03495 0.00033 -0.02411 0.00000 -0.02411 -1.05906 D285 1.09565 -0.00023 -0.02600 0.00000 -0.02600 1.06965 D286 -0.99267 -0.00029 -0.02490 0.00000 -0.02490 -1.01756 D287 -3.10894 -0.00027 -0.02564 0.00000 -0.02564 -3.13458 D288 -0.95496 -0.00041 -0.02451 0.00000 -0.02451 -0.97948 D289 -3.04328 -0.00047 -0.02341 0.00000 -0.02341 -3.06669 D290 1.12363 -0.00044 -0.02415 0.00000 -0.02415 1.09948 D291 -1.06189 0.00023 -0.03776 0.00000 -0.03776 -1.09965 D292 -3.13877 0.00059 -0.03863 0.00000 -0.03863 3.10579 D293 1.03899 0.00028 -0.03681 0.00000 -0.03681 1.00218 D294 -3.13152 -0.00102 -0.03836 0.00000 -0.03836 3.11330 D295 1.07478 -0.00066 -0.03923 0.00000 -0.03923 1.03556 D296 -1.03064 -0.00097 -0.03741 0.00000 -0.03741 -1.06805 D297 1.11294 -0.00023 -0.03823 0.00000 -0.03823 1.07471 D298 -0.96394 0.00013 -0.03910 0.00000 -0.03910 -1.00304 D299 -3.06937 -0.00018 -0.03728 0.00000 -0.03728 -3.10665 D300 -0.91027 0.00053 0.00663 0.00000 0.00663 -0.90363 D301 -3.00928 0.00073 0.00725 0.00000 0.00725 -3.00203 D302 1.19824 0.00076 0.00759 0.00000 0.00759 1.20583 D303 1.14788 -0.00004 0.00962 0.00000 0.00962 1.15750 D304 -0.95113 0.00016 0.01024 0.00000 0.01024 -0.94089 D305 -3.02680 0.00019 0.01057 0.00000 0.01057 -3.01622 D306 -3.07635 -0.00083 0.00495 0.00000 0.00495 -3.07140 D307 1.10781 -0.00063 0.00557 0.00000 0.00557 1.11339 D308 -0.96785 -0.00059 0.00591 0.00000 0.00591 -0.96194 Item Value Threshold Converged? Maximum Force 0.017681 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.639270 0.001800 NO RMS Displacement 0.116649 0.001200 NO Predicted change in Energy=-3.443008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 15:57:26 2013, MaxMem= 2147483648 cpu: 12.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.48D-02 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 50 0 0.106263 -0.565827 -1.501078 2 15 0 1.860765 0.373920 0.167085 3 6 0 3.213216 0.443727 -1.138929 4 6 0 3.628711 1.731080 -1.586563 5 6 0 4.674415 1.833519 -2.512188 6 1 0 4.994675 2.815452 -2.852629 7 6 0 5.324506 0.699617 -2.994645 8 1 0 6.149251 0.798005 -3.699095 9 6 0 4.903550 -0.558718 -2.577550 10 1 0 5.398005 -1.447548 -2.966138 11 6 0 3.842838 -0.713872 -1.672655 12 6 0 2.932390 3.002273 -1.112775 13 1 0 2.537180 2.803173 -0.109890 14 6 0 1.719388 3.310126 -2.014349 15 1 0 2.042840 3.469600 -3.052286 16 1 0 1.199709 4.213402 -1.666546 17 1 0 1.000749 2.479087 -2.003991 18 6 0 3.849689 4.232536 -1.002606 19 1 0 4.747489 4.005521 -0.413176 20 1 0 3.305656 5.049941 -0.510090 21 1 0 4.167965 4.597407 -1.988805 22 6 0 3.433761 -2.143208 -1.331732 23 1 0 2.541156 -2.107612 -0.707822 24 6 0 4.524975 -2.863337 -0.516283 25 1 0 5.454871 -2.933762 -1.097839 26 1 0 4.199082 -3.881784 -0.263874 27 1 0 4.731808 -2.326944 0.415686 28 6 0 3.066963 -2.949171 -2.594879 29 1 0 2.283098 -2.441441 -3.172685 30 1 0 2.699214 -3.944590 -2.308661 31 1 0 3.938261 -3.085478 -3.248503 32 6 0 2.615171 -0.785021 1.432066 33 6 0 2.095080 -2.050916 1.816311 34 6 0 2.767108 -2.806270 2.787984 35 1 0 2.362209 -3.772241 3.081022 36 6 0 3.944718 -2.354622 3.375012 37 1 0 4.460400 -2.964899 4.114822 38 6 0 4.447430 -1.109825 3.011426 39 1 0 5.362855 -0.741966 3.471285 40 6 0 3.795483 -0.303055 2.069768 41 6 0 0.809580 -2.631861 1.250967 42 1 0 0.636614 -2.152886 0.274799 43 6 0 -0.387139 -2.270360 2.143386 44 1 0 -0.239757 -2.686509 3.149386 45 1 0 -1.317274 -2.679812 1.731869 46 1 0 -0.502249 -1.183495 2.229856 47 6 0 0.858467 -4.143921 0.967843 48 1 0 1.739455 -4.403996 0.367699 49 1 0 -0.043418 -4.440127 0.415692 50 1 0 0.886634 -4.731443 1.894884 51 6 0 4.416068 1.065239 1.790387 52 1 0 3.741863 1.622981 1.135679 53 6 0 5.767055 0.932429 1.061366 54 1 0 6.489223 0.385782 1.684236 55 1 0 6.181795 1.927766 0.849964 56 1 0 5.647210 0.399279 0.111968 57 6 0 4.555617 1.899975 3.079438 58 1 0 3.585250 2.007126 3.581668 59 1 0 4.935615 2.901667 2.834834 60 1 0 5.257123 1.436079 3.785782 61 15 0 -1.879607 0.193936 -0.269444 62 6 0 -3.446965 -0.325469 -1.089719 63 6 0 -4.380814 0.677680 -1.469444 64 6 0 -5.592365 0.298064 -2.058267 65 1 0 -6.310261 1.068715 -2.333209 66 6 0 -5.884135 -1.040684 -2.307893 67 1 0 -6.827362 -1.319753 -2.775202 68 6 0 -4.959021 -2.019970 -1.958526 69 1 0 -5.185956 -3.065548 -2.157408 70 6 0 -3.744273 -1.695941 -1.338135 71 6 0 -4.124089 2.161754 -1.248994 72 1 0 -3.079259 2.268567 -0.940733 73 6 0 -5.006780 2.721115 -0.116927 74 1 0 -6.070430 2.624563 -0.376971 75 1 0 -4.786328 3.785244 0.043314 76 1 0 -4.826011 2.186194 0.821626 77 6 0 -4.291775 2.981069 -2.542366 78 1 0 -3.655810 2.583673 -3.344041 79 1 0 -4.011018 4.027364 -2.358331 80 1 0 -5.332862 2.969766 -2.892212 81 6 0 -2.823455 -2.855141 -0.966255 82 1 0 -2.009999 -2.454860 -0.352615 83 6 0 -3.533164 -3.934985 -0.123843 84 1 0 -3.993728 -3.501614 0.771232 85 1 0 -2.804359 -4.693846 0.192415 86 1 0 -4.317448 -4.443842 -0.699836 87 6 0 -2.193371 -3.488308 -2.222292 88 1 0 -2.970526 -3.929428 -2.861332 89 1 0 -1.489016 -4.282823 -1.936410 90 1 0 -1.651022 -2.739118 -2.813433 91 6 0 -2.329367 1.044067 1.310893 92 6 0 -1.849084 2.355516 1.585663 93 6 0 -2.357842 3.039294 2.698335 94 1 0 -2.002811 4.048420 2.896993 95 6 0 -3.304170 2.466276 3.541286 96 1 0 -3.693673 3.024196 4.391402 97 6 0 -3.734639 1.166330 3.295239 98 1 0 -4.457015 0.701031 3.962754 99 6 0 -3.254413 0.430904 2.204236 100 6 0 -0.812864 3.095601 0.743410 101 1 0 -0.471509 2.434625 -0.060021 102 6 0 -1.407083 4.366931 0.100382 103 1 0 -2.276081 4.140975 -0.527350 104 1 0 -0.648785 4.858627 -0.523629 105 1 0 -1.722608 5.078553 0.875532 106 6 0 0.419672 3.469283 1.593165 107 1 0 1.149712 4.002666 0.971518 108 1 0 0.901406 2.571750 1.997024 109 1 0 0.137323 4.129538 2.424291 110 6 0 -3.773910 -0.992916 2.046694 111 1 0 -3.195140 -1.476700 1.256504 112 6 0 -5.261440 -1.004034 1.640958 113 1 0 -5.867676 -0.547321 2.435815 114 1 0 -5.609311 -2.035795 1.496367 115 1 0 -5.428627 -0.449851 0.712795 116 6 0 -3.572278 -1.825193 3.330309 117 1 0 -2.535614 -1.775446 3.680144 118 1 0 -3.825038 -2.876199 3.133599 119 1 0 -4.226718 -1.470204 4.137367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749786 0.0419116 0.0392909 Leave Link 202 at Tue Oct 8 15:57:26 2013, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7926.0722702175 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3399564846 Hartrees. Nuclear repulsion after empirical dispersion term = 7925.7323137330 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 15:57:26 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125570 LenP2D= 260347. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.99D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1449 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 15:57:39 2013, MaxMem= 2147483648 cpu: 100.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 15:57:39 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001803 0.000361 0.000709 Ang= 0.23 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.027908 -0.004816 -0.008693 Ang= -3.40 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 7.17D-02 Max alpha theta= 3.135 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 15:57:56 2013, MaxMem= 2147483648 cpu: 132.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41973136424 DIIS: error= 3.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41973136424 IErMin= 1 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 74.994 Goal= None Shift= 0.000 RMSDP=4.13D-04 MaxDP=2.80D-02 OVMax= 1.44D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.13D-04 CP: 1.00D+00 E= -2555.42014729054 Delta-E= -0.000415926304 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42014729054 IErMin= 2 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-02 0.991D+00 Coeff: 0.882D-02 0.991D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=5.54D-03 DE=-4.16D-04 OVMax= 7.55D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 9.90D-01 E= -2555.42010531169 Delta-E= 0.000041978852 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42014729054 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02 0.534D+00 0.464D+00 Coeff: 0.198D-02 0.534D+00 0.464D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=6.39D-04 DE= 4.20D-05 OVMax= 1.30D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42114556477 Delta-E= -0.001040253081 Rises=F Damp=F DIIS: error= 4.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42114556477 IErMin= 1 ErrMin= 4.09D-04 ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=6.39D-04 DE=-1.04D-03 OVMax= 4.54D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.08D-04 CP: 9.89D-01 E= -2555.42137392430 Delta-E= -0.000228359524 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42137392430 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.107D+00 0.893D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D+00 0.893D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=5.69D-03 DE=-2.28D-04 OVMax= 1.42D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.16D-05 CP: 9.89D-01 9.99D-01 E= -2555.42093990825 Delta-E= 0.000434016047 Rises=F Damp=F DIIS: error= 5.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42137392430 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 5.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 2.73D-05 IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01 Coeff-Com: 0.127D-02 0.781D+00 0.218D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: 0.393D-03 0.829D+00 0.171D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=3.25D-03 DE= 4.34D-04 OVMax= 9.09D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 9.89D-01 1.00D+00 4.16D-01 E= -2555.42138238328 Delta-E= -0.000442475028 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42138238328 IErMin= 4 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.73D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.240D-03 0.565D+00 0.679D-01 0.367D+00 Coeff-En: 0.000D+00 0.459D+00 0.000D+00 0.541D+00 Coeff: -0.240D-03 0.565D+00 0.679D-01 0.367D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=1.02D-03 DE=-4.42D-04 OVMax= 2.56D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.66D-07 CP: 9.89D-01 1.00D+00 2.36D-01 6.71D-01 E= -2555.42141086649 Delta-E= -0.000028483215 Rises=F Damp=F DIIS: error= 4.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42141086649 IErMin= 5 ErrMin= 4.60D-06 ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.296D+00 0.227D-01 0.239D+00 0.442D+00 Coeff: -0.240D-03 0.296D+00 0.227D-01 0.239D+00 0.442D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=6.53D-05 DE=-2.85D-05 OVMax= 8.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 9.89D-01 1.00D+00 2.29D-01 6.07D-01 7.73D-01 E= -2555.42141093064 Delta-E= -0.000000064148 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42141093064 IErMin= 6 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 5.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.122D+00 0.596D-02 0.110D+00 0.281D+00 0.481D+00 Coeff: -0.122D-03 0.122D+00 0.596D-02 0.110D+00 0.281D+00 0.481D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=1.48D-05 DE=-6.41D-08 OVMax= 2.76D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.34D-08 CP: 9.89D-01 1.00D+00 2.28D-01 6.01D-01 7.61D-01 CP: 8.77D-01 E= -2555.42141093549 Delta-E= -0.000000004846 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42141093549 IErMin= 7 ErrMin= 8.58D-07 ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 6.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-04 0.440D-01 0.112D-02 0.433D-01 0.132D+00 0.345D+00 Coeff-Com: 0.435D+00 Coeff: -0.534D-04 0.440D-01 0.112D-02 0.433D-01 0.132D+00 0.345D+00 Coeff: 0.435D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=3.08D-06 DE=-4.85D-09 OVMax= 1.20D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 9.89D-01 1.00D+00 2.28D-01 6.07D-01 7.56D-01 CP: 9.06D-01 7.79D-01 E= -2555.42141093653 Delta-E= -0.000000001040 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42141093653 IErMin= 8 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04 0.731D-02-0.478D-03 0.968D-02 0.419D-01 0.165D+00 Coeff-Com: 0.337D+00 0.440D+00 Coeff: -0.144D-04 0.731D-02-0.478D-03 0.968D-02 0.419D-01 0.165D+00 Coeff: 0.337D+00 0.440D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.85D-06 DE=-1.04D-09 OVMax= 6.59D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 9.89D-01 1.00D+00 2.28D-01 6.05D-01 7.63D-01 CP: 9.09D-01 8.28D-01 6.10D-01 E= -2555.42141093663 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42141093663 IErMin= 9 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 3.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-05 0.110D-02-0.378D-03 0.264D-02 0.163D-01 0.801D-01 Coeff-Com: 0.189D+00 0.310D+00 0.402D+00 Coeff: -0.555D-05 0.110D-02-0.378D-03 0.264D-02 0.163D-01 0.801D-01 Coeff: 0.189D+00 0.310D+00 0.402D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=9.62D-07 DE=-1.06D-10 OVMax= 2.64D-06 SCF Done: E(RB97D) = -2555.42141094 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0045 KE= 2.544077731643D+03 PE=-2.181863198043D+04 EE= 8.793400524121D+03 Leave Link 502 at Tue Oct 8 16:15:12 2013, MaxMem= 2147483648 cpu: 8266.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125570 LenP2D= 260347. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 16:15:17 2013, MaxMem= 2147483648 cpu: 46.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 16:15:18 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 16:26:12 2013, MaxMem= 2147483648 cpu: 5228.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.80508458D-01-2.38411291D-01 1.20654037D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000136211 0.000244457 0.000155164 2 15 0.000432756 -0.000523293 -0.000403562 3 6 -0.000319605 -0.000139817 -0.000114142 4 6 -0.000106097 0.000152210 -0.000000072 5 6 -0.000009599 0.000061476 0.000008273 6 1 0.000033827 -0.000011903 -0.000010766 7 6 0.000138071 -0.000011421 0.000016012 8 1 0.000017526 -0.000008682 0.000013606 9 6 0.000004706 0.000010357 -0.000062192 10 1 0.000026728 -0.000018614 0.000010144 11 6 0.000073092 -0.000059774 0.000016057 12 6 0.000055846 0.000344325 0.000081265 13 1 0.000145068 -0.000087328 -0.000109768 14 6 -0.000020520 0.000016836 0.000037687 15 1 -0.000046022 -0.000009624 -0.000009778 16 1 0.000064935 -0.000074999 -0.000013893 17 1 0.000000205 0.000047534 0.000030232 18 6 -0.000043817 -0.000026938 0.000020579 19 1 -0.000011902 0.000027025 -0.000049980 20 1 0.000055029 -0.000026787 -0.000003927 21 1 -0.000048963 -0.000019156 0.000017271 22 6 -0.000101441 -0.000149155 -0.000032287 23 1 -0.000167162 0.000140976 0.000097751 24 6 -0.000063102 -0.000027540 0.000026577 25 1 -0.000054872 0.000023704 0.000016103 26 1 0.000035722 0.000012949 0.000012343 27 1 0.000004660 -0.000014711 0.000007844 28 6 -0.000040504 -0.000074298 -0.000096486 29 1 0.000013777 -0.000006104 0.000048728 30 1 0.000044891 0.000058563 0.000021204 31 1 -0.000054017 0.000012946 0.000010381 32 6 -0.000144956 0.000345223 -0.000212506 33 6 -0.000062674 -0.000179115 -0.000040194 34 6 0.000049449 -0.000030874 -0.000046280 35 1 0.000029406 -0.000009799 0.000131572 36 6 0.000008130 -0.000052287 0.000152492 37 1 0.000010406 -0.000026073 0.000005835 38 6 -0.000013170 -0.000023463 0.000034300 39 1 -0.000008606 -0.000044411 0.000015134 40 6 0.000168721 0.000036128 0.000084569 41 6 -0.000007317 0.000098905 -0.000337897 42 1 0.000178386 -0.000037949 0.000120391 43 6 0.000049180 0.000011152 0.000048021 44 1 0.000053613 -0.000006194 -0.000014457 45 1 0.000030965 0.000069773 -0.000026076 46 1 0.000013960 -0.000182386 0.000014780 47 6 -0.000067925 0.000018704 -0.000116313 48 1 -0.000074710 -0.000041173 -0.000012100 49 1 0.000002708 -0.000043617 0.000072644 50 1 -0.000026574 0.000103864 -0.000074087 51 6 0.000180725 0.000056251 0.000296612 52 1 -0.000152789 -0.000091528 -0.000046397 53 6 0.000017328 0.000027760 -0.000017728 54 1 -0.000031166 0.000016161 -0.000041371 55 1 -0.000005442 -0.000059991 0.000001134 56 1 -0.000018770 0.000008328 0.000156784 57 6 0.000031114 0.000091670 0.000012854 58 1 0.000059298 -0.000033342 0.000052496 59 1 -0.000038737 -0.000066422 -0.000016068 60 1 0.000014396 0.000045236 -0.000027214 61 15 0.000005335 -0.000228433 0.000349048 62 6 0.000289499 -0.000086188 0.000105999 63 6 0.000014773 0.000116856 -0.000020375 64 6 0.000007670 0.000048976 0.000000381 65 1 -0.000000813 0.000024079 -0.000049440 66 6 -0.000006623 0.000019828 -0.000148445 67 1 -0.000025801 0.000001599 -0.000013693 68 6 -0.000032408 -0.000027282 0.000023282 69 1 -0.000006821 0.000027782 -0.000048997 70 6 0.000056057 0.000018860 -0.000167053 71 6 -0.000209224 0.000259983 0.000017569 72 1 0.000137731 0.000014800 -0.000051978 73 6 0.000083283 0.000015034 0.000068338 74 1 0.000032586 -0.000035366 0.000027644 75 1 -0.000037716 -0.000042936 -0.000045397 76 1 0.000007699 0.000106012 -0.000089043 77 6 0.000018602 0.000074049 0.000035236 78 1 -0.000049988 0.000010179 0.000009732 79 1 -0.000009830 -0.000043134 -0.000046501 80 1 0.000048170 0.000002317 0.000071950 81 6 -0.000097628 -0.000218125 0.000048509 82 1 -0.000155323 0.000086109 0.000041201 83 6 -0.000029175 -0.000079230 0.000048290 84 1 -0.000005616 0.000037271 -0.000003558 85 1 -0.000056542 0.000026774 -0.000061873 86 1 0.000021798 0.000024619 0.000101555 87 6 0.000089599 0.000019408 0.000026838 88 1 -0.000042235 0.000006279 0.000027154 89 1 0.000009595 0.000066864 -0.000064251 90 1 -0.000066169 -0.000076891 -0.000085672 91 6 0.000175306 0.000026341 -0.000135236 92 6 0.000022558 -0.000126888 0.000102352 93 6 -0.000060390 0.000032447 0.000012271 94 1 -0.000036528 0.000013221 -0.000004492 95 6 -0.000083766 0.000056428 0.000077278 96 1 -0.000016554 0.000018917 -0.000001217 97 6 -0.000030686 -0.000058938 0.000010249 98 1 -0.000026865 0.000014160 0.000019983 99 6 0.000011523 -0.000021565 -0.000081910 100 6 0.000102273 0.000201158 0.000049843 101 1 -0.000018860 -0.000041243 0.000034513 102 6 0.000050667 0.000059103 -0.000060884 103 1 0.000006514 -0.000026296 0.000019653 104 1 -0.000101653 -0.000017097 -0.000015759 105 1 0.000028167 -0.000027239 -0.000030206 106 6 -0.000003693 0.000003175 0.000056340 107 1 -0.000096385 -0.000016047 0.000042182 108 1 -0.000015772 0.000158554 -0.000040848 109 1 0.000077630 -0.000026919 -0.000020963 110 6 -0.000133773 -0.000105202 -0.000092654 111 1 -0.000029699 -0.000054133 0.000070046 112 6 0.000052877 -0.000025825 -0.000067474 113 1 0.000052849 -0.000022073 -0.000008464 114 1 0.000004130 0.000030621 0.000028067 115 1 -0.000052525 -0.000045274 0.000023356 116 6 -0.000040160 -0.000092773 0.000027901 117 1 -0.000044248 0.000020545 -0.000050213 118 1 0.000001592 0.000051283 0.000026697 119 1 0.000047027 -0.000012283 -0.000008161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523293 RMS 0.000093302 Leave Link 716 at Tue Oct 8 16:26:12 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461248 RMS 0.000163129 Search for a local minimum. Step number 16 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16313D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 16 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00185 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00234 0.00243 0.00344 0.00364 0.00368 Eigenvalues --- 0.00378 0.00381 0.00386 0.00419 0.00451 Eigenvalues --- 0.00689 0.00857 0.01094 0.01137 0.01175 Eigenvalues --- 0.01203 0.01208 0.01217 0.01238 0.01253 Eigenvalues --- 0.01283 0.01325 0.01506 0.01575 0.01692 Eigenvalues --- 0.01725 0.01825 0.01874 0.01916 0.01933 Eigenvalues --- 0.01950 0.02042 0.02046 0.02048 0.02051 Eigenvalues --- 0.02055 0.02061 0.02063 0.02064 0.02084 Eigenvalues --- 0.02085 0.02094 0.02096 0.02114 0.02118 Eigenvalues --- 0.02129 0.02131 0.03037 0.03479 0.03564 Eigenvalues --- 0.03610 0.03618 0.03651 0.03743 0.03780 Eigenvalues --- 0.04082 0.04598 0.04692 0.04798 0.04825 Eigenvalues --- 0.04828 0.04851 0.04880 0.04905 0.05085 Eigenvalues --- 0.05326 0.05343 0.05355 0.05360 0.05376 Eigenvalues --- 0.05396 0.05400 0.05402 0.05407 0.05416 Eigenvalues --- 0.05428 0.05430 0.05439 0.05469 0.05473 Eigenvalues --- 0.05475 0.05480 0.05488 0.05508 0.05518 Eigenvalues --- 0.05541 0.05554 0.05562 0.05565 0.05568 Eigenvalues --- 0.05570 0.05573 0.05574 0.05577 0.05581 Eigenvalues --- 0.05583 0.05593 0.05595 0.05601 0.05618 Eigenvalues --- 0.05629 0.05640 0.05644 0.05715 0.06057 Eigenvalues --- 0.07263 0.07613 0.08714 0.10697 0.11722 Eigenvalues --- 0.14360 0.15491 0.15935 0.15985 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16010 0.16025 0.16040 0.16064 0.16100 Eigenvalues --- 0.16135 0.16439 0.16718 0.16809 0.16917 Eigenvalues --- 0.16964 0.16986 0.17174 0.17614 0.17809 Eigenvalues --- 0.18282 0.18332 0.18346 0.18421 0.18560 Eigenvalues --- 0.18773 0.19193 0.19617 0.20686 0.21138 Eigenvalues --- 0.22057 0.22077 0.22106 0.22123 0.22490 Eigenvalues --- 0.22673 0.23366 0.23452 0.23473 0.23485 Eigenvalues --- 0.23800 0.24288 0.24534 0.24852 0.24886 Eigenvalues --- 0.24909 0.24912 0.24936 0.24964 0.24971 Eigenvalues --- 0.24992 0.24997 0.25020 0.27314 0.27831 Eigenvalues --- 0.27960 0.27989 0.28004 0.28035 0.28052 Eigenvalues --- 0.28074 0.28101 0.28152 0.28177 0.28184 Eigenvalues --- 0.28203 0.28261 0.28320 0.28361 0.28388 Eigenvalues --- 0.28787 0.29202 0.29429 0.29432 0.29478 Eigenvalues --- 0.29722 0.29838 0.30218 0.31283 0.32662 Eigenvalues --- 0.33137 0.33242 0.33313 0.33351 0.33353 Eigenvalues --- 0.33363 0.33367 0.33370 0.33387 0.33391 Eigenvalues --- 0.33398 0.33398 0.33403 0.33408 0.33410 Eigenvalues --- 0.33411 0.33416 0.33419 0.33422 0.33427 Eigenvalues --- 0.33429 0.33433 0.33436 0.33439 0.33443 Eigenvalues --- 0.33445 0.33449 0.33456 0.33467 0.33477 Eigenvalues --- 0.33482 0.33494 0.33498 0.33498 0.33507 Eigenvalues --- 0.33517 0.33533 0.33552 0.33564 0.33604 Eigenvalues --- 0.33665 0.33689 0.33732 0.33743 0.33752 Eigenvalues --- 0.33793 0.33817 0.33846 0.33880 0.33924 Eigenvalues --- 0.33941 0.34055 0.34192 0.34534 0.34547 Eigenvalues --- 0.34555 0.34560 0.34575 0.34612 0.34620 Eigenvalues --- 0.34639 0.34656 0.34667 0.34708 0.34727 Eigenvalues --- 0.34994 0.35252 0.35984 0.37840 0.38366 Eigenvalues --- 0.38893 0.39348 0.39421 0.40127 0.40567 Eigenvalues --- 0.41754 0.42252 0.42326 0.42658 0.43308 Eigenvalues --- 0.44373 0.44394 0.44472 0.44551 0.44605 Eigenvalues --- 0.44689 0.44739 0.45717 0.45770 0.45848 Eigenvalues --- 0.45917 0.46225 0.49853 0.63563 0.89689 Eigenvalues --- 2.80505 RFO step: Lambda=-1.22071403D-04 EMin= 1.01252695D-03 Quartic linear search produced a step of -0.04025. Iteration 1 RMS(Cart)= 0.03741550 RMS(Int)= 0.00021641 Iteration 2 RMS(Cart)= 0.00047846 RMS(Int)= 0.00001133 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001133 ITry= 1 IFail=0 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90753 -0.00019 0.00003 -0.00485 -0.00482 4.90272 R2 4.64344 0.00016 0.00002 -0.00364 -0.00362 4.63982 R3 3.55533 -0.00038 0.00000 -0.00271 -0.00270 3.55263 R4 3.54163 0.00002 -0.00001 0.00006 0.00005 3.54169 R5 2.69264 0.00032 -0.00001 0.00240 0.00239 2.69503 R6 2.68669 -0.00024 -0.00001 0.00056 0.00055 2.68723 R7 2.64614 0.00017 0.00000 0.00153 0.00153 2.64767 R8 2.88161 0.00011 -0.00001 0.00191 0.00190 2.88351 R9 2.05508 0.00001 0.00000 0.00042 0.00042 2.05550 R10 2.63284 0.00020 0.00000 0.00149 0.00149 2.63433 R11 2.05810 0.00002 0.00000 0.00052 0.00052 2.05862 R12 2.62840 0.00013 0.00000 0.00135 0.00135 2.62975 R13 2.05755 0.00002 0.00000 0.00053 0.00053 2.05808 R14 2.65102 0.00005 0.00000 0.00112 0.00111 2.65214 R15 2.88242 0.00009 0.00000 0.00106 0.00106 2.88348 R16 2.07148 -0.00014 0.00001 -0.00026 -0.00025 2.07123 R17 2.91470 -0.00004 0.00000 0.00024 0.00024 2.91494 R18 2.90743 -0.00006 0.00000 -0.00002 -0.00002 2.90741 R19 2.07644 -0.00004 0.00000 0.00017 0.00018 2.07661 R20 2.07607 -0.00010 0.00001 0.00005 0.00005 2.07612 R21 2.07627 -0.00005 0.00000 0.00021 0.00022 2.07649 R22 2.07441 -0.00006 0.00001 0.00005 0.00006 2.07446 R23 2.07586 -0.00005 0.00000 0.00009 0.00010 2.07595 R24 2.07614 -0.00006 0.00000 0.00007 0.00008 2.07622 R25 2.05909 0.00016 0.00001 0.00028 0.00029 2.05938 R26 2.91183 0.00004 0.00000 0.00054 0.00055 2.91238 R27 2.91512 0.00000 0.00000 0.00029 0.00029 2.91541 R28 2.07687 -0.00005 0.00000 0.00008 0.00009 2.07696 R29 2.07625 -0.00003 0.00000 0.00016 0.00016 2.07641 R30 2.06928 0.00000 0.00000 0.00031 0.00031 2.06960 R31 2.07534 -0.00004 0.00000 0.00018 0.00018 2.07552 R32 2.07700 -0.00008 0.00001 -0.00006 -0.00006 2.07694 R33 2.07437 -0.00005 0.00000 0.00015 0.00016 2.07452 R34 2.68622 0.00015 -0.00001 0.00202 0.00200 2.68823 R35 2.69383 0.00057 -0.00001 0.00304 0.00302 2.69685 R36 2.64989 0.00017 0.00000 0.00160 0.00160 2.65148 R37 2.87190 0.00024 -0.00001 0.00272 0.00271 2.87461 R38 2.05530 -0.00005 0.00000 0.00009 0.00009 2.05539 R39 2.62893 0.00013 0.00000 0.00141 0.00141 2.63034 R40 2.05771 0.00002 0.00000 0.00053 0.00053 2.05824 R41 2.62830 0.00004 0.00000 0.00091 0.00091 2.62922 R42 2.05693 0.00001 0.00000 0.00046 0.00046 2.05740 R43 2.64739 0.00014 0.00000 0.00144 0.00144 2.64883 R44 2.88789 0.00020 -0.00001 0.00196 0.00195 2.88984 R45 2.08062 0.00000 0.00001 0.00038 0.00038 2.08100 R46 2.90258 -0.00018 0.00000 0.00054 0.00054 2.90312 R47 2.90851 -0.00001 0.00000 0.00029 0.00029 2.90879 R48 2.07607 -0.00004 0.00000 0.00023 0.00024 2.07630 R49 2.07194 0.00001 0.00000 0.00062 0.00062 2.07256 R50 2.07182 -0.00017 0.00001 -0.00031 -0.00031 2.07151 R51 2.07350 -0.00006 0.00000 0.00011 0.00011 2.07361 R52 2.07526 -0.00007 0.00001 0.00003 0.00004 2.07530 R53 2.07473 -0.00009 0.00001 -0.00010 -0.00009 2.07463 R54 2.06514 -0.00004 0.00000 0.00074 0.00074 2.06589 R55 2.91182 -0.00002 0.00000 0.00029 0.00030 2.91212 R56 2.91405 0.00000 0.00000 0.00035 0.00035 2.91440 R57 2.07725 -0.00004 0.00000 0.00012 0.00013 2.07738 R58 2.07646 -0.00005 0.00000 0.00013 0.00013 2.07659 R59 2.07006 -0.00014 0.00001 -0.00025 -0.00025 2.06982 R60 2.07468 -0.00007 0.00001 -0.00002 -0.00001 2.07467 R61 2.07665 -0.00008 0.00001 -0.00007 -0.00006 2.07659 R62 2.07546 -0.00005 0.00000 0.00007 0.00008 2.07554 R63 3.48410 0.00025 -0.00003 0.00366 0.00363 3.48773 R64 3.49598 0.00008 -0.00001 0.00126 0.00125 3.49723 R65 2.68752 0.00052 -0.00001 0.00303 0.00301 2.69053 R66 2.69131 0.00021 -0.00002 0.00262 0.00261 2.69392 R67 2.64472 0.00012 0.00000 0.00141 0.00140 2.64613 R68 2.87647 0.00028 0.00000 0.00139 0.00139 2.87786 R69 2.05700 0.00004 0.00000 0.00060 0.00060 2.05760 R70 2.63187 0.00004 0.00000 0.00092 0.00092 2.63279 R71 2.05792 0.00002 0.00000 0.00053 0.00053 2.05846 R72 2.62997 0.00005 0.00000 0.00092 0.00092 2.63089 R73 2.05649 0.00001 0.00000 0.00045 0.00045 2.05695 R74 2.64932 0.00013 0.00000 0.00134 0.00134 2.65066 R75 2.88451 0.00007 -0.00001 0.00187 0.00186 2.88637 R76 2.06845 0.00002 0.00001 0.00017 0.00018 2.06863 R77 2.91141 -0.00007 0.00000 -0.00015 -0.00015 2.91126 R78 2.91055 -0.00001 0.00000 0.00033 0.00033 2.91088 R79 2.07723 -0.00004 0.00000 0.00013 0.00013 2.07737 R80 2.07582 -0.00007 0.00001 0.00000 0.00001 2.07582 R81 2.06983 -0.00012 0.00001 -0.00007 -0.00007 2.06976 R82 2.07445 -0.00005 0.00000 0.00008 0.00008 2.07454 R83 2.07649 -0.00007 0.00000 0.00002 0.00003 2.07651 R84 2.07559 -0.00008 0.00001 -0.00011 -0.00010 2.07549 R85 2.06879 0.00003 0.00000 0.00037 0.00037 2.06916 R86 2.91496 0.00003 0.00000 0.00060 0.00060 2.91556 R87 2.91259 0.00003 0.00000 0.00051 0.00052 2.91311 R88 2.07103 0.00001 0.00001 -0.00038 -0.00037 2.07066 R89 2.07616 -0.00006 0.00000 0.00009 0.00010 2.07626 R90 2.07509 -0.00011 0.00001 -0.00024 -0.00024 2.07485 R91 2.07606 -0.00002 0.00000 0.00028 0.00028 2.07634 R92 2.07792 -0.00008 0.00001 -0.00004 -0.00003 2.07789 R93 2.07429 -0.00011 0.00001 -0.00022 -0.00022 2.07408 R94 2.68984 0.00028 -0.00002 0.00267 0.00266 2.69249 R95 2.69227 0.00034 -0.00001 0.00198 0.00197 2.69425 R96 2.64860 0.00021 0.00000 0.00167 0.00167 2.65027 R97 2.88508 0.00012 -0.00001 0.00267 0.00266 2.88774 R98 2.05611 0.00000 0.00000 0.00037 0.00038 2.05649 R99 2.62832 0.00004 0.00000 0.00083 0.00083 2.62915 R100 2.05771 0.00002 0.00000 0.00053 0.00053 2.05823 R101 2.62917 0.00001 0.00000 0.00092 0.00092 2.63009 R102 2.05616 0.00002 0.00000 0.00047 0.00047 2.05663 R103 2.64680 0.00007 0.00000 0.00129 0.00129 2.64809 R104 2.87956 0.00029 0.00000 0.00140 0.00140 2.88096 R105 2.06915 -0.00001 0.00000 0.00025 0.00026 2.06941 R106 2.91708 0.00001 0.00000 0.00081 0.00081 2.91789 R107 2.91586 0.00002 0.00000 0.00059 0.00060 2.91645 R108 2.07032 -0.00002 0.00001 -0.00039 -0.00038 2.06994 R109 2.07541 -0.00010 0.00001 0.00003 0.00003 2.07544 R110 2.07597 -0.00005 0.00000 0.00013 0.00013 2.07610 R111 2.07345 -0.00008 0.00001 0.00012 0.00013 2.07358 R112 2.07073 -0.00016 0.00001 -0.00042 -0.00041 2.07031 R113 2.07563 -0.00008 0.00001 -0.00012 -0.00011 2.07551 R114 2.06441 -0.00002 0.00001 0.00012 0.00013 2.06454 R115 2.91379 -0.00003 0.00000 0.00067 0.00067 2.91446 R116 2.91594 0.00005 0.00000 0.00059 0.00059 2.91654 R117 2.07690 -0.00006 0.00000 0.00006 0.00007 2.07697 R118 2.07565 -0.00004 0.00001 -0.00012 -0.00011 2.07553 R119 2.06712 -0.00007 0.00000 0.00017 0.00017 2.06729 R120 2.06969 -0.00007 0.00000 0.00035 0.00035 2.07004 R121 2.07629 -0.00005 0.00001 0.00005 0.00005 2.07634 R122 2.07496 -0.00005 0.00000 0.00009 0.00009 2.07505 A1 1.68318 0.00146 0.00000 0.00085 0.00085 1.68403 A2 1.62400 0.00003 -0.00004 0.00152 0.00147 1.62547 A3 2.07344 0.00006 -0.00005 0.00405 0.00399 2.07743 A4 1.77432 -0.00043 -0.00007 0.00474 0.00466 1.77898 A5 2.05016 0.00085 0.00002 0.00094 0.00095 2.05112 A6 2.15164 -0.00101 -0.00002 -0.00188 -0.00190 2.14974 A7 2.08123 0.00016 0.00000 0.00095 0.00096 2.08219 A8 2.08464 -0.00025 0.00000 -0.00135 -0.00135 2.08329 A9 2.12047 0.00031 -0.00001 0.00127 0.00126 2.12173 A10 2.07763 -0.00006 0.00000 0.00014 0.00014 2.07777 A11 2.08623 0.00000 0.00000 0.00031 0.00031 2.08654 A12 2.11509 0.00007 0.00000 0.00047 0.00047 2.11556 A13 2.08179 -0.00007 0.00001 -0.00079 -0.00078 2.08100 A14 2.09880 -0.00001 0.00000 -0.00009 -0.00009 2.09870 A15 2.08430 0.00002 0.00000 0.00018 0.00018 2.08448 A16 2.10005 -0.00001 0.00000 -0.00008 -0.00009 2.09996 A17 2.08756 0.00003 0.00000 -0.00021 -0.00020 2.08735 A18 2.12037 -0.00009 0.00000 -0.00023 -0.00024 2.12013 A19 2.07521 0.00006 0.00000 0.00045 0.00045 2.07565 A20 2.07938 0.00010 0.00000 -0.00004 -0.00004 2.07934 A21 2.16555 -0.00069 -0.00001 -0.00294 -0.00295 2.16261 A22 2.03823 0.00059 0.00000 0.00297 0.00297 2.04120 A23 1.87285 -0.00008 0.00002 -0.00306 -0.00304 1.86981 A24 1.92185 0.00005 -0.00001 0.00155 0.00153 1.92339 A25 2.00049 0.00002 -0.00001 0.00110 0.00109 2.00158 A26 1.86241 0.00000 0.00001 -0.00115 -0.00114 1.86127 A27 1.86992 0.00004 0.00000 0.00033 0.00033 1.87025 A28 1.92959 -0.00003 -0.00001 0.00087 0.00086 1.93045 A29 1.92796 0.00004 0.00000 0.00074 0.00073 1.92869 A30 1.92951 -0.00001 0.00000 0.00013 0.00013 1.92964 A31 1.93683 0.00002 0.00000 -0.00003 -0.00003 1.93680 A32 1.89543 -0.00002 0.00000 -0.00004 -0.00004 1.89540 A33 1.88727 -0.00002 0.00000 -0.00019 -0.00019 1.88708 A34 1.88547 -0.00001 0.00000 -0.00065 -0.00065 1.88482 A35 1.93982 0.00000 0.00000 -0.00006 -0.00006 1.93976 A36 1.90905 0.00003 0.00000 0.00045 0.00045 1.90950 A37 1.95412 0.00000 0.00000 -0.00001 -0.00001 1.95412 A38 1.89462 -0.00001 0.00000 0.00000 0.00000 1.89462 A39 1.88993 0.00000 0.00000 -0.00003 -0.00003 1.88990 A40 1.87424 -0.00002 0.00000 -0.00036 -0.00036 1.87389 A41 1.89343 -0.00007 0.00001 -0.00290 -0.00289 1.89055 A42 1.94583 -0.00002 0.00000 0.00074 0.00073 1.94656 A43 1.95018 0.00001 0.00000 0.00032 0.00032 1.95050 A44 1.86751 -0.00002 0.00000 0.00011 0.00011 1.86761 A45 1.86622 0.00004 -0.00001 0.00032 0.00031 1.86653 A46 1.93644 0.00004 0.00000 0.00127 0.00126 1.93770 A47 1.92741 0.00000 0.00000 0.00002 0.00002 1.92743 A48 1.92275 0.00002 0.00000 0.00033 0.00033 1.92308 A49 1.93397 0.00002 0.00000 0.00034 0.00034 1.93431 A50 1.88929 -0.00001 0.00000 -0.00016 -0.00016 1.88913 A51 1.89857 -0.00002 0.00000 -0.00045 -0.00045 1.89812 A52 1.89080 -0.00001 0.00000 -0.00011 -0.00011 1.89069 A53 1.93797 -0.00003 0.00000 -0.00042 -0.00042 1.93755 A54 1.91719 0.00003 -0.00001 0.00052 0.00051 1.91770 A55 1.94305 -0.00003 0.00001 -0.00031 -0.00031 1.94274 A56 1.89326 0.00002 0.00000 0.00047 0.00047 1.89372 A57 1.88669 0.00002 0.00000 -0.00019 -0.00019 1.88650 A58 1.88407 0.00000 0.00000 -0.00004 -0.00004 1.88403 A59 2.19675 -0.00063 0.00000 -0.00201 -0.00202 2.19473 A60 2.01104 0.00065 0.00000 0.00154 0.00154 2.01258 A61 2.07500 -0.00001 0.00000 0.00053 0.00054 2.07554 A62 2.08480 0.00001 0.00000 -0.00069 -0.00068 2.08412 A63 2.15238 -0.00062 0.00001 -0.00346 -0.00345 2.14893 A64 2.04568 0.00061 -0.00001 0.00412 0.00411 2.04979 A65 2.07911 0.00013 -0.00001 0.00155 0.00154 2.08065 A66 2.12139 0.00001 0.00000 0.00027 0.00027 2.12166 A67 2.08264 -0.00014 0.00001 -0.00182 -0.00181 2.08082 A68 2.10090 -0.00002 0.00000 -0.00021 -0.00021 2.10069 A69 2.07855 0.00004 0.00000 0.00037 0.00037 2.07892 A70 2.10371 -0.00002 0.00000 -0.00016 -0.00015 2.10355 A71 2.08979 -0.00009 0.00001 -0.00082 -0.00082 2.08897 A72 2.12107 0.00010 0.00000 0.00032 0.00032 2.12138 A73 2.07228 0.00000 0.00000 0.00052 0.00052 2.07280 A74 2.08438 -0.00014 0.00000 -0.00075 -0.00075 2.08363 A75 2.16178 0.00037 -0.00001 0.00121 0.00120 2.16298 A76 2.03703 -0.00023 0.00001 -0.00046 -0.00045 2.03657 A77 1.87172 -0.00020 0.00003 -0.00434 -0.00431 1.86741 A78 1.93150 -0.00005 0.00000 -0.00078 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0.01326 -0.96533 D147 -3.07185 0.00001 -0.00012 0.01199 0.01188 -3.05997 D148 -0.97710 0.00005 -0.00006 0.01065 0.01058 -0.96652 D149 -3.07022 0.00004 -0.00006 0.01011 0.01005 -3.06017 D150 1.12668 0.00005 -0.00006 0.01068 0.01062 1.13730 D151 1.08288 -0.00003 -0.00004 0.00781 0.00777 1.09065 D152 -1.01025 -0.00005 -0.00003 0.00727 0.00724 -1.00301 D153 -3.09653 -0.00003 -0.00004 0.00785 0.00781 -3.08872 D154 3.12126 0.00002 -0.00006 0.00999 0.00994 3.13119 D155 1.02814 0.00001 -0.00005 0.00945 0.00940 1.03754 D156 -1.05815 0.00002 -0.00005 0.01003 0.00997 -1.04817 D157 -2.13455 0.00064 0.00000 0.01505 0.01503 -2.11951 D158 1.01649 0.00070 0.00000 0.01470 0.01468 1.03117 D159 1.07178 0.00040 0.00010 -0.01180 -0.01168 1.06010 D160 -2.06036 0.00046 0.00010 -0.01216 -0.01204 -2.07240 D161 1.04213 0.00044 0.00027 -0.01361 -0.01336 1.02878 D162 -2.19507 0.00029 0.00027 -0.01243 -0.01218 -2.20725 D163 -2.19294 0.00064 0.00012 0.02498 0.02511 -2.16782 D164 0.85304 0.00049 0.00012 0.02616 0.02630 0.87934 D165 -3.10980 -0.00002 0.00000 -0.00072 -0.00072 -3.11052 D166 0.02095 0.00004 -0.00002 -0.00096 -0.00098 0.01998 D167 0.02255 -0.00008 -0.00001 -0.00035 -0.00036 0.02219 D168 -3.12989 -0.00002 -0.00002 -0.00060 -0.00062 -3.13050 D169 3.13461 -0.00001 0.00001 -0.00004 -0.00003 3.13458 D170 -0.00224 0.00014 0.00005 -0.00416 -0.00411 -0.00636 D171 0.00257 0.00005 0.00001 -0.00041 -0.00040 0.00217 D172 -3.13428 0.00021 0.00005 -0.00453 -0.00448 -3.13877 D173 3.12544 0.00004 -0.00001 0.00082 0.00081 3.12625 D174 -0.02768 0.00004 0.00000 0.00069 0.00068 -0.02699 D175 -0.00580 -0.00002 0.00000 0.00103 0.00104 -0.00476 D176 3.12428 -0.00002 0.00001 0.00090 0.00091 3.12519 D177 0.17118 0.00001 -0.00006 0.00302 0.00296 0.17414 D178 -1.88189 -0.00009 -0.00005 0.00123 0.00118 -1.88071 D179 2.21285 -0.00004 -0.00003 0.00037 0.00033 2.21318 D180 -2.98113 0.00007 -0.00007 0.00279 0.00272 -2.97841 D181 1.24898 -0.00003 -0.00006 0.00100 0.00094 1.24992 D182 -0.93947 0.00002 -0.00005 0.00014 0.00009 -0.93938 D183 -3.13165 -0.00002 0.00000 -0.00075 -0.00074 -3.13239 D184 0.00708 0.00002 0.00001 -0.00027 -0.00026 0.00682 D185 -0.00167 -0.00003 0.00001 -0.00087 -0.00086 -0.00253 D186 3.13706 0.00002 0.00001 -0.00039 -0.00038 3.13668 D187 -3.13744 -0.00006 -0.00002 0.00149 0.00147 -3.13596 D188 0.01922 -0.00004 0.00000 -0.00052 -0.00052 0.01870 D189 0.00130 -0.00002 -0.00001 0.00197 0.00195 0.00325 D190 -3.12524 0.00000 0.00000 -0.00004 -0.00004 -3.12527 D191 -0.02373 0.00000 -0.00001 0.00085 0.00084 -0.02289 D192 3.11346 -0.00014 -0.00004 0.00468 0.00463 3.11809 D193 3.13284 0.00002 0.00001 -0.00114 -0.00113 3.13171 D194 -0.01315 -0.00012 -0.00003 0.00269 0.00266 -0.01049 D195 0.15533 -0.00007 0.00001 -0.00327 -0.00325 0.15208 D196 2.21311 -0.00018 0.00001 -0.00259 -0.00258 2.21053 D197 -1.90033 -0.00017 0.00002 -0.00414 -0.00412 -1.90445 D198 -2.98159 0.00008 0.00005 -0.00732 -0.00728 -2.98887 D199 -0.92381 -0.00002 0.00004 -0.00664 -0.00660 -0.93041 D200 1.24593 -0.00002 0.00005 -0.00820 -0.00814 1.23778 D201 -1.08201 0.00001 -0.00005 0.00460 0.00455 -1.07746 D202 3.11506 0.00002 -0.00005 0.00483 0.00479 3.11984 D203 1.02118 -0.00002 -0.00004 0.00341 0.00337 1.02456 D204 -3.13025 -0.00002 -0.00007 0.00570 0.00564 -3.12461 D205 1.06682 -0.00001 -0.00007 0.00594 0.00587 1.07269 D206 -1.02706 -0.00005 -0.00006 0.00452 0.00446 -1.02260 D207 1.11667 0.00004 -0.00007 0.00626 0.00619 1.12286 D208 -0.96944 0.00005 -0.00007 0.00649 0.00643 -0.96302 D209 -3.06332 0.00001 -0.00006 0.00507 0.00501 -3.05831 D210 -0.95900 0.00001 -0.00001 0.00126 0.00125 -0.95774 D211 -3.05397 0.00001 -0.00001 0.00124 0.00123 -3.05274 D212 1.14700 0.00001 -0.00001 0.00136 0.00135 1.14835 D213 1.08792 -0.00002 0.00003 -0.00168 -0.00166 1.08626 D214 -1.00705 -0.00003 0.00003 -0.00171 -0.00168 -1.00873 D215 -3.08927 -0.00002 0.00003 -0.00158 -0.00156 -3.09082 D216 3.13442 0.00002 0.00001 0.00037 0.00038 3.13480 D217 1.03945 0.00001 0.00001 0.00034 0.00035 1.03980 D218 -1.04277 0.00002 0.00001 0.00047 0.00048 -1.04229 D219 -0.95662 0.00004 0.00009 -0.01428 -0.01420 -0.97081 D220 -3.05034 0.00001 0.00009 -0.01495 -0.01486 -3.06520 D221 1.15228 0.00001 0.00009 -0.01449 -0.01440 1.13787 D222 1.11063 -0.00005 0.00009 -0.01463 -0.01453 1.09610 D223 -0.98309 -0.00008 0.00010 -0.01530 -0.01520 -0.99829 D224 -3.06366 -0.00008 0.00010 -0.01484 -0.01474 -3.07840 D225 -3.13483 0.00007 0.00007 -0.01221 -0.01214 3.13622 D226 1.05463 0.00005 0.00008 -0.01288 -0.01280 1.04183 D227 -1.02594 0.00004 0.00008 -0.01242 -0.01234 -1.03828 D228 -1.10893 -0.00001 0.00008 -0.01094 -0.01086 -1.11979 D229 3.08483 0.00002 0.00008 -0.01015 -0.01008 3.07475 D230 0.98479 -0.00004 0.00009 -0.01198 -0.01189 0.97290 D231 3.11610 0.00000 0.00007 -0.00947 -0.00940 3.10670 D232 1.02667 0.00002 0.00006 -0.00868 -0.00862 1.01806 D233 -1.07337 -0.00003 0.00008 -0.01051 -0.01043 -1.08380 D234 1.08591 -0.00002 0.00008 -0.01054 -0.01046 1.07545 D235 -1.00352 0.00001 0.00008 -0.00975 -0.00968 -1.01320 D236 -3.10356 -0.00004 0.00009 -0.01158 -0.01149 -3.11505 D237 2.98751 -0.00021 0.00003 -0.00183 -0.00180 2.98571 D238 -0.14492 -0.00004 0.00003 0.00197 0.00200 -0.14292 D239 -0.05854 -0.00002 0.00002 -0.00298 -0.00296 -0.06150 D240 3.09222 0.00014 0.00002 0.00081 0.00084 3.09306 D241 -2.98009 0.00011 -0.00003 -0.00048 -0.00050 -2.98059 D242 0.15413 0.00019 -0.00002 -0.00128 -0.00129 0.15284 D243 0.06663 0.00000 -0.00003 0.00081 0.00078 0.06741 D244 -3.08234 0.00008 -0.00002 0.00001 -0.00001 -3.08234 D245 -3.12293 0.00006 -0.00001 0.00311 0.00310 -3.11983 D246 0.01087 0.00003 -0.00001 0.00291 0.00291 0.01378 D247 0.01023 -0.00009 -0.00001 -0.00037 -0.00038 0.00986 D248 -3.13915 -0.00012 -0.00001 -0.00056 -0.00057 -3.13972 D249 -0.05177 -0.00017 -0.00003 -0.01489 -0.01492 -0.06669 D250 2.03042 -0.00021 -0.00005 -0.01372 -0.01378 2.01665 D251 -2.11294 -0.00022 -0.00004 -0.01375 -0.01378 -2.12672 D252 3.09881 -0.00001 -0.00003 -0.01116 -0.01119 3.08762 D253 -1.10217 -0.00006 -0.00005 -0.01000 -0.01005 -1.11223 D254 1.03765 -0.00006 -0.00004 -0.01002 -0.01006 1.02759 D255 -3.12674 0.00000 -0.00001 0.00008 0.00007 -3.12666 D256 0.02873 -0.00001 -0.00001 -0.00056 -0.00058 0.02815 D257 0.00699 -0.00003 0.00000 -0.00011 -0.00011 0.00688 D258 -3.12073 -0.00004 0.00000 -0.00076 -0.00076 -3.12149 D259 3.11634 -0.00001 0.00001 0.00031 0.00032 3.11666 D260 -0.02032 -0.00001 0.00001 -0.00175 -0.00174 -0.02206 D261 -0.01137 -0.00003 0.00001 -0.00034 -0.00033 -0.01170 D262 3.13515 -0.00002 0.00000 -0.00239 -0.00239 3.13276 D263 -0.02723 0.00001 0.00001 0.00159 0.00160 -0.02563 D264 3.12123 -0.00006 0.00000 0.00232 0.00233 3.12356 D265 3.11925 0.00002 0.00001 -0.00044 -0.00044 3.11881 D266 -0.01548 -0.00005 0.00000 0.00029 0.00029 -0.01519 D267 0.15995 0.00004 -0.00013 -0.01001 -0.01013 0.14981 D268 -1.91636 0.00000 -0.00012 -0.01152 -0.01164 -1.92800 D269 2.21211 0.00001 -0.00012 -0.01232 -0.01243 2.19968 D270 -2.98888 0.00011 -0.00012 -0.01079 -0.01090 -2.99979 D271 1.21799 0.00007 -0.00011 -0.01230 -0.01241 1.20558 D272 -0.93672 0.00008 -0.00011 -0.01310 -0.01320 -0.94993 D273 -1.00837 0.00001 0.00005 -0.00502 -0.00498 -1.01335 D274 -3.10993 0.00000 0.00005 -0.00547 -0.00541 -3.11534 D275 1.09502 -0.00001 0.00005 -0.00497 -0.00492 1.09010 D276 1.08147 -0.00003 0.00003 -0.00479 -0.00476 1.07671 D277 -1.02009 -0.00003 0.00004 -0.00524 -0.00520 -1.02529 D278 -3.09832 -0.00004 0.00003 -0.00474 -0.00470 -3.10303 D279 3.12386 0.00002 0.00004 -0.00589 -0.00585 3.11800 D280 1.02230 0.00001 0.00004 -0.00634 -0.00629 1.01601 D281 -1.05593 0.00000 0.00004 -0.00583 -0.00580 -1.06173 D282 -3.13801 0.00006 -0.00008 0.00552 0.00544 -3.13257 D283 1.05795 0.00004 -0.00007 0.00525 0.00517 1.06313 D284 -1.05906 0.00005 -0.00007 0.00543 0.00536 -1.05370 D285 1.06965 0.00001 -0.00008 0.00675 0.00667 1.07633 D286 -1.01756 -0.00002 -0.00008 0.00648 0.00640 -1.01116 D287 -3.13458 -0.00001 -0.00008 0.00667 0.00659 -3.12799 D288 -0.97948 -0.00002 -0.00008 0.00696 0.00689 -0.97259 D289 -3.06669 -0.00005 -0.00007 0.00669 0.00662 -3.06008 D290 1.09948 -0.00004 -0.00008 0.00688 0.00680 1.10628 D291 -1.09965 0.00000 -0.00012 0.01526 0.01515 -1.08450 D292 3.10579 0.00001 -0.00012 0.01587 0.01575 3.12154 D293 1.00218 0.00000 -0.00011 0.01477 0.01465 1.01684 D294 3.11330 -0.00003 -0.00012 0.01510 0.01498 3.12829 D295 1.03556 -0.00002 -0.00012 0.01570 0.01558 1.05114 D296 -1.06805 -0.00002 -0.00012 0.01461 0.01449 -1.05356 D297 1.07471 0.00001 -0.00012 0.01611 0.01599 1.09069 D298 -1.00304 0.00002 -0.00012 0.01671 0.01659 -0.98645 D299 -3.10665 0.00002 -0.00012 0.01561 0.01549 -3.09115 D300 -0.90363 0.00005 0.00002 -0.00363 -0.00360 -0.90724 D301 -3.00203 0.00004 0.00002 -0.00336 -0.00334 -3.00537 D302 1.20583 0.00005 0.00002 -0.00353 -0.00351 1.20232 D303 1.15750 0.00000 0.00003 -0.00481 -0.00478 1.15272 D304 -0.94089 0.00000 0.00003 -0.00455 -0.00452 -0.94541 D305 -3.01622 0.00000 0.00003 -0.00472 -0.00468 -3.02090 D306 -3.07140 -0.00004 0.00002 -0.00326 -0.00324 -3.07465 D307 1.11339 -0.00004 0.00002 -0.00300 -0.00298 1.11041 D308 -0.96194 -0.00004 0.00002 -0.00316 -0.00314 -0.96509 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.193924 0.001800 NO RMS Displacement 0.037404 0.001200 NO Predicted change in Energy=-5.441790D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 16:26:14 2013, MaxMem= 2147483648 cpu: 16.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.48D-02 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 50 0 0.108670 -0.541333 -1.509859 2 15 0 1.862010 0.364091 0.174465 3 6 0 3.212120 0.469708 -1.129503 4 6 0 3.614933 1.769199 -1.557240 5 6 0 4.659962 1.894859 -2.481991 6 1 0 4.971788 2.884658 -2.807874 7 6 0 5.320913 0.773904 -2.981910 8 1 0 6.145035 0.890827 -3.684683 9 6 0 4.911321 -0.495275 -2.584436 10 1 0 5.413977 -1.373434 -2.987292 11 6 0 3.852022 -0.674041 -1.681329 12 6 0 2.908684 3.027816 -1.061830 13 1 0 2.517032 2.806108 -0.062446 14 6 0 1.690235 3.341199 -1.954324 15 1 0 2.007146 3.510623 -2.992801 16 1 0 1.170208 4.240030 -1.595606 17 1 0 0.973130 2.508650 -1.947324 18 6 0 3.815516 4.263687 -0.930037 19 1 0 4.714096 4.034556 -0.342563 20 1 0 3.264092 5.068914 -0.425709 21 1 0 4.132630 4.647010 -1.909636 22 6 0 3.450890 -2.111092 -1.361541 23 1 0 2.552980 -2.086855 -0.744467 24 6 0 4.539784 -2.833814 -0.544740 25 1 0 5.480071 -2.876689 -1.112190 26 1 0 4.225776 -3.862783 -0.321225 27 1 0 4.723630 -2.316325 0.402799 28 6 0 3.098445 -2.903769 -2.637307 29 1 0 2.318295 -2.391517 -3.216331 30 1 0 2.731809 -3.903866 -2.366499 31 1 0 3.976321 -3.029082 -3.284435 32 6 0 2.618518 -0.813549 1.420826 33 6 0 2.098681 -2.087361 1.782512 34 6 0 2.771928 -2.859322 2.741428 35 1 0 2.369118 -3.830801 3.018895 36 6 0 3.949821 -2.416914 3.336633 37 1 0 4.466412 -3.040385 4.065133 38 6 0 4.452278 -1.165276 2.994994 39 1 0 5.368348 -0.806356 3.461171 40 6 0 3.800384 -0.341746 2.066773 41 6 0 0.811316 -2.654633 1.203832 42 1 0 0.661021 -2.176435 0.223312 43 6 0 -0.390828 -2.271475 2.080275 44 1 0 -0.273290 -2.706959 3.082149 45 1 0 -1.325420 -2.646841 1.646105 46 1 0 -0.475879 -1.183362 2.182359 47 6 0 0.838072 -4.168559 0.926957 48 1 0 1.729386 -4.449276 0.351768 49 1 0 -0.054559 -4.449965 0.352442 50 1 0 0.829032 -4.752030 1.856877 51 6 0 4.423001 1.031302 1.810549 52 1 0 3.749149 1.597103 1.161765 53 6 0 5.777728 0.909645 1.086205 54 1 0 6.492531 0.343696 1.700390 55 1 0 6.199641 1.907543 0.902530 56 1 0 5.662504 0.400614 0.123244 57 6 0 4.557731 1.848387 3.111587 58 1 0 3.587625 1.940375 3.617302 59 1 0 4.929407 2.856520 2.881219 60 1 0 5.264357 1.380111 3.809956 61 15 0 -1.876700 0.178110 -0.257207 62 6 0 -3.443589 -0.332885 -1.087915 63 6 0 -4.377177 0.675431 -1.460510 64 6 0 -5.587564 0.302393 -2.057641 65 1 0 -6.304352 1.076301 -2.327540 66 6 0 -5.879999 -1.033858 -2.322142 67 1 0 -6.822405 -1.307386 -2.795008 68 6 0 -4.956349 -2.017656 -1.979713 69 1 0 -5.183711 -3.060817 -2.191684 70 6 0 -3.742270 -1.701484 -1.352393 71 6 0 -4.122564 2.158119 -1.223808 72 1 0 -3.077711 2.260745 -0.913869 73 6 0 -5.008582 2.704501 -0.088116 74 1 0 -6.071367 2.604721 -0.350765 75 1 0 -4.794044 3.768406 0.081389 76 1 0 -4.827597 2.162764 0.846435 77 6 0 -4.286492 2.992386 -2.508281 78 1 0 -3.648372 2.603855 -3.312647 79 1 0 -4.005962 4.036448 -2.311568 80 1 0 -5.326460 2.985834 -2.861389 81 6 0 -2.821473 -2.866720 -0.995579 82 1 0 -2.005412 -2.472558 -0.381087 83 6 0 -3.527406 -3.956230 -0.161907 84 1 0 -3.971838 -3.535700 0.747103 85 1 0 -2.800857 -4.726835 0.130416 86 1 0 -4.323590 -4.448423 -0.735810 87 6 0 -2.199807 -3.487009 -2.262524 88 1 0 -2.981545 -3.928960 -2.895629 89 1 0 -1.487352 -4.279123 -1.990447 90 1 0 -1.669534 -2.730676 -2.855309 91 6 0 -2.328573 1.031150 1.321735 92 6 0 -1.866840 2.352593 1.587557 93 6 0 -2.381692 3.034239 2.699847 94 1 0 -2.044018 4.051037 2.890575 95 6 0 -3.312919 2.450054 3.552618 96 1 0 -3.707263 3.006659 4.401721 97 6 0 -3.722311 1.140904 3.316854 98 1 0 -4.432701 0.667673 3.992018 99 6 0 -3.237759 0.407371 2.225614 100 6 0 -0.848813 3.108312 0.734521 101 1 0 -0.491505 2.445008 -0.060192 102 6 0 -1.472805 4.357500 0.075474 103 1 0 -2.333115 4.103829 -0.553288 104 1 0 -0.724535 4.861996 -0.550450 105 1 0 -1.809535 5.068980 0.841882 106 6 0 0.375305 3.522999 1.577971 107 1 0 1.089344 4.071478 0.950783 108 1 0 0.882347 2.642512 1.987739 109 1 0 0.077373 4.181974 2.404580 110 6 0 -3.737037 -1.025695 2.079829 111 1 0 -3.164147 -1.501590 1.280522 112 6 0 -5.231945 -1.059896 1.702121 113 1 0 -5.827940 -0.597155 2.501275 114 1 0 -5.572084 -2.097139 1.580664 115 1 0 -5.423181 -0.522180 0.768823 116 6 0 -3.497228 -1.853916 3.359877 117 1 0 -2.453866 -1.789984 3.687368 118 1 0 -3.740086 -2.908407 3.169289 119 1 0 -4.138919 -1.506914 4.180595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0747254 0.0419638 0.0392611 Leave Link 202 at Tue Oct 8 16:26:14 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7922.3641258753 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3399380590 Hartrees. Nuclear repulsion after empirical dispersion term = 7922.0241878163 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 16:26:15 2013, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125489 LenP2D= 260115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.05D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1450 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 16:26:27 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 16:26:28 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005228 -0.000351 -0.001619 Ang= -0.63 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.41645030488 Leave Link 401 at Tue Oct 8 16:27:07 2013, MaxMem= 2147483648 cpu: 314.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41568474082 DIIS: error= 7.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41568474082 IErMin= 1 ErrMin= 7.20D-04 ErrMax= 7.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-03 BMatP= 2.67D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=2.96D-02 OVMax= 1.13D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.25D-04 CP: 1.00D+00 E= -2555.41995867128 Delta-E= -0.004273930461 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41995867128 IErMin= 2 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 2.67D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01 0.989D+00 Coeff: 0.115D-01 0.989D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.32D-05 MaxDP=6.00D-03 DE=-4.27D-03 OVMax= 6.41D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.31D-05 CP: 1.00D+00 9.92D-01 E= -2555.41981940788 Delta-E= 0.000139263404 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41995867128 IErMin= 2 ErrMin= 5.73D-05 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 2.89D-05 IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 Coeff-Com: -0.642D-03 0.684D+00 0.317D+00 Coeff-En: 0.000D+00 0.822D+00 0.178D+00 Coeff: -0.276D-03 0.762D+00 0.238D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.91D-06 MaxDP=2.38D-03 DE= 1.39D-04 OVMax= 5.19D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 9.08D-06 CP: 1.00D+00 9.93D-01 9.10D-01 E= -2555.41994722174 Delta-E= -0.000127813864 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2555.41995867128 IErMin= 2 ErrMin= 5.73D-05 ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-06 BMatP= 2.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.432D+00 0.142D+00 0.428D+00 Coeff: -0.147D-02 0.432D+00 0.142D+00 0.428D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=7.05D-04 DE=-1.28D-04 OVMax= 1.92D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2555.42083554219 Delta-E= -0.000888320448 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42083554219 IErMin= 1 ErrMin= 4.22D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=7.05D-04 DE=-8.88D-04 OVMax= 4.74D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.19D-04 CP: 9.89D-01 E= -2555.42106104239 Delta-E= -0.000225500196 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42106104239 IErMin= 2 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.134D+00 0.866D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.134D+00 0.866D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=5.64D-03 DE=-2.26D-04 OVMax= 1.48D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 9.89D-01 9.98D-01 E= -2555.42054970302 Delta-E= 0.000511339369 Rises=F Damp=F DIIS: error= 6.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42106104239 IErMin= 2 ErrMin= 1.91D-04 ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 3.62D-05 IDIUse=3 WtCom= 2.84D-01 WtEn= 7.16D-01 Coeff-Com: 0.307D-02 0.772D+00 0.225D+00 Coeff-En: 0.000D+00 0.842D+00 0.158D+00 Coeff: 0.873D-03 0.822D+00 0.177D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=3.39D-03 DE= 5.11D-04 OVMax= 9.61D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 9.89D-01 1.00D+00 4.06D-01 E= -2555.42107440245 Delta-E= -0.000524699435 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42107440245 IErMin= 4 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.161D-03 0.545D+00 0.615D-01 0.394D+00 Coeff-En: 0.000D+00 0.448D+00 0.000D+00 0.552D+00 Coeff: -0.161D-03 0.545D+00 0.614D-01 0.394D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=8.60D-04 DE=-5.25D-04 OVMax= 2.52D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 6.83D-07 CP: 9.89D-01 1.00D+00 2.35D-01 6.76D-01 E= -2555.42110865175 Delta-E= -0.000034249295 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42110865175 IErMin= 5 ErrMin= 4.86D-06 ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 2.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.309D+00 0.246D-01 0.260D+00 0.406D+00 Coeff: -0.228D-03 0.309D+00 0.246D-01 0.260D+00 0.406D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=6.12D-05 DE=-3.42D-05 OVMax= 1.34D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 9.89D-01 1.00D+00 2.28D-01 6.58D-01 7.55D-01 E= -2555.42110874470 Delta-E= -0.000000092950 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42110874470 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.135D+00 0.741D-02 0.125D+00 0.277D+00 0.456D+00 Coeff: -0.125D-03 0.135D+00 0.741D-02 0.125D+00 0.277D+00 0.456D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=3.31D-05 DE=-9.30D-08 OVMax= 2.79D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 9.89D-01 1.00D+00 2.27D-01 6.35D-01 6.77D-01 CP: 8.08D-01 E= -2555.42110875390 Delta-E= -0.000000009206 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42110875390 IErMin= 7 ErrMin= 4.40D-07 ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-10 BMatP= 8.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.401D-01 0.150D-02 0.394D-01 0.106D+00 0.267D+00 Coeff-Com: 0.546D+00 Coeff: -0.462D-04 0.401D-01 0.150D-02 0.394D-01 0.106D+00 0.267D+00 Coeff: 0.546D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=4.59D-06 DE=-9.21D-09 OVMax= 9.99D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 9.89D-01 1.00D+00 2.27D-01 6.41D-01 6.99D-01 CP: 8.39D-01 8.36D-01 E= -2555.42110875487 Delta-E= -0.000000000970 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42110875487 IErMin= 8 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 7.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.835D-02-0.818D-04 0.953D-02 0.368D-01 0.134D+00 Coeff-Com: 0.418D+00 0.394D+00 Coeff: -0.146D-04 0.835D-02-0.818D-04 0.953D-02 0.368D-01 0.134D+00 Coeff: 0.418D+00 0.394D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.82D-06 DE=-9.70D-10 OVMax= 5.40D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.89D-01 1.00D+00 2.27D-01 6.40D-01 6.96D-01 CP: 8.42D-01 8.62D-01 6.14D-01 E= -2555.42110875459 Delta-E= 0.000000000287 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2555.42110875487 IErMin= 9 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-05 0.970D-03-0.214D-03 0.182D-02 0.131D-01 0.611D-01 Coeff-Com: 0.225D+00 0.283D+00 0.415D+00 Coeff: -0.483D-05 0.970D-03-0.214D-03 0.182D-02 0.131D-01 0.611D-01 Coeff: 0.225D+00 0.283D+00 0.415D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=7.28D-07 DE= 2.87D-10 OVMax= 2.04D-06 SCF Done: E(RB97D) = -2555.42110875 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0045 KE= 2.543999796762D+03 PE=-2.181114654535D+04 EE= 8.789701452014D+03 Leave Link 502 at Tue Oct 8 16:45:00 2013, MaxMem= 2147483648 cpu: 8563.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125489 LenP2D= 260115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 16:45:06 2013, MaxMem= 2147483648 cpu: 46.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 16:45:06 2013, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 16:55:59 2013, MaxMem= 2147483648 cpu: 5221.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.94369372D-01-2.25940759D-01 1.22501222D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000122362 -0.000321346 -0.000456703 2 15 -0.000538127 0.000553187 0.000579963 3 6 0.000116604 0.000221121 0.000097161 4 6 0.000289506 -0.000154568 0.000023779 5 6 -0.000189639 -0.000307501 -0.000086638 6 1 -0.000067125 -0.000080779 -0.000039966 7 6 -0.000381895 -0.000051764 -0.000052438 8 1 -0.000170846 -0.000008193 -0.000024332 9 6 -0.000206006 0.000143685 0.000039541 10 1 -0.000095894 0.000112215 -0.000005597 11 6 0.000283041 0.000132453 -0.000026549 12 6 -0.000219054 -0.000298018 -0.000078850 13 1 -0.000103819 0.000064875 0.000179961 14 6 0.000268945 -0.000019324 -0.000026950 15 1 -0.000094724 0.000013304 0.000056544 16 1 0.000137170 -0.000194715 0.000020332 17 1 0.000125383 0.000009222 0.000083941 18 6 0.000183038 -0.000113766 -0.000107636 19 1 0.000012653 0.000034764 -0.000078294 20 1 0.000021964 -0.000110342 -0.000038488 21 1 -0.000041227 -0.000029484 0.000032799 22 6 0.000061129 -0.000073769 0.000108482 23 1 0.000105929 -0.000104705 -0.000056200 24 6 0.000040909 0.000024520 0.000042600 25 1 -0.000016913 -0.000024487 -0.000082082 26 1 0.000011877 0.000074096 0.000003101 27 1 0.000323406 -0.000073129 -0.000204663 28 6 0.000078152 0.000098464 0.000089709 29 1 -0.000031029 -0.000063868 0.000069352 30 1 0.000007078 0.000066909 0.000069596 31 1 -0.000069032 -0.000002796 -0.000027484 32 6 0.000153313 -0.000040057 0.000460892 33 6 -0.000242663 -0.000378185 0.000312637 34 6 0.000222827 0.000341673 -0.000134631 35 1 0.000062494 0.000058420 -0.000153219 36 6 0.000057817 0.000302052 -0.000175971 37 1 0.000000004 0.000132188 -0.000112455 38 6 -0.000148359 0.000057298 -0.000296622 39 1 -0.000032064 0.000108463 -0.000104083 40 6 -0.000200876 -0.000297992 -0.000192583 41 6 0.000059001 0.000252193 0.000316149 42 1 0.000007057 0.000149331 -0.000073602 43 6 0.000444446 -0.000322737 0.000181061 44 1 0.000216385 -0.000013085 -0.000038375 45 1 0.000167403 -0.000366763 0.000863798 46 1 -0.000091344 -0.000275009 -0.000088589 47 6 -0.000029953 0.000093199 0.000089195 48 1 -0.000085354 0.000017819 -0.000057422 49 1 -0.000009612 0.000052062 0.000148039 50 1 -0.000051318 0.000019414 0.000161940 51 6 -0.000100605 0.000098560 -0.000394070 52 1 0.000123657 0.000014638 0.000191103 53 6 -0.000083214 0.000049969 0.000007263 54 1 0.000004059 0.000092930 -0.000060590 55 1 -0.000045751 -0.000067605 -0.000085350 56 1 -0.000019913 0.000026147 -0.000072214 57 6 -0.000114038 -0.000179530 -0.000012076 58 1 0.000051790 0.000028305 -0.000006317 59 1 0.000015892 -0.000081910 -0.000052523 60 1 -0.000010249 -0.000070762 -0.000064464 61 15 -0.000335581 -0.000067703 -0.000400257 62 6 -0.000563425 0.000338620 -0.000181965 63 6 -0.000364351 -0.000346701 -0.000334579 64 6 0.000051330 -0.000226129 0.000251858 65 1 0.000074921 -0.000118733 0.000085310 66 6 0.000049846 -0.000044951 0.000258754 67 1 0.000068638 -0.000006855 0.000153791 68 6 -0.000023426 0.000227617 0.000192016 69 1 0.000008373 0.000079921 0.000130887 70 6 -0.000231862 0.000269241 0.000072444 71 6 0.000153043 -0.000354911 -0.000013611 72 1 -0.000321288 -0.000295374 -0.000585532 73 6 0.000035853 -0.000001524 -0.000044463 74 1 0.000081312 0.000012985 0.000056560 75 1 0.000053509 -0.000103442 -0.000017292 76 1 0.000082998 0.000072287 -0.000046591 77 6 -0.000035772 -0.000092246 -0.000154430 78 1 -0.000072950 0.000027493 0.000029653 79 1 -0.000018746 -0.000080896 -0.000042019 80 1 0.000024013 0.000001881 0.000070050 81 6 -0.000160104 0.000244468 0.000370944 82 1 0.000174793 0.000165474 -0.000340820 83 6 0.000055494 0.000150089 0.000021223 84 1 -0.000203551 0.000175420 0.000085531 85 1 0.000036407 0.000129424 0.000020855 86 1 -0.000014352 0.000057234 0.000058881 87 6 0.000138033 0.000065678 0.000049201 88 1 0.000021952 0.000011667 0.000095638 89 1 -0.000078937 0.000067183 -0.000039617 90 1 -0.000058505 0.000026987 0.000134463 91 6 -0.000359116 0.000103482 0.000368189 92 6 -0.000319346 -0.000081816 -0.000063109 93 6 0.000144353 -0.000229325 -0.000262051 94 1 -0.000018668 -0.000098694 -0.000120916 95 6 0.000245514 -0.000218548 -0.000163276 96 1 0.000147999 -0.000072459 -0.000070413 97 6 0.000218465 0.000053693 0.000058121 98 1 0.000130665 -0.000054616 -0.000002679 99 6 0.000209558 0.000353858 0.000184971 100 6 0.000050435 -0.000106304 -0.000053921 101 1 -0.000263640 0.000136638 -0.000068333 102 6 -0.000243746 0.000128147 -0.000005431 103 1 0.000193046 0.000397429 0.000710969 104 1 -0.000146919 -0.000073622 -0.000065596 105 1 0.000056696 -0.000154972 0.000094836 106 6 0.000206719 -0.000004651 -0.000018210 107 1 -0.000012616 -0.000125970 -0.000133538 108 1 -0.000014715 -0.000366885 0.000081002 109 1 0.000154936 -0.000087399 -0.000001355 110 6 0.000061324 0.000089606 -0.000230352 111 1 0.000222081 0.000184364 -0.000723960 112 6 0.000166371 -0.000016231 0.000147604 113 1 0.000104608 -0.000037974 -0.000116296 114 1 0.000181099 -0.000051622 -0.000004496 115 1 0.000361478 0.000151640 -0.000081211 116 6 -0.000188490 0.000166375 0.000168604 117 1 -0.000293396 0.000129171 -0.000256098 118 1 0.000061917 0.000074758 0.000038306 119 1 0.000031073 0.000110444 -0.000009157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863798 RMS 0.000185403 Leave Link 716 at Tue Oct 8 16:56:00 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004354160 RMS 0.000659900 Search for a local minimum. Step number 17 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65990D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 16 17 DE= 3.02D-04 DEPred=-5.44D-05 R=-5.55D+00 Trust test=-5.55D+00 RLast= 1.80D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00046 0.00209 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00239 0.00298 0.00336 0.00358 0.00361 Eigenvalues --- 0.00376 0.00382 0.00415 0.00420 0.00604 Eigenvalues --- 0.00824 0.01041 0.01137 0.01165 0.01200 Eigenvalues --- 0.01206 0.01212 0.01224 0.01238 0.01253 Eigenvalues --- 0.01328 0.01369 0.01514 0.01705 0.01707 Eigenvalues --- 0.01746 0.01869 0.01902 0.01931 0.01953 Eigenvalues --- 0.02041 0.02044 0.02047 0.02050 0.02055 Eigenvalues --- 0.02061 0.02062 0.02063 0.02083 0.02085 Eigenvalues --- 0.02094 0.02096 0.02113 0.02118 0.02129 Eigenvalues --- 0.02131 0.02940 0.03307 0.03550 0.03589 Eigenvalues --- 0.03626 0.03641 0.03710 0.03836 0.03961 Eigenvalues --- 0.04136 0.04536 0.04769 0.04790 0.04830 Eigenvalues --- 0.04842 0.04875 0.04901 0.04932 0.05141 Eigenvalues --- 0.05245 0.05327 0.05351 0.05356 0.05358 Eigenvalues --- 0.05381 0.05387 0.05400 0.05404 0.05407 Eigenvalues --- 0.05423 0.05428 0.05435 0.05461 0.05470 Eigenvalues --- 0.05478 0.05482 0.05485 0.05502 0.05541 Eigenvalues --- 0.05551 0.05560 0.05562 0.05566 0.05567 Eigenvalues --- 0.05567 0.05571 0.05572 0.05576 0.05582 Eigenvalues --- 0.05590 0.05592 0.05595 0.05607 0.05612 Eigenvalues --- 0.05628 0.05646 0.05768 0.05908 0.06578 Eigenvalues --- 0.06864 0.07475 0.08286 0.10469 0.11473 Eigenvalues --- 0.14253 0.14905 0.15967 0.15981 0.15990 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.16020 0.16039 0.16056 0.16086 0.16104 Eigenvalues --- 0.16257 0.16522 0.16691 0.16784 0.16947 Eigenvalues --- 0.16962 0.16971 0.17030 0.17584 0.18200 Eigenvalues --- 0.18341 0.18351 0.18385 0.18449 0.18710 Eigenvalues --- 0.18835 0.19275 0.20155 0.20275 0.21242 Eigenvalues --- 0.22059 0.22096 0.22107 0.22146 0.22272 Eigenvalues --- 0.22592 0.23354 0.23444 0.23471 0.23474 Eigenvalues --- 0.23764 0.24144 0.24354 0.24859 0.24900 Eigenvalues --- 0.24910 0.24926 0.24957 0.24974 0.24981 Eigenvalues --- 0.24997 0.25015 0.25636 0.27660 0.27946 Eigenvalues --- 0.27966 0.27985 0.28027 0.28038 0.28052 Eigenvalues --- 0.28068 0.28104 0.28151 0.28182 0.28187 Eigenvalues --- 0.28205 0.28224 0.28315 0.28350 0.28646 Eigenvalues --- 0.29097 0.29205 0.29424 0.29463 0.29579 Eigenvalues --- 0.29670 0.29824 0.30806 0.32501 0.32941 Eigenvalues --- 0.33098 0.33235 0.33313 0.33351 0.33353 Eigenvalues --- 0.33364 0.33368 0.33368 0.33387 0.33391 Eigenvalues --- 0.33398 0.33400 0.33403 0.33408 0.33411 Eigenvalues --- 0.33413 0.33415 0.33419 0.33420 0.33427 Eigenvalues --- 0.33429 0.33433 0.33439 0.33440 0.33443 Eigenvalues --- 0.33444 0.33452 0.33456 0.33467 0.33477 Eigenvalues --- 0.33483 0.33491 0.33496 0.33498 0.33509 Eigenvalues --- 0.33517 0.33534 0.33551 0.33583 0.33612 Eigenvalues --- 0.33640 0.33689 0.33732 0.33747 0.33786 Eigenvalues --- 0.33809 0.33853 0.33861 0.33893 0.33953 Eigenvalues --- 0.34044 0.34210 0.34456 0.34540 0.34552 Eigenvalues --- 0.34559 0.34569 0.34600 0.34613 0.34632 Eigenvalues --- 0.34650 0.34652 0.34689 0.34708 0.34734 Eigenvalues --- 0.35098 0.36047 0.37196 0.38152 0.38313 Eigenvalues --- 0.39185 0.39378 0.39635 0.40371 0.40955 Eigenvalues --- 0.41793 0.42276 0.42334 0.42612 0.43142 Eigenvalues --- 0.44356 0.44371 0.44435 0.44558 0.44595 Eigenvalues --- 0.44688 0.44855 0.45076 0.45731 0.45778 Eigenvalues --- 0.45897 0.45947 0.47930 0.63171 1.05467 Eigenvalues --- 2.61051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-4.13342036D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -3.02D-04 SmlDif= 1.00D-05 RMS Error= 0.1161530611D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.13874 0.86126 Iteration 1 RMS(Cart)= 0.26887896 RMS(Int)= 0.00432546 Iteration 2 RMS(Cart)= 0.01627015 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00004721 RMS(Int)= 0.00001083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001083 ITry= 1 IFail=0 DXMaxC= 1.07D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90272 0.00121 0.00415 -0.02331 -0.01916 4.88356 R2 4.63982 0.00053 0.00312 -0.01899 -0.01587 4.62394 R3 3.55263 0.00035 0.00233 -0.01792 -0.01559 3.53704 R4 3.54169 0.00037 -0.00005 -0.00659 -0.00664 3.53505 R5 2.69503 -0.00051 -0.00206 -0.00151 -0.00357 2.69146 R6 2.68723 0.00041 -0.00047 -0.00845 -0.00892 2.67831 R7 2.64767 -0.00059 -0.00132 -0.00431 -0.00563 2.64204 R8 2.88351 -0.00065 -0.00163 -0.00015 -0.00179 2.88172 R9 2.05550 -0.00011 -0.00036 -0.00349 -0.00384 2.05165 R10 2.63433 -0.00067 -0.00128 -0.00358 -0.00486 2.62947 R11 2.05862 -0.00017 -0.00045 -0.00337 -0.00382 2.05480 R12 2.62975 -0.00067 -0.00116 -0.00442 -0.00558 2.62417 R13 2.05808 -0.00015 -0.00046 -0.00327 -0.00373 2.05435 R14 2.65214 -0.00055 -0.00096 -0.00598 -0.00694 2.64519 R15 2.88348 -0.00015 -0.00091 -0.00234 -0.00326 2.88022 R16 2.07123 0.00013 0.00022 -0.00523 -0.00501 2.06621 R17 2.91494 -0.00026 -0.00021 -0.00401 -0.00421 2.91073 R18 2.90741 -0.00020 0.00002 -0.00504 -0.00502 2.90239 R19 2.07661 -0.00010 -0.00015 -0.00518 -0.00533 2.07129 R20 2.07612 -0.00023 -0.00005 -0.00584 -0.00589 2.07024 R21 2.07649 -0.00012 -0.00019 -0.00510 -0.00529 2.07120 R22 2.07446 -0.00008 -0.00005 -0.00577 -0.00582 2.06864 R23 2.07595 -0.00010 -0.00008 -0.00535 -0.00543 2.07052 R24 2.07622 -0.00006 -0.00007 -0.00540 -0.00547 2.07075 R25 2.05938 -0.00011 -0.00025 -0.00345 -0.00370 2.05567 R26 2.91238 -0.00013 -0.00047 -0.00250 -0.00297 2.90941 R27 2.91541 -0.00022 -0.00025 -0.00354 -0.00379 2.91162 R28 2.07696 -0.00003 -0.00008 -0.00547 -0.00555 2.07141 R29 2.07641 -0.00007 -0.00014 -0.00519 -0.00533 2.07108 R30 2.06960 -0.00034 -0.00027 -0.00439 -0.00466 2.06493 R31 2.07552 -0.00009 -0.00016 -0.00532 -0.00548 2.07004 R32 2.07694 -0.00009 0.00005 -0.00597 -0.00592 2.07102 R33 2.07452 -0.00007 -0.00013 -0.00522 -0.00535 2.06917 R34 2.68823 -0.00002 -0.00173 -0.00323 -0.00495 2.68328 R35 2.69685 -0.00085 -0.00260 -0.00011 -0.00271 2.69415 R36 2.65148 -0.00066 -0.00138 -0.00398 -0.00536 2.64613 R37 2.87461 -0.00161 -0.00233 0.00259 0.00026 2.87486 R38 2.05539 -0.00003 -0.00008 -0.00478 -0.00485 2.05054 R39 2.63034 -0.00064 -0.00121 -0.00384 -0.00505 2.62529 R40 2.05824 -0.00017 -0.00046 -0.00336 -0.00381 2.05442 R41 2.62922 -0.00081 -0.00079 -0.00605 -0.00684 2.62238 R42 2.05740 -0.00010 -0.00040 -0.00348 -0.00388 2.05352 R43 2.64883 -0.00076 -0.00124 -0.00480 -0.00603 2.64280 R44 2.88984 -0.00035 -0.00168 0.00050 -0.00118 2.88866 R45 2.08100 0.00014 -0.00033 -0.00363 -0.00395 2.07705 R46 2.90312 -0.00107 -0.00047 -0.00371 -0.00418 2.89894 R47 2.90879 -0.00033 -0.00025 -0.00385 -0.00409 2.90470 R48 2.07630 -0.00014 -0.00020 -0.00503 -0.00523 2.07107 R49 2.07256 -0.00085 -0.00053 -0.00345 -0.00398 2.06858 R50 2.07151 -0.00028 0.00026 -0.00705 -0.00678 2.06473 R51 2.07361 -0.00009 -0.00010 -0.00556 -0.00566 2.06795 R52 2.07530 -0.00014 -0.00003 -0.00593 -0.00596 2.06934 R53 2.07463 0.00008 0.00008 -0.00603 -0.00595 2.06868 R54 2.06589 -0.00011 -0.00064 -0.00165 -0.00229 2.06360 R55 2.91212 -0.00022 -0.00026 -0.00367 -0.00392 2.90819 R56 2.91440 -0.00016 -0.00030 -0.00343 -0.00374 2.91066 R57 2.07738 -0.00011 -0.00011 -0.00532 -0.00543 2.07195 R58 2.07659 -0.00010 -0.00011 -0.00542 -0.00554 2.07105 R59 2.06982 0.00004 0.00021 -0.00627 -0.00605 2.06376 R60 2.07467 -0.00004 0.00001 -0.00582 -0.00581 2.06886 R61 2.07659 -0.00008 0.00005 -0.00588 -0.00583 2.07076 R62 2.07554 0.00000 -0.00007 -0.00539 -0.00546 2.07008 R63 3.48773 0.00000 -0.00313 0.00351 0.00038 3.48811 R64 3.49723 -0.00110 -0.00108 -0.00460 -0.00568 3.49155 R65 2.69053 -0.00072 -0.00260 -0.00010 -0.00270 2.68783 R66 2.69392 -0.00168 -0.00224 -0.00257 -0.00481 2.68911 R67 2.64613 -0.00045 -0.00121 -0.00484 -0.00605 2.64008 R68 2.87786 -0.00113 -0.00120 -0.00155 -0.00275 2.87511 R69 2.05760 -0.00016 -0.00052 -0.00296 -0.00348 2.05412 R70 2.63279 -0.00032 -0.00079 -0.00564 -0.00643 2.62636 R71 2.05846 -0.00017 -0.00046 -0.00330 -0.00375 2.05470 R72 2.63089 -0.00050 -0.00079 -0.00578 -0.00657 2.62432 R73 2.05695 -0.00014 -0.00039 -0.00345 -0.00384 2.05311 R74 2.65066 -0.00065 -0.00116 -0.00499 -0.00614 2.64452 R75 2.88637 -0.00082 -0.00160 -0.00035 -0.00195 2.88442 R76 2.06863 -0.00061 -0.00015 -0.00403 -0.00418 2.06445 R77 2.91126 -0.00026 0.00013 -0.00538 -0.00525 2.90601 R78 2.91088 -0.00011 -0.00028 -0.00392 -0.00420 2.90668 R79 2.07737 -0.00008 -0.00011 -0.00530 -0.00541 2.07196 R80 2.07582 -0.00010 0.00000 -0.00578 -0.00578 2.07004 R81 2.06976 -0.00011 0.00006 -0.00581 -0.00575 2.06401 R82 2.07454 -0.00008 -0.00007 -0.00542 -0.00549 2.06905 R83 2.07651 -0.00010 -0.00002 -0.00558 -0.00560 2.07091 R84 2.07549 -0.00007 0.00009 -0.00612 -0.00603 2.06945 R85 2.06916 -0.00030 -0.00032 -0.00335 -0.00367 2.06549 R86 2.91556 -0.00028 -0.00052 -0.00276 -0.00328 2.91229 R87 2.91311 -0.00012 -0.00044 -0.00293 -0.00337 2.90974 R88 2.07066 0.00026 0.00032 -0.00690 -0.00659 2.06408 R89 2.07626 -0.00009 -0.00008 -0.00547 -0.00555 2.07071 R90 2.07485 -0.00007 0.00020 -0.00657 -0.00636 2.06849 R91 2.07634 -0.00010 -0.00024 -0.00473 -0.00498 2.07137 R92 2.07789 -0.00009 0.00003 -0.00589 -0.00586 2.07203 R93 2.07408 0.00000 0.00019 -0.00655 -0.00636 2.06772 R94 2.69249 -0.00057 -0.00229 -0.00140 -0.00368 2.68881 R95 2.69425 -0.00167 -0.00170 -0.00350 -0.00520 2.68904 R96 2.65027 -0.00048 -0.00144 -0.00383 -0.00527 2.64500 R97 2.88774 -0.00003 -0.00229 0.00266 0.00037 2.88810 R98 2.05649 -0.00016 -0.00032 -0.00376 -0.00408 2.05241 R99 2.62915 -0.00003 -0.00072 -0.00608 -0.00680 2.62235 R100 2.05823 -0.00018 -0.00045 -0.00335 -0.00380 2.05443 R101 2.63009 -0.00028 -0.00079 -0.00586 -0.00665 2.62344 R102 2.05663 -0.00010 -0.00040 -0.00349 -0.00389 2.05274 R103 2.64809 -0.00071 -0.00111 -0.00532 -0.00643 2.64166 R104 2.88096 -0.00014 -0.00120 -0.00047 -0.00167 2.87929 R105 2.06941 -0.00023 -0.00022 -0.00391 -0.00413 2.06528 R106 2.91789 0.00004 -0.00070 -0.00215 -0.00285 2.91504 R107 2.91645 -0.00001 -0.00051 -0.00282 -0.00334 2.91312 R108 2.06994 -0.00070 0.00032 -0.00719 -0.00686 2.06307 R109 2.07544 -0.00018 -0.00003 -0.00591 -0.00594 2.06950 R110 2.07610 -0.00008 -0.00011 -0.00531 -0.00542 2.07068 R111 2.07358 -0.00010 -0.00011 -0.00529 -0.00540 2.06818 R112 2.07031 0.00037 0.00036 -0.00675 -0.00640 2.06392 R113 2.07551 -0.00015 0.00010 -0.00622 -0.00612 2.06939 R114 2.06454 0.00032 -0.00011 -0.00388 -0.00399 2.06054 R115 2.91446 -0.00036 -0.00058 -0.00242 -0.00299 2.91147 R116 2.91654 -0.00017 -0.00051 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-1.00933 D207 1.12286 -0.00010 -0.00533 0.02149 0.01615 1.13902 D208 -0.96302 -0.00010 -0.00553 0.02259 0.01706 -0.94596 D209 -3.05831 -0.00007 -0.00432 0.01732 0.01300 -3.04531 D210 -0.95774 0.00011 -0.00108 0.00641 0.00532 -0.95242 D211 -3.05274 0.00012 -0.00106 0.00564 0.00458 -3.04816 D212 1.14835 0.00013 -0.00117 0.00604 0.00487 1.15322 D213 1.08626 -0.00010 0.00143 -0.00807 -0.00664 1.07962 D214 -1.00873 -0.00010 0.00145 -0.00884 -0.00739 -1.01612 D215 -3.09082 -0.00009 0.00134 -0.00844 -0.00709 -3.09792 D216 3.13480 -0.00003 -0.00033 0.00204 0.00171 3.13651 D217 1.03980 -0.00003 -0.00030 0.00127 0.00097 1.04077 D218 -1.04229 -0.00002 -0.00041 0.00168 0.00126 -1.04103 D219 -0.97081 0.00015 0.01223 -0.04951 -0.03729 -1.00810 D220 -3.06520 0.00017 0.01280 -0.05244 -0.03965 -3.10485 D221 1.13787 0.00013 0.01241 -0.05138 -0.03897 1.09890 D222 1.09610 -0.00005 0.01252 -0.05513 -0.04261 1.05349 D223 -0.99829 -0.00003 0.01309 -0.05806 -0.04497 -1.04326 D224 -3.07840 -0.00007 0.01270 -0.05700 -0.04430 -3.12270 D225 3.13622 -0.00007 0.01045 -0.04378 -0.03333 3.10289 D226 1.04183 -0.00005 0.01102 -0.04670 -0.03568 1.00614 D227 -1.03828 -0.00010 0.01063 -0.04564 -0.03501 -1.07329 D228 -1.11979 0.00005 0.00935 -0.03633 -0.02699 -1.14678 D229 3.07475 0.00003 0.00868 -0.03354 -0.02487 3.04988 D230 0.97290 0.00008 0.01024 -0.04043 -0.03020 0.94269 D231 3.10670 0.00010 0.00810 -0.02669 -0.01859 3.08812 D232 1.01806 0.00008 0.00742 -0.02390 -0.01647 1.00159 D233 -1.08380 0.00013 0.00899 -0.03080 -0.02180 -1.10560 D234 1.07545 -0.00008 0.00901 -0.03413 -0.02512 1.05033 D235 -1.01320 -0.00010 0.00833 -0.03134 -0.02301 -1.03620 D236 -3.11505 -0.00004 0.00990 -0.03823 -0.02834 3.13979 D237 2.98571 0.00036 0.00155 0.00300 0.00458 2.99029 D238 -0.14292 -0.00030 -0.00172 0.01342 0.01172 -0.13120 D239 -0.06150 0.00034 0.00255 -0.00825 -0.00570 -0.06720 D240 3.09306 -0.00031 -0.00072 0.00217 0.00144 3.09450 D241 -2.98059 -0.00041 0.00043 -0.01130 -0.01083 -2.99143 D242 0.15284 -0.00098 0.00111 -0.01815 -0.01701 0.13582 D243 0.06741 -0.00003 -0.00067 0.00053 -0.00015 0.06726 D244 -3.08234 -0.00060 0.00001 -0.00633 -0.00633 -3.08867 D245 -3.11983 -0.00026 -0.00267 0.00980 0.00713 -3.11271 D246 0.01378 -0.00039 -0.00251 0.00921 0.00671 0.02049 D247 0.00986 0.00034 0.00033 0.00027 0.00060 0.01046 D248 -3.13972 0.00021 0.00049 -0.00032 0.00018 -3.13954 D249 -0.06669 0.00091 0.01285 -0.03846 -0.02561 -0.09230 D250 2.01665 0.00151 0.01187 -0.03479 -0.02293 1.99371 D251 -2.12672 0.00126 0.01187 -0.03419 -0.02232 -2.14904 D252 3.08762 0.00028 0.00964 -0.02824 -0.01859 3.06903 D253 -1.11223 0.00087 0.00866 -0.02457 -0.01592 -1.12814 D254 1.02759 0.00063 0.00866 -0.02397 -0.01531 1.01228 D255 -3.12666 0.00016 -0.00006 0.00083 0.00076 -3.12590 D256 0.02815 0.00009 0.00050 -0.00210 -0.00161 0.02655 D257 0.00688 0.00004 0.00009 0.00026 0.00036 0.00723 D258 -3.12149 -0.00003 0.00065 -0.00267 -0.00201 -3.12350 D259 3.11666 0.00012 -0.00027 0.00250 0.00222 3.11889 D260 -0.02206 0.00021 0.00150 -0.00613 -0.00464 -0.02669 D261 -0.01170 0.00006 0.00029 -0.00043 -0.00015 -0.01185 D262 3.13276 0.00014 0.00206 -0.00906 -0.00701 3.12576 D263 -0.02563 -0.00022 -0.00138 0.00681 0.00544 -0.02019 D264 3.12356 0.00032 -0.00200 0.01317 0.01118 3.13473 D265 3.11881 -0.00014 0.00038 -0.00174 -0.00136 3.11745 D266 -0.01519 0.00040 -0.00025 0.00463 0.00438 -0.01081 D267 0.14981 0.00038 0.00873 -0.04617 -0.03744 0.11237 D268 -1.92800 0.00110 0.01003 -0.05019 -0.04017 -1.96817 D269 2.19968 0.00090 0.01071 -0.05420 -0.04349 2.15619 D270 -2.99979 -0.00018 0.00939 -0.05289 -0.04349 -3.04328 D271 1.20558 0.00054 0.01069 -0.05691 -0.04622 1.15936 D272 -0.94993 0.00034 0.01137 -0.06092 -0.04955 -0.99947 D273 -1.01335 -0.00008 0.00428 -0.01932 -0.01503 -1.02838 D274 -3.11534 -0.00017 0.00466 -0.02122 -0.01656 -3.13190 D275 1.09010 0.00000 0.00424 -0.01957 -0.01533 1.07477 D276 1.07671 0.00017 0.00410 -0.02119 -0.01709 1.05962 D277 -1.02529 0.00008 0.00448 -0.02310 -0.01862 -1.04390 D278 -3.10303 0.00025 0.00405 -0.02145 -0.01739 -3.12042 D279 3.11800 -0.00005 0.00504 -0.02199 -0.01695 3.10106 D280 1.01601 -0.00013 0.00542 -0.02389 -0.01847 0.99754 D281 -1.06173 0.00004 0.00499 -0.02224 -0.01725 -1.07898 D282 -3.13257 -0.00031 -0.00469 0.01789 0.01320 -3.11937 D283 1.06313 -0.00022 -0.00445 0.01658 0.01212 1.07525 D284 -1.05370 -0.00025 -0.00462 0.01793 0.01331 -1.04039 D285 1.07633 0.00009 -0.00575 0.02477 0.01903 1.09536 D286 -1.01116 0.00017 -0.00551 0.02346 0.01795 -0.99321 D287 -3.12799 0.00014 -0.00567 0.02481 0.01914 -3.10885 D288 -0.97259 -0.00002 -0.00593 0.02244 0.01651 -0.95608 D289 -3.06008 0.00007 -0.00570 0.02113 0.01543 -3.04465 D290 1.10628 0.00004 -0.00586 0.02248 0.01662 1.12289 D291 -1.08450 -0.00007 -0.01304 0.05387 0.04082 -1.04368 D292 3.12154 -0.00019 -0.01356 0.05641 0.04285 -3.11880 D293 1.01684 -0.00001 -0.01262 0.05254 0.03991 1.05675 D294 3.12829 0.00022 -0.01290 0.05552 0.04262 -3.11228 D295 1.05114 0.00010 -0.01342 0.05806 0.04464 1.09578 D296 -1.05356 0.00028 -0.01248 0.05419 0.04171 -1.01185 D297 1.09069 -0.00013 -0.01377 0.05798 0.04421 1.13491 D298 -0.98645 -0.00025 -0.01429 0.06053 0.04624 -0.94021 D299 -3.09115 -0.00007 -0.01334 0.05665 0.04330 -3.04785 D300 -0.90724 0.00000 0.00310 -0.01018 -0.00707 -0.91431 D301 -3.00537 -0.00007 0.00288 -0.00971 -0.00683 -3.01220 D302 1.20232 -0.00007 0.00302 -0.01019 -0.00717 1.19515 D303 1.15272 0.00028 0.00412 -0.01591 -0.01179 1.14093 D304 -0.94541 0.00021 0.00389 -0.01544 -0.01154 -0.95695 D305 -3.02090 0.00022 0.00403 -0.01592 -0.01189 -3.03279 D306 -3.07465 -0.00006 0.00279 -0.01019 -0.00740 -3.08205 D307 1.11041 -0.00013 0.00257 -0.00972 -0.00716 1.10325 D308 -0.96509 -0.00013 0.00271 -0.01021 -0.00750 -0.97259 Item Value Threshold Converged? Maximum Force 0.004354 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 1.074155 0.001800 NO RMS Displacement 0.276457 0.001200 NO Predicted change in Energy=-4.436424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 16:56:02 2013, MaxMem= 2147483648 cpu: 13.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.50D-02 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 50 0 0.079462 -0.685731 -1.440678 2 15 0 1.862342 0.348272 0.118365 3 6 0 3.169251 0.369104 -1.221369 4 6 0 3.517710 1.628121 -1.788785 5 6 0 4.533935 1.685433 -2.747277 6 1 0 4.808280 2.642016 -3.181329 7 6 0 5.215491 0.539912 -3.146542 8 1 0 6.017884 0.607112 -3.877285 9 6 0 4.855037 -0.690440 -2.613010 10 1 0 5.373878 -1.588892 -2.937680 11 6 0 3.827773 -0.803417 -1.668903 12 6 0 2.788784 2.910685 -1.402589 13 1 0 2.425935 2.765929 -0.381369 14 6 0 1.542996 3.109224 -2.286384 15 1 0 1.825059 3.157571 -3.344442 16 1 0 1.026081 4.037612 -2.019812 17 1 0 0.835659 2.281611 -2.159841 18 6 0 3.663255 4.173309 -1.403697 19 1 0 4.571879 4.024863 -0.811509 20 1 0 3.099633 5.008878 -0.973979 21 1 0 3.957795 4.465398 -2.417940 22 6 0 3.464883 -2.202674 -1.185770 23 1 0 2.583003 -2.116136 -0.554784 24 6 0 4.582460 -2.812628 -0.320135 25 1 0 5.519017 -2.863673 -0.887395 26 1 0 4.312111 -3.829199 -0.012493 27 1 0 4.749778 -2.215005 0.579243 28 6 0 3.095751 -3.134090 -2.356308 29 1 0 2.303088 -2.694601 -2.971511 30 1 0 2.745182 -4.098455 -1.971374 31 1 0 3.961092 -3.321947 -3.000381 32 6 0 2.658870 -0.706250 1.442344 33 6 0 2.177052 -1.960974 1.900290 34 6 0 2.884545 -2.644762 2.896605 35 1 0 2.516586 -3.601952 3.251327 36 6 0 4.057503 -2.132927 3.437147 37 1 0 4.601756 -2.690799 4.195085 38 6 0 4.521662 -0.899798 3.001631 39 1 0 5.435027 -0.490386 3.424719 40 6 0 3.838154 -0.161774 2.030053 41 6 0 0.890843 -2.581996 1.376466 42 1 0 0.774830 -2.220461 0.345005 43 6 0 -0.313920 -2.078775 2.181845 44 1 0 -0.248427 -2.451350 3.210454 45 1 0 -1.253064 -2.430787 1.743270 46 1 0 -0.341730 -0.986942 2.212124 47 6 0 0.888314 -4.116481 1.286869 48 1 0 1.797931 -4.488318 0.805359 49 1 0 0.022344 -4.447473 0.704056 50 1 0 0.809331 -4.575150 2.277703 51 6 0 4.422595 1.202484 1.664144 52 1 0 3.720102 1.691015 0.985670 53 6 0 5.772255 1.063489 0.937879 54 1 0 6.493330 0.538005 1.575117 55 1 0 6.181375 2.053207 0.705077 56 1 0 5.662591 0.507889 0.004093 57 6 0 4.549554 2.121692 2.893504 58 1 0 3.593117 2.205761 3.419557 59 1 0 4.864534 3.122823 2.578383 60 1 0 5.295114 1.742753 3.600988 61 15 0 -1.873595 0.105717 -0.197124 62 6 0 -3.443079 -0.229327 -1.109013 63 6 0 -4.267408 0.870018 -1.476393 64 6 0 -5.473701 0.630278 -2.139103 65 1 0 -6.105406 1.473019 -2.407980 66 6 0 -5.869232 -0.659773 -2.472119 67 1 0 -6.808238 -0.829047 -2.993501 68 6 0 -5.053146 -1.731752 -2.135315 69 1 0 -5.360065 -2.738454 -2.405028 70 6 0 -3.847563 -1.550827 -1.448136 71 6 0 -3.896268 2.313367 -1.170142 72 1 0 -2.860466 2.302927 -0.823050 73 6 0 -4.777229 2.893495 -0.051139 74 1 0 -5.830050 2.885568 -0.357191 75 1 0 -4.489618 3.928771 0.161991 76 1 0 -4.679888 2.312660 0.868708 77 6 0 -3.926721 3.207183 -2.421566 78 1 0 -3.294074 2.792516 -3.213144 79 1 0 -3.562086 4.209763 -2.170917 80 1 0 -4.943575 3.310904 -2.814645 81 6 0 -3.039269 -2.803018 -1.118778 82 1 0 -2.219545 -2.498691 -0.462954 83 6 0 -3.854313 -3.869335 -0.361342 84 1 0 -4.261861 -3.469217 0.569704 85 1 0 -3.214491 -4.725620 -0.120264 86 1 0 -4.687381 -4.237714 -0.968336 87 6 0 -2.432180 -3.410215 -2.396915 88 1 0 -3.228516 -3.776604 -3.055007 89 1 0 -1.776911 -4.253574 -2.148684 90 1 0 -1.849934 -2.668270 -2.951671 91 6 0 -2.314158 0.925405 1.399065 92 6 0 -1.731874 2.171294 1.764062 93 6 0 -2.230704 2.839831 2.888035 94 1 0 -1.805803 3.803824 3.152154 95 6 0 -3.253634 2.311308 3.662602 96 1 0 -3.631788 2.859151 4.522128 97 6 0 -3.778925 1.068966 3.334072 98 1 0 -4.565193 0.638676 3.947749 99 6 0 -3.323057 0.353037 2.223317 100 6 0 -0.602712 2.865119 1.002906 101 1 0 -0.264411 2.202580 0.202270 102 6 0 -1.068008 4.193132 0.370919 103 1 0 -1.897237 4.049865 -0.324590 104 1 0 -0.238610 4.657014 -0.173348 105 1 0 -1.395101 4.892165 1.148764 106 6 0 0.603284 3.127585 1.926528 107 1 0 1.392523 3.644462 1.371796 108 1 0 1.010507 2.188729 2.308066 109 1 0 0.317689 3.762480 2.771830 110 6 0 -3.966400 -1.003841 1.965424 111 1 0 -3.436331 -1.470998 1.134914 112 6 0 -5.451549 -0.848959 1.585889 113 1 0 -5.989795 -0.352804 2.401695 114 1 0 -5.911859 -1.829559 1.424935 115 1 0 -5.575211 -0.257296 0.677289 116 6 0 -3.823092 -1.953178 3.171590 117 1 0 -2.782191 -2.030143 3.495403 118 1 0 -4.178753 -2.953089 2.898486 119 1 0 -4.423617 -1.605749 4.018887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753967 0.0415881 0.0398524 Leave Link 202 at Tue Oct 8 16:56:02 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7937.5352514819 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3365608794 Hartrees. Nuclear repulsion after empirical dispersion term = 7937.1986906025 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 16:56:02 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125825 LenP2D= 260795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.95D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1452 1452 1452 1452 1452 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 16:56:15 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 16:56:15 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.007813 -0.002143 0.009006 Ang= 1.39 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.44059173103 Leave Link 401 at Tue Oct 8 16:56:55 2013, MaxMem= 2147483648 cpu: 315.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.27336636941 DIIS: error= 4.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.27336636941 IErMin= 1 ErrMin= 4.77D-03 ErrMax= 4.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-02 BMatP= 9.02D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.449 Goal= None Shift= 0.000 GapD= 0.449 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.28D-04 MaxDP=5.66D-02 OVMax= 5.05D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.28D-04 CP: 1.00D+00 E= -2555.41687270765 Delta-E= -0.143506338241 Rises=F Damp=F DIIS: error= 5.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41687270765 IErMin= 2 ErrMin= 5.76D-04 ErrMax= 5.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 9.02D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.76D-03 Coeff-Com: 0.157D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.156D-01 0.984D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.85D-02 DE=-1.44D-01 OVMax= 3.96D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.48D-04 CP: 9.99D-01 9.37D-01 E= -2555.40954786166 Delta-E= 0.007324845992 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41687270765 IErMin= 2 ErrMin= 5.76D-04 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-03 BMatP= 1.26D-03 IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 Coeff-Com: -0.532D-03 0.715D+00 0.286D+00 Coeff-En: 0.000D+00 0.799D+00 0.201D+00 Coeff: -0.113D-03 0.781D+00 0.219D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=1.26D-02 DE= 7.32D-03 OVMax= 3.28D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.41D-05 CP: 1.00D+00 9.60D-01 5.63D-01 E= -2555.41793632158 Delta-E= -0.008388459913 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41793632158 IErMin= 4 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 1.26D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.148D-02 0.465D+00 0.119D+00 0.417D+00 Coeff-En: 0.000D+00 0.251D+00 0.000D+00 0.749D+00 Coeff: -0.147D-02 0.464D+00 0.119D+00 0.419D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=6.10D-03 DE=-8.39D-03 OVMax= 8.65D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 9.73D-01 4.22D-01 7.49D-01 E= -2555.41829816597 Delta-E= -0.000361844399 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41829816597 IErMin= 5 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-05 BMatP= 4.04D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: -0.958D-03 0.253D+00 0.465D-01 0.342D+00 0.359D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.188D+00 0.812D+00 Coeff: -0.956D-03 0.253D+00 0.464D-01 0.341D+00 0.360D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.20D-03 DE=-3.62D-04 OVMax= 7.13D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 9.63D-06 CP: 1.00D+00 9.75D-01 4.13D-01 8.87D-01 7.99D-01 E= -2555.41836637034 Delta-E= -0.000068204370 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41836637034 IErMin= 6 ErrMin= 7.25D-05 ErrMax= 7.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 8.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03 0.110D+00 0.137D-01 0.189D+00 0.288D+00 0.400D+00 Coeff: -0.464D-03 0.110D+00 0.137D-01 0.189D+00 0.288D+00 0.400D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=7.73D-04 DE=-6.82D-05 OVMax= 2.23D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2555.41861003607 Delta-E= -0.000243665727 Rises=F Damp=F DIIS: error= 3.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41861003607 IErMin= 1 ErrMin= 3.92D-04 ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=7.73D-04 DE=-2.44D-04 OVMax= 3.12D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.12D-04 CP: 9.89D-01 E= -2555.41886521728 Delta-E= -0.000255181205 Rises=F Damp=F DIIS: error= 5.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41886521728 IErMin= 2 ErrMin= 5.90D-05 ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-06 BMatP= 2.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-01 0.965D+00 Coeff: 0.346D-01 0.965D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.53D-03 DE=-2.55D-04 OVMax= 7.35D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 9.89D-01 1.00D+00 E= -2555.41876479580 Delta-E= 0.000100421479 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41886521728 IErMin= 2 ErrMin= 5.90D-05 ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-05 BMatP= 7.95D-06 IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 Coeff-Com: 0.170D-02 0.765D+00 0.234D+00 Coeff-En: 0.000D+00 0.843D+00 0.157D+00 Coeff: 0.737D-03 0.809D+00 0.190D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=1.61D-03 DE= 1.00D-04 OVMax= 5.07D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 9.89D-01 1.00D+00 3.87D-01 E= -2555.41887154307 Delta-E= -0.000106747269 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41887154307 IErMin= 4 ErrMin= 4.48D-05 ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 7.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.551D+00 0.110D+00 0.339D+00 Coeff: -0.169D-03 0.551D+00 0.110D+00 0.339D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.85D-04 DE=-1.07D-04 OVMax= 5.84D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 6.49D-07 CP: 9.89D-01 1.00D+00 2.77D-01 5.30D-01 E= -2555.41887588764 Delta-E= -0.000004344571 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.41887588764 IErMin= 5 ErrMin= 9.95D-06 ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 3.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-03 0.341D+00 0.575D-01 0.261D+00 0.341D+00 Coeff: -0.262D-03 0.341D+00 0.575D-01 0.261D+00 0.341D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=9.50D-05 DE=-4.34D-06 OVMax= 1.97D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 9.89D-01 1.00D+00 2.64D-01 6.18D-01 5.94D-01 E= -2555.41887606655 Delta-E= -0.000000178910 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.41887606655 IErMin= 6 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.146D+00 0.207D-01 0.128D+00 0.244D+00 0.461D+00 Coeff: -0.153D-03 0.146D+00 0.207D-01 0.128D+00 0.244D+00 0.461D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.03D-05 DE=-1.79D-07 OVMax= 4.52D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 9.74D-08 CP: 9.89D-01 1.00D+00 2.61D-01 5.78D-01 6.42D-01 CP: 6.93D-01 E= -2555.41887607972 Delta-E= -0.000000013168 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.41887607972 IErMin= 7 ErrMin= 8.19D-07 ErrMax= 8.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-04 0.593D-01 0.750D-02 0.556D-01 0.123D+00 0.307D+00 Coeff-Com: 0.448D+00 Coeff: -0.721D-04 0.593D-01 0.750D-02 0.556D-01 0.123D+00 0.307D+00 Coeff: 0.448D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=5.38D-06 DE=-1.32D-08 OVMax= 1.55D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 9.89D-01 1.00D+00 2.61D-01 5.87D-01 6.29D-01 CP: 7.52D-01 8.80D-01 E= -2555.41887608138 Delta-E= -0.000000001668 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.41887608138 IErMin= 8 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.105D-01 0.951D-03 0.120D-01 0.368D-01 0.132D+00 Coeff-Com: 0.383D+00 0.425D+00 Coeff: -0.191D-04 0.105D-01 0.951D-03 0.120D-01 0.368D-01 0.132D+00 Coeff: 0.383D+00 0.425D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=4.08D-06 DE=-1.67D-09 OVMax= 7.55D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 9.89D-01 1.00D+00 2.61D-01 5.83D-01 6.30D-01 CP: 7.57D-01 8.60D-01 4.94D-01 E= -2555.41887608152 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.41887608152 IErMin= 9 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-05 0.110D-02-0.994D-05 0.214D-02 0.113D-01 0.516D-01 Coeff-Com: 0.192D+00 0.271D+00 0.471D+00 Coeff: -0.591D-05 0.110D-02-0.994D-05 0.214D-02 0.113D-01 0.516D-01 Coeff: 0.192D+00 0.271D+00 0.471D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=1.51D-06 DE=-1.40D-10 OVMax= 2.80D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.33D-09 CP: 9.89D-01 1.00D+00 2.61D-01 5.85D-01 6.33D-01 CP: 7.53D-01 8.74D-01 5.65D-01 6.41D-01 E= -2555.41887608186 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2555.41887608186 IErMin=10 ErrMin= 4.44D-08 ErrMax= 4.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 3.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05-0.664D-03-0.168D-03 0.238D-04 0.379D-02 0.219D-01 Coeff-Com: 0.917D-01 0.143D+00 0.325D+00 0.415D+00 Coeff: -0.166D-05-0.664D-03-0.168D-03 0.238D-04 0.379D-02 0.219D-01 Coeff: 0.917D-01 0.143D+00 0.325D+00 0.415D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.97D-09 MaxDP=3.09D-07 DE=-3.40D-10 OVMax= 1.02D-06 SCF Done: E(RB97D) = -2555.41887608 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0043 KE= 2.544493445306D+03 PE=-2.184197971354D+04 EE= 8.804868701547D+03 Leave Link 502 at Tue Oct 8 17:17:51 2013, MaxMem= 2147483648 cpu: 10026.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125825 LenP2D= 260795. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 17:17:57 2013, MaxMem= 2147483648 cpu: 47.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 17:17:57 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 17:28:59 2013, MaxMem= 2147483648 cpu: 5292.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.43868684D-01-1.95970747D-01 1.60904438D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.001947252 0.000395163 -0.000916340 2 15 -0.001186560 -0.000158090 0.000962709 3 6 -0.000929723 0.001191464 0.000980847 4 6 -0.000440236 0.000450208 0.000313055 5 6 0.000476123 0.000974586 0.000202858 6 1 0.000293371 0.001315262 0.000254081 7 6 0.000955789 0.000241421 0.000045614 8 1 0.001176150 0.000094992 -0.000013635 9 6 0.000632744 -0.001614340 0.000104708 10 1 0.000426602 -0.001217744 -0.000194662 11 6 -0.000610886 -0.001951611 -0.000550654 12 6 -0.000681703 -0.001142405 -0.000045966 13 1 -0.002817994 0.000452650 0.001103653 14 6 0.000769782 -0.000478683 0.000415266 15 1 0.001430354 0.000433814 -0.000800506 16 1 -0.001059873 0.001659316 -0.000007952 17 1 -0.000732559 -0.001351673 -0.001210616 18 6 0.000276381 -0.000556160 -0.000693289 19 1 0.000453047 -0.000788104 0.001596650 20 1 -0.001149975 0.001096054 0.000194150 21 1 0.001554888 0.000603210 -0.000606608 22 6 0.000769542 0.000163539 0.000354867 23 1 0.001739138 -0.001347009 -0.001477396 24 6 0.000531816 0.000665766 -0.000658153 25 1 0.001826057 -0.000432139 0.000225027 26 1 -0.000678002 -0.001394942 -0.000458570 27 1 0.000155865 0.000333709 0.000661877 28 6 0.000131381 0.000822834 0.001238020 29 1 -0.000246229 0.001207714 -0.001302947 30 1 -0.000945001 -0.001509209 -0.000225539 31 1 0.002037377 -0.000452592 -0.000095967 32 6 0.001042050 0.002331386 0.001465336 33 6 -0.002161853 -0.000543267 -0.000609628 34 6 -0.000698414 -0.000552562 -0.001370144 35 1 -0.000768492 -0.001382547 -0.001298144 36 6 -0.000263182 -0.000999562 0.000801309 37 1 -0.000314694 -0.000836401 0.000742743 38 6 0.000395192 0.000439772 0.001205999 39 1 0.000401668 0.000454194 0.001270651 40 6 -0.000262525 0.001064447 -0.000614706 41 6 -0.000384827 -0.000879497 0.002218007 42 1 -0.000851213 0.000551982 -0.002122204 43 6 0.000346372 -0.000220415 0.000133590 44 1 -0.001043773 -0.000972410 0.001363741 45 1 -0.000292193 0.000300954 -0.001540157 46 1 -0.000389739 0.001578448 0.000294006 47 6 0.000283650 0.001110019 0.001212185 48 1 0.001660177 -0.000580302 0.000150606 49 1 -0.000407273 0.000300776 -0.001877495 50 1 -0.001175343 -0.001412667 0.001446241 51 6 -0.000537960 -0.000100397 -0.001679331 52 1 0.000859400 0.001604740 -0.000365724 53 6 -0.000959039 0.000096856 -0.000347390 54 1 0.000342172 -0.001004091 0.001265073 55 1 0.000625946 0.001588809 0.000527660 56 1 0.000798223 -0.000908299 -0.001870679 57 6 -0.000241914 -0.001159819 -0.000694987 58 1 -0.001541281 0.000455909 -0.000487007 59 1 0.000794639 0.001539466 0.000397726 60 1 -0.000019272 -0.001371517 0.001393793 61 15 -0.000323019 0.001075342 -0.001529927 62 6 -0.000776068 0.000467350 0.000352510 63 6 0.000240912 0.000306440 0.001189841 64 6 -0.000425484 0.001132693 -0.000676121 65 1 -0.000290374 0.000983136 0.000025256 66 6 -0.000529737 0.000323234 -0.001314411 67 1 -0.000203889 0.000157287 -0.001136597 68 6 0.000075594 -0.001206569 -0.000618803 69 1 -0.000059655 -0.001344561 -0.000508642 70 6 0.000058558 -0.001061706 0.000804527 71 6 0.000942822 -0.000964062 0.000468283 72 1 -0.000187225 0.000532338 0.001689114 73 6 0.000537781 -0.000389154 -0.000234649 74 1 -0.000832384 0.000679038 -0.001388549 75 1 0.000251642 0.001400844 0.001147237 76 1 -0.000784212 -0.001502075 0.000867841 77 6 -0.000496326 -0.000837938 -0.000395385 78 1 0.001648020 -0.000525580 -0.000297046 79 1 0.000103792 0.001204373 0.001239657 80 1 -0.000722636 0.000721931 -0.001830250 81 6 -0.000535601 0.000446726 0.000034745 82 1 0.000856122 -0.001062691 0.001859766 83 6 0.000808227 0.001448121 -0.000184145 84 1 -0.002245139 0.000821483 0.000899861 85 1 0.000644009 -0.001436760 0.000841252 86 1 -0.000329179 -0.000109217 -0.002010072 87 6 -0.000690780 0.000404942 0.000086625 88 1 0.000077713 -0.000112277 -0.001676308 89 1 0.000338916 -0.001589619 0.000665590 90 1 0.001317537 0.001127742 0.000841331 91 6 0.001196143 0.000756281 0.000266139 92 6 0.001207186 0.001081692 -0.000408110 93 6 0.000557363 0.000764833 0.000888788 94 1 0.000268306 0.000946666 0.000785183 95 6 -0.001259807 0.000409809 0.000667317 96 1 -0.000940325 0.000383626 0.000601442 97 6 -0.001203040 -0.000549481 -0.000285597 98 1 -0.001155412 -0.000892598 -0.000460944 99 6 0.000281812 -0.000750104 -0.001238555 100 6 -0.000802244 0.000063813 -0.000832283 101 1 0.001238000 0.000318577 -0.000185766 102 6 -0.000732504 -0.001069134 0.000570107 103 1 -0.000260145 0.000077348 -0.002000570 104 1 0.001673582 0.000287270 0.000608091 105 1 -0.001300424 0.001086152 0.000830941 106 6 -0.000310271 -0.000066266 -0.001516347 107 1 0.002201160 0.000116095 0.000313350 108 1 -0.000323287 -0.001677177 0.000913875 109 1 -0.001297018 0.000766329 0.001163578 110 6 0.000499349 -0.000420440 0.000604553 111 1 0.000085563 -0.000709605 -0.001173940 112 6 0.000816599 -0.000929594 0.000679858 113 1 -0.001459955 0.000610714 0.000093186 114 1 0.000260181 -0.001788039 -0.001119899 115 1 0.001717451 0.001615149 -0.000674680 116 6 0.000124033 0.001459941 0.000300389 117 1 0.000980119 -0.000546563 0.001540342 118 1 -0.000133174 -0.001229326 -0.001300970 119 1 -0.001740606 0.000592211 0.000752338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817994 RMS 0.000976046 Leave Link 716 at Tue Oct 8 17:28:59 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018199258 RMS 0.001708647 Search for a local minimum. Step number 18 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17086D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 DE= 2.53D-03 DEPred=-4.44D-04 R=-5.71D+00 Trust test=-5.71D+00 RLast= 6.58D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94866. Iteration 1 RMS(Cart)= 0.23769913 RMS(Int)= 0.00374385 Iteration 2 RMS(Cart)= 0.01318914 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00003539 RMS(Int)= 0.00000239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 ITry= 1 IFail=0 DXMaxC= 8.68D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88356 0.00095 0.02274 0.00000 0.02274 4.90630 R2 4.62394 0.00199 0.01849 0.00000 0.01849 4.64244 R3 3.53704 0.00531 0.01736 0.00000 0.01736 3.55439 R4 3.53505 0.00122 0.00625 0.00000 0.00625 3.54130 R5 2.69146 0.00126 0.00112 0.00000 0.00112 2.69258 R6 2.67831 0.00924 0.00794 0.00000 0.00794 2.68626 R7 2.64204 0.00111 0.00389 0.00000 0.00389 2.64593 R8 2.88172 0.00097 -0.00010 0.00000 -0.00010 2.88162 R9 2.05165 0.00133 0.00325 0.00000 0.00325 2.05490 R10 2.62947 0.00070 0.00320 0.00000 0.00320 2.63267 R11 2.05480 0.00118 0.00313 0.00000 0.00313 2.05793 R12 2.62417 0.00173 0.00402 0.00000 0.00402 2.62819 R13 2.05435 0.00126 0.00303 0.00000 0.00303 2.05739 R14 2.64519 0.00278 0.00553 0.00000 0.00553 2.65072 R15 2.88022 0.00002 0.00208 0.00000 0.00208 2.88231 R16 2.06621 0.00282 0.00500 0.00000 0.00500 2.07121 R17 2.91073 0.00147 0.00377 0.00000 0.00377 2.91450 R18 2.90239 0.00100 0.00478 0.00000 0.00478 2.90717 R19 2.07129 0.00169 0.00489 0.00000 0.00489 2.07617 R20 2.07024 0.00196 0.00554 0.00000 0.00554 2.07577 R21 2.07120 0.00192 0.00481 0.00000 0.00481 2.07601 R22 2.06864 0.00184 0.00547 0.00000 0.00547 2.07411 R23 2.07052 0.00159 0.00506 0.00000 0.00506 2.07558 R24 2.07075 0.00177 0.00511 0.00000 0.00511 2.07586 R25 2.05567 -0.00167 0.00324 0.00000 0.00324 2.05891 R26 2.90941 0.00055 0.00230 0.00000 0.00230 2.91171 R27 2.91162 0.00068 0.00332 0.00000 0.00332 2.91494 R28 2.07141 0.00187 0.00518 0.00000 0.00518 2.07659 R29 2.07108 0.00161 0.00490 0.00000 0.00490 2.07598 R30 2.06493 0.00057 0.00413 0.00000 0.00413 2.06906 R31 2.07004 0.00180 0.00503 0.00000 0.00503 2.07507 R32 2.07102 0.00178 0.00567 0.00000 0.00567 2.07669 R33 2.06917 0.00207 0.00493 0.00000 0.00493 2.07410 R34 2.68328 0.00443 0.00280 0.00000 0.00280 2.68607 R35 2.69415 -0.00083 -0.00030 0.00000 -0.00030 2.69385 R36 2.64613 0.00105 0.00357 0.00000 0.00357 2.64969 R37 2.87486 -0.00033 -0.00281 0.00000 -0.00281 2.87205 R38 2.05054 0.00188 0.00452 0.00000 0.00452 2.05506 R39 2.62529 0.00237 0.00346 0.00000 0.00346 2.62874 R40 2.05442 0.00115 0.00312 0.00000 0.00312 2.05754 R41 2.62238 0.00256 0.00562 0.00000 0.00562 2.62800 R42 2.05352 0.00137 0.00324 0.00000 0.00324 2.05676 R43 2.64280 0.00212 0.00436 0.00000 0.00436 2.64716 R44 2.88866 -0.00005 -0.00073 0.00000 -0.00073 2.88793 R45 2.07705 0.00107 0.00339 0.00000 0.00339 2.08044 R46 2.89894 0.00150 0.00345 0.00000 0.00345 2.90239 R47 2.90470 0.00026 0.00361 0.00000 0.00361 2.90831 R48 2.07107 0.00195 0.00474 0.00000 0.00474 2.07581 R49 2.06858 0.00154 0.00319 0.00000 0.00319 2.07177 R50 2.06473 0.00161 0.00673 0.00000 0.00673 2.07145 R51 2.06795 0.00175 0.00526 0.00000 0.00526 2.07321 R52 2.06934 0.00192 0.00562 0.00000 0.00562 2.07496 R53 2.06868 0.00225 0.00573 0.00000 0.00573 2.07442 R54 2.06360 0.00136 0.00147 0.00000 0.00147 2.06506 R55 2.90819 0.00070 0.00344 0.00000 0.00344 2.91163 R56 2.91066 0.00077 0.00321 0.00000 0.00321 2.91387 R57 2.07195 0.00162 0.00503 0.00000 0.00503 2.07698 R58 2.07105 0.00177 0.00513 0.00000 0.00513 2.07618 R59 2.06376 0.00217 0.00598 0.00000 0.00598 2.06974 R60 2.06886 0.00167 0.00552 0.00000 0.00552 2.07438 R61 2.07076 0.00177 0.00559 0.00000 0.00559 2.07635 R62 2.07008 0.00194 0.00510 0.00000 0.00510 2.07518 R63 3.48811 -0.00043 -0.00381 0.00000 -0.00381 3.48430 R64 3.49155 0.00030 0.00420 0.00000 0.00420 3.49575 R65 2.68783 0.00053 -0.00030 0.00000 -0.00030 2.68753 R66 2.68911 0.00057 0.00209 0.00000 0.00209 2.69120 R67 2.64008 0.00246 0.00441 0.00000 0.00441 2.64449 R68 2.87511 0.00106 0.00129 0.00000 0.00129 2.87640 R69 2.05412 0.00096 0.00273 0.00000 0.00273 2.05685 R70 2.62636 0.00277 0.00523 0.00000 0.00523 2.63159 R71 2.05470 0.00116 0.00306 0.00000 0.00306 2.05776 R72 2.62432 0.00284 0.00536 0.00000 0.00536 2.62968 R73 2.05311 0.00136 0.00321 0.00000 0.00321 2.05632 R74 2.64452 0.00196 0.00455 0.00000 0.00455 2.64908 R75 2.88442 0.00042 0.00009 0.00000 0.00009 2.88450 R76 2.06445 0.00122 0.00380 0.00000 0.00380 2.06825 R77 2.90601 0.00092 0.00512 0.00000 0.00512 2.91113 R78 2.90668 0.00121 0.00367 0.00000 0.00367 2.91035 R79 2.07196 0.00173 0.00501 0.00000 0.00501 2.07696 R80 2.07004 0.00182 0.00548 0.00000 0.00548 2.07552 R81 2.06401 0.00188 0.00552 0.00000 0.00552 2.06953 R82 2.06905 0.00175 0.00513 0.00000 0.00513 2.07417 R83 2.07091 0.00173 0.00529 0.00000 0.00529 2.07620 R84 2.06945 0.00209 0.00582 0.00000 0.00582 2.07527 R85 2.06549 0.00195 0.00313 0.00000 0.00313 2.06862 R86 2.91229 0.00043 0.00254 0.00000 0.00254 2.91483 R87 2.90974 0.00099 0.00271 0.00000 0.00271 2.91245 R88 2.06408 0.00254 0.00660 0.00000 0.00660 2.07067 R89 2.07071 0.00174 0.00517 0.00000 0.00517 2.07588 R90 2.06849 0.00204 0.00626 0.00000 0.00626 2.07475 R91 2.07137 0.00167 0.00445 0.00000 0.00445 2.07582 R92 2.07203 0.00174 0.00559 0.00000 0.00559 2.07762 R93 2.06772 0.00188 0.00624 0.00000 0.00624 2.07395 R94 2.68881 0.00123 0.00098 0.00000 0.00098 2.68978 R95 2.68904 0.00078 0.00306 0.00000 0.00306 2.69211 R96 2.64500 0.00237 0.00342 0.00000 0.00342 2.64842 R97 2.88810 -0.00002 -0.00287 0.00000 -0.00287 2.88523 R98 2.05241 0.00125 0.00352 0.00000 0.00352 2.05592 R99 2.62235 0.00329 0.00566 0.00000 0.00566 2.62801 R100 2.05443 0.00118 0.00310 0.00000 0.00310 2.05754 R101 2.62344 0.00286 0.00544 0.00000 0.00544 2.62887 R102 2.05274 0.00147 0.00325 0.00000 0.00325 2.05599 R103 2.64166 0.00205 0.00487 0.00000 0.00487 2.64654 R104 2.87929 0.00099 0.00026 0.00000 0.00026 2.87955 R105 2.06528 0.00084 0.00368 0.00000 0.00368 2.06895 R106 2.91504 0.00031 0.00194 0.00000 0.00194 2.91697 R107 2.91312 0.00101 0.00260 0.00000 0.00260 2.91572 R108 2.06307 0.00199 0.00687 0.00000 0.00687 2.06995 R109 2.06950 0.00177 0.00560 0.00000 0.00560 2.07510 R110 2.07068 0.00189 0.00502 0.00000 0.00502 2.07569 R111 2.06818 0.00204 0.00500 0.00000 0.00500 2.07318 R112 2.06392 0.00185 0.00646 0.00000 0.00646 2.07038 R113 2.06939 0.00189 0.00591 0.00000 0.00591 2.07531 R114 2.06054 0.00068 0.00367 0.00000 0.00367 2.06421 R115 2.91147 -0.00003 0.00220 0.00000 0.00220 2.91367 R116 2.91325 0.00069 0.00255 0.00000 0.00255 2.91581 R117 2.07131 0.00154 0.00530 0.00000 0.00530 2.07661 R118 2.06955 0.00200 0.00579 0.00000 0.00579 2.07533 R119 2.06224 0.00236 0.00463 0.00000 0.00463 2.06687 R120 2.06513 0.00190 0.00432 0.00000 0.00432 2.06945 R121 2.07087 0.00179 0.00514 0.00000 0.00514 2.07601 R122 2.06944 0.00196 0.00523 0.00000 0.00523 2.07468 A1 1.68569 0.00206 -0.00238 0.00000 -0.00238 1.68331 A2 1.62517 -0.00096 -0.00111 0.00000 -0.00110 1.62407 A3 2.08884 0.00252 -0.01461 0.00000 -0.01461 2.07423 A4 1.78806 0.00913 -0.01304 0.00000 -0.01303 1.77503 A5 2.05537 -0.01504 -0.00494 0.00000 -0.00494 2.05043 A6 2.14270 0.01820 0.00848 0.00000 0.00848 2.15118 A7 2.08499 -0.00315 -0.00357 0.00000 -0.00357 2.08142 A8 2.07967 0.00340 0.00471 0.00000 0.00471 2.08438 A9 2.12426 -0.00257 -0.00360 0.00000 -0.00360 2.12066 A10 2.07897 -0.00083 -0.00127 0.00000 -0.00127 2.07770 A11 2.08734 -0.00021 -0.00105 0.00000 -0.00105 2.08629 A12 2.11647 -0.00033 -0.00131 0.00000 -0.00131 2.11516 A13 2.07930 0.00053 0.00236 0.00000 0.00236 2.08166 A14 2.09833 0.00016 0.00044 0.00000 0.00044 2.09877 A15 2.08521 -0.00039 -0.00086 0.00000 -0.00086 2.08435 A16 2.09961 0.00022 0.00042 0.00000 0.00042 2.10002 A17 2.08704 -0.00063 0.00049 0.00000 0.00049 2.08753 A18 2.11898 0.00190 0.00132 0.00000 0.00132 2.12030 A19 2.07714 -0.00128 -0.00183 0.00000 -0.00183 2.07530 A20 2.07966 -0.00145 -0.00026 0.00000 -0.00026 2.07940 A21 2.15170 0.01144 0.01314 0.00000 0.01314 2.16484 A22 2.05175 -0.00999 -0.01283 0.00000 -0.01283 2.03892 A23 1.85857 0.00095 0.01355 0.00000 0.01355 1.87211 A24 1.92805 -0.00090 -0.00588 0.00000 -0.00588 1.92217 A25 2.00323 -0.00047 -0.00260 0.00000 -0.00260 2.00063 A26 1.85935 -0.00006 0.00290 0.00000 0.00289 1.86225 A27 1.87387 -0.00027 -0.00375 0.00000 -0.00375 1.87012 A28 1.93277 0.00080 -0.00302 0.00000 -0.00302 1.92975 A29 1.92990 0.00005 -0.00184 0.00000 -0.00184 1.92806 A30 1.92969 0.00029 -0.00018 0.00000 -0.00018 1.92952 A31 1.93734 -0.00013 -0.00049 0.00000 -0.00049 1.93685 A32 1.89540 -0.00014 0.00003 0.00000 0.00003 1.89543 A33 1.88687 -0.00008 0.00038 0.00000 0.00038 1.88725 A34 1.88315 0.00000 0.00220 0.00000 0.00220 1.88535 A35 1.93984 0.00000 -0.00001 0.00000 -0.00001 1.93982 A36 1.91109 -0.00018 -0.00193 0.00000 -0.00193 1.90916 A37 1.95286 0.00001 0.00120 0.00000 0.00120 1.95406 A38 1.89465 0.00008 -0.00003 0.00000 -0.00003 1.89462 A39 1.88994 -0.00005 -0.00001 0.00000 -0.00001 1.88993 A40 1.87339 0.00014 0.00081 0.00000 0.00081 1.87420 A41 1.87953 0.00081 0.01319 0.00000 0.01319 1.89272 A42 1.94885 0.00022 -0.00287 0.00000 -0.00286 1.94598 A43 1.95110 -0.00065 -0.00088 0.00000 -0.00088 1.95022 A44 1.86906 0.00080 -0.00147 0.00000 -0.00147 1.86759 A45 1.86977 -0.00054 -0.00337 0.00000 -0.00337 1.86640 A46 1.94074 -0.00056 -0.00407 0.00000 -0.00407 1.93666 A47 1.92590 -0.00007 0.00143 0.00000 0.00143 1.92734 A48 1.92436 -0.00013 -0.00153 0.00000 -0.00153 1.92283 A49 1.93611 0.00021 -0.00203 0.00000 -0.00203 1.93408 A50 1.88897 -0.00001 0.00030 0.00000 0.00030 1.88927 A51 1.89714 -0.00011 0.00136 0.00000 0.00136 1.89849 A52 1.89023 0.00011 0.00054 0.00000 0.00054 1.89077 A53 1.93638 -0.00015 0.00151 0.00000 0.00151 1.93789 A54 1.91956 -0.00037 -0.00225 0.00000 -0.00225 1.91731 A55 1.94041 0.00051 0.00251 0.00000 0.00251 1.94291 A56 1.89529 0.00017 -0.00193 0.00000 -0.00193 1.89336 A57 1.88636 -0.00013 0.00031 0.00000 0.00031 1.88668 A58 1.88435 -0.00002 -0.00026 0.00000 -0.00026 1.88409 A59 2.19187 0.00602 0.00463 0.00000 0.00463 2.19650 A60 2.01383 -0.00521 -0.00265 0.00000 -0.00264 2.01119 A61 2.07739 -0.00082 -0.00227 0.00000 -0.00227 2.07512 A62 2.08236 0.00012 0.00232 0.00000 0.00232 2.08468 A63 2.13715 0.00514 0.01445 0.00000 0.01445 2.15160 A64 2.06329 -0.00529 -0.01670 0.00000 -0.01670 2.04658 A65 2.08521 -0.00092 -0.00579 0.00000 -0.00579 2.07942 A66 2.12178 0.00019 -0.00037 0.00000 -0.00037 2.12141 A67 2.07615 0.00073 0.00616 0.00000 0.00616 2.08230 A68 2.10005 0.00015 0.00080 0.00000 0.00080 2.10085 A69 2.08023 -0.00046 -0.00159 0.00000 -0.00159 2.07864 A70 2.10290 0.00031 0.00077 0.00000 0.00077 2.10367 A71 2.08718 0.00047 0.00248 0.00000 0.00248 2.08966 A72 2.12175 -0.00039 -0.00064 0.00000 -0.00064 2.12110 A73 2.07425 -0.00009 -0.00187 0.00000 -0.00187 2.07238 A74 2.08188 0.00133 0.00238 0.00000 0.00238 2.08425 A75 2.16328 -0.00193 -0.00143 0.00000 -0.00142 2.16185 A76 2.03803 0.00061 -0.00095 0.00000 -0.00095 2.03708 A77 1.85260 0.00164 0.01814 0.00000 0.01814 1.87074 A78 1.92762 -0.00049 0.00368 0.00000 0.00368 1.93130 A79 2.01416 -0.00143 -0.01243 0.00000 -0.01243 2.00173 A80 1.87747 -0.00074 -0.01147 0.00000 -0.01146 1.86600 A81 1.84782 -0.00019 -0.00416 0.00000 -0.00416 1.84366 A82 1.93562 0.00126 0.00616 0.00000 0.00616 1.94178 A83 1.91165 -0.00027 0.00410 0.00000 0.00410 1.91575 A84 1.93687 -0.00010 -0.00300 0.00000 -0.00300 1.93387 A85 1.94157 0.00050 -0.00142 0.00000 -0.00142 1.94015 A86 1.89439 0.00031 -0.00195 0.00000 -0.00195 1.89245 A87 1.89149 -0.00013 0.00216 0.00000 0.00216 1.89365 A88 1.88663 -0.00032 0.00013 0.00000 0.00013 1.88676 A89 1.94281 -0.00010 -0.00460 0.00000 -0.00460 1.93821 A90 1.91142 -0.00043 -0.00270 0.00000 -0.00270 1.90872 A91 1.94511 0.00010 0.00569 0.00000 0.00569 1.95081 A92 1.89699 0.00017 0.00001 0.00000 0.00001 1.89701 A93 1.89217 -0.00007 -0.00147 0.00000 -0.00147 1.89070 A94 1.87342 0.00035 0.00323 0.00000 0.00323 1.87665 A95 1.87762 0.00097 0.01388 0.00000 0.01388 1.89151 A96 1.94729 -0.00028 -0.00234 0.00000 -0.00234 1.94495 A97 1.95312 -0.00117 -0.00458 0.00000 -0.00458 1.94855 A98 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-3.11009 D166 0.01949 0.00026 0.00139 0.00000 0.00139 0.02088 D167 0.02337 -0.00012 -0.00078 0.00000 -0.00078 0.02259 D168 -3.12486 0.00000 -0.00476 0.00000 -0.00476 -3.12963 D169 3.13675 -0.00004 -0.00203 0.00000 -0.00203 3.13472 D170 -0.01386 0.00045 0.01103 0.00000 0.01103 -0.00284 D171 -0.00199 0.00022 0.00433 0.00000 0.00433 0.00233 D172 3.13058 0.00072 0.01738 0.00000 0.01738 -3.13522 D173 3.12989 -0.00002 -0.00422 0.00000 -0.00422 3.12567 D174 -0.02498 -0.00005 -0.00256 0.00000 -0.00256 -0.02754 D175 -0.00538 -0.00013 -0.00040 0.00000 -0.00040 -0.00578 D176 3.12294 -0.00016 0.00127 0.00000 0.00127 3.12421 D177 0.18043 -0.00020 -0.00877 0.00000 -0.00877 0.17166 D178 -1.88039 0.00023 -0.00143 0.00000 -0.00143 -1.88181 D179 2.21038 0.00006 0.00234 0.00000 0.00234 2.21272 D180 -2.96771 -0.00008 -0.01273 0.00000 -0.01273 -2.98044 D181 1.25465 0.00035 -0.00538 0.00000 -0.00538 1.24927 D182 -0.93777 0.00018 -0.00161 0.00000 -0.00161 -0.93938 D183 -3.13487 0.00004 0.00305 0.00000 0.00305 -3.13181 D184 0.00463 0.00013 0.00233 0.00000 0.00233 0.00695 D185 -0.00663 0.00000 0.00471 0.00000 0.00471 -0.00192 D186 3.13287 0.00009 0.00398 0.00000 0.00398 3.13685 D187 -3.13161 -0.00030 -0.00553 0.00000 -0.00553 -3.13714 D188 0.01776 -0.00003 0.00138 0.00000 0.00138 0.01914 D189 0.00789 -0.00021 -0.00625 0.00000 -0.00625 0.00163 D190 -3.12593 0.00006 0.00065 0.00000 0.00065 -3.12527 D191 -0.01881 -0.00015 -0.00467 0.00000 -0.00467 -0.02348 D192 3.13118 -0.00061 -0.01682 0.00000 -0.01682 3.11436 D193 3.13055 0.00011 0.00218 0.00000 0.00218 3.13273 D194 -0.00265 -0.00034 -0.00996 0.00000 -0.00996 -0.01261 D195 0.15235 -0.00007 0.00283 0.00000 0.00283 0.15518 D196 2.21161 -0.00041 0.00142 0.00000 0.00143 2.21304 D197 -1.90493 0.00026 0.00436 0.00000 0.00436 -1.90057 D198 -2.99812 0.00041 0.01568 0.00000 0.01568 -2.98244 D199 -0.93886 0.00007 0.01428 0.00000 0.01428 -0.92458 D200 1.22778 0.00074 0.01721 0.00000 0.01721 1.24500 D201 -1.06602 0.00026 -0.01517 0.00000 -0.01517 -1.08119 D202 3.13219 0.00024 -0.01625 0.00000 -0.01625 3.11594 D203 1.03284 0.00039 -0.01106 0.00000 -0.01106 1.02178 D204 -3.10818 -0.00021 -0.02093 0.00000 -0.02093 -3.12912 D205 1.09002 -0.00023 -0.02201 0.00000 -0.02201 1.06801 D206 -1.00933 -0.00008 -0.01682 0.00000 -0.01682 -1.02615 D207 1.13902 -0.00038 -0.02120 0.00000 -0.02120 1.11782 D208 -0.94596 -0.00040 -0.02228 0.00000 -0.02228 -0.96824 D209 -3.04531 -0.00025 -0.01709 0.00000 -0.01709 -3.06240 D210 -0.95242 -0.00027 -0.00624 0.00000 -0.00624 -0.95866 D211 -3.04816 -0.00016 -0.00551 0.00000 -0.00551 -3.05367 D212 1.15322 -0.00021 -0.00591 0.00000 -0.00591 1.14732 D213 1.07962 0.00026 0.00787 0.00000 0.00787 1.08749 D214 -1.01612 0.00037 0.00860 0.00000 0.00860 -1.00752 D215 -3.09792 0.00032 0.00820 0.00000 0.00820 -3.08971 D216 3.13651 -0.00022 -0.00199 0.00000 -0.00198 3.13453 D217 1.04077 -0.00011 -0.00125 0.00000 -0.00125 1.03952 D218 -1.04103 -0.00016 -0.00165 0.00000 -0.00165 -1.04268 D219 -1.00810 0.00013 0.04884 0.00000 0.04884 -0.95926 D220 -3.10485 0.00017 0.05171 0.00000 0.05171 -3.05314 D221 1.09890 0.00011 0.05064 0.00000 0.05064 1.14954 D222 1.05349 0.00027 0.05421 0.00000 0.05421 1.10770 D223 -1.04326 0.00031 0.05708 0.00000 0.05708 -0.98618 D224 -3.12270 0.00025 0.05601 0.00000 0.05601 -3.06669 D225 3.10289 -0.00015 0.04313 0.00000 0.04313 -3.13717 D226 1.00614 -0.00011 0.04599 0.00000 0.04599 1.05214 D227 -1.07329 -0.00018 0.04492 0.00000 0.04492 -1.02837 D228 -1.14678 0.00073 0.03590 0.00000 0.03590 -1.11087 D229 3.04988 0.00064 0.03315 0.00000 0.03315 3.08303 D230 0.94269 0.00092 0.03993 0.00000 0.03993 0.98263 D231 3.08812 -0.00013 0.02655 0.00000 0.02655 3.11467 D232 1.00159 -0.00023 0.02380 0.00000 0.02380 1.02539 D233 -1.10560 0.00006 0.03058 0.00000 0.03058 -1.07502 D234 1.05033 -0.00043 0.03376 0.00000 0.03376 1.08408 D235 -1.03620 -0.00053 0.03100 0.00000 0.03100 -1.00520 D236 3.13979 -0.00024 0.03779 0.00000 0.03779 -3.10560 D237 2.99029 -0.00045 -0.00264 0.00000 -0.00264 2.98765 D238 -0.13120 -0.00042 -0.01301 0.00000 -0.01302 -0.14421 D239 -0.06720 -0.00006 0.00821 0.00000 0.00821 -0.05899 D240 3.09450 -0.00003 -0.00217 0.00000 -0.00217 3.09234 D241 -2.99143 0.00048 0.01075 0.00000 0.01075 -2.98068 D242 0.13582 0.00134 0.01736 0.00000 0.01736 0.15319 D243 0.06726 0.00043 -0.00060 0.00000 -0.00060 0.06666 D244 -3.08867 0.00129 0.00601 0.00000 0.00601 -3.08266 D245 -3.11271 -0.00004 -0.00970 0.00000 -0.00970 -3.12240 D246 0.02049 -0.00027 -0.00912 0.00000 -0.00912 0.01136 D247 0.01046 -0.00007 -0.00021 0.00000 -0.00021 0.01024 D248 -3.13954 -0.00031 0.00036 0.00000 0.00036 -3.13917 D249 -0.09230 0.00030 0.03844 0.00000 0.03844 -0.05385 D250 1.99371 0.00019 0.03483 0.00000 0.03483 2.02854 D251 -2.14904 0.00062 0.03425 0.00000 0.03425 -2.11479 D252 3.06903 0.00034 0.02826 0.00000 0.02825 3.09728 D253 -1.12814 0.00024 0.02464 0.00000 0.02464 -1.10351 D254 1.01228 0.00067 0.02406 0.00000 0.02406 1.03635 D255 -3.12590 0.00003 -0.00079 0.00000 -0.00079 -3.12670 D256 0.02655 0.00021 0.00207 0.00000 0.00207 0.02862 D257 0.00723 -0.00021 -0.00023 0.00000 -0.00023 0.00700 D258 -3.12350 -0.00003 0.00263 0.00000 0.00263 -3.12087 D259 3.11889 -0.00047 -0.00241 0.00000 -0.00241 3.11647 D260 -0.02669 0.00016 0.00605 0.00000 0.00605 -0.02064 D261 -0.01185 -0.00029 0.00045 0.00000 0.00045 -0.01139 D262 3.12576 0.00033 0.00891 0.00000 0.00891 3.13467 D263 -0.02019 -0.00044 -0.00667 0.00000 -0.00667 -0.02687 D264 3.13473 -0.00122 -0.01281 0.00000 -0.01281 3.12192 D265 3.11745 0.00018 0.00171 0.00000 0.00171 3.11916 D266 -0.01081 -0.00060 -0.00443 0.00000 -0.00443 -0.01524 D267 0.11237 0.00026 0.04513 0.00000 0.04513 0.15751 D268 -1.96817 0.00116 0.04915 0.00000 0.04915 -1.91902 D269 2.15619 0.00017 0.05305 0.00000 0.05305 2.20924 D270 -3.04328 0.00110 0.05161 0.00000 0.05161 -2.99168 D271 1.15936 0.00200 0.05563 0.00000 0.05563 1.21498 D272 -0.99947 0.00101 0.05953 0.00000 0.05953 -0.93994 D273 -1.02838 -0.00004 0.01898 0.00000 0.01898 -1.00940 D274 -3.13190 0.00008 0.02085 0.00000 0.02085 -3.11106 D275 1.07477 0.00002 0.01921 0.00000 0.01921 1.09398 D276 1.05962 0.00010 0.02073 0.00000 0.02073 1.08035 D277 -1.04390 0.00022 0.02259 0.00000 0.02259 -1.02131 D278 -3.12042 0.00016 0.02096 0.00000 0.02096 -3.09946 D279 3.10106 -0.00014 0.02163 0.00000 0.02163 3.12269 D280 0.99754 -0.00002 0.02349 0.00000 0.02349 1.02103 D281 -1.07898 -0.00008 0.02186 0.00000 0.02186 -1.05712 D282 -3.11937 -0.00037 -0.01769 0.00000 -0.01769 -3.13706 D283 1.07525 -0.00015 -0.01641 0.00000 -0.01641 1.05884 D284 -1.04039 -0.00011 -0.01771 0.00000 -0.01771 -1.05810 D285 1.09536 -0.00049 -0.02438 0.00000 -0.02438 1.07097 D286 -0.99321 -0.00027 -0.02310 0.00000 -0.02310 -1.01631 D287 -3.10885 -0.00023 -0.02440 0.00000 -0.02440 -3.13326 D288 -0.95608 -0.00044 -0.02219 0.00000 -0.02219 -0.97827 D289 -3.04465 -0.00021 -0.02091 0.00000 -0.02091 -3.06556 D290 1.12289 -0.00018 -0.02222 0.00000 -0.02222 1.10068 D291 -1.04368 0.00047 -0.05309 0.00000 -0.05309 -1.09677 D292 -3.11880 0.00015 -0.05559 0.00000 -0.05559 3.10880 D293 1.05675 0.00064 -0.05177 0.00000 -0.05176 1.00499 D294 -3.11228 -0.00011 -0.05464 0.00000 -0.05464 3.11626 D295 1.09578 -0.00042 -0.05714 0.00000 -0.05714 1.03865 D296 -1.01185 0.00007 -0.05331 0.00000 -0.05331 -1.06517 D297 1.13491 -0.00053 -0.05711 0.00000 -0.05711 1.07780 D298 -0.94021 -0.00084 -0.05960 0.00000 -0.05960 -0.99981 D299 -3.04785 -0.00035 -0.05578 0.00000 -0.05578 -3.10363 D300 -0.91431 0.00034 0.01013 0.00000 0.01013 -0.90418 D301 -3.01220 0.00034 0.00965 0.00000 0.00965 -3.00255 D302 1.19515 0.00024 0.01013 0.00000 0.01013 1.20528 D303 1.14093 0.00028 0.01572 0.00000 0.01572 1.15665 D304 -0.95695 0.00028 0.01524 0.00000 0.01524 -0.94172 D305 -3.03279 0.00018 0.01572 0.00000 0.01572 -3.01707 D306 -3.08205 -0.00083 0.01010 0.00000 0.01010 -3.07195 D307 1.10325 -0.00083 0.00962 0.00000 0.00962 1.11287 D308 -0.97259 -0.00093 0.01010 0.00000 0.01010 -0.96249 Item Value Threshold Converged? Maximum Force 0.018199 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.867975 0.001800 NO RMS Displacement 0.243577 0.001200 NO Predicted change in Energy=-5.706982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 17:29:01 2013, MaxMem= 2147483648 cpu: 12.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.35D-02 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 50 0 0.104916 -0.572020 -1.498006 2 15 0 1.861085 0.372587 0.164637 3 6 0 3.211223 0.439725 -1.143193 4 6 0 3.623516 1.725855 -1.597152 5 6 0 4.667716 1.825870 -2.524571 6 1 0 4.985797 2.806679 -2.869961 7 6 0 5.319208 0.691042 -3.002675 8 1 0 6.142821 0.787742 -3.708545 9 6 0 4.901129 -0.566071 -2.579431 10 1 0 5.396672 -1.455645 -2.964672 11 6 0 3.842109 -0.718973 -1.672418 12 6 0 2.925755 2.997961 -1.127945 13 1 0 2.532187 2.801709 -0.124010 14 6 0 1.711022 3.300296 -2.028871 15 1 0 2.032306 3.454048 -3.068195 16 1 0 1.191701 4.205157 -1.685178 17 1 0 0.992750 2.469219 -2.012459 18 6 0 3.841109 4.230000 -1.023515 19 1 0 4.739485 4.006906 -0.433756 20 1 0 3.296229 5.048603 -0.534258 21 1 0 4.158185 4.591085 -2.011329 22 6 0 3.435133 -2.147040 -1.324012 23 1 0 2.543127 -2.108663 -0.699571 24 6 0 4.527639 -2.861787 -0.505688 25 1 0 5.457939 -2.931502 -1.086403 26 1 0 4.204372 -3.880198 -0.250387 27 1 0 4.732561 -2.322113 0.424670 28 6 0 3.067947 -2.959678 -2.582645 29 1 0 2.283682 -2.455254 -3.162527 30 1 0 2.700899 -3.953659 -2.291199 31 1 0 3.938865 -3.098854 -3.235933 32 6 0 2.617500 -0.781140 1.432914 33 6 0 2.099165 -2.046483 1.821033 34 6 0 2.772915 -2.798249 2.794148 35 1 0 2.369749 -3.763810 3.090429 36 6 0 3.950386 -2.343572 3.378877 37 1 0 4.467454 -2.951222 4.119750 38 6 0 4.451321 -1.099350 3.011506 39 1 0 5.366715 -0.729407 3.469531 40 6 0 3.797865 -0.296020 2.068140 41 6 0 0.813535 -2.629382 1.257782 42 1 0 0.643572 -2.156233 0.278361 43 6 0 -0.383622 -2.260051 2.146227 44 1 0 -0.240354 -2.674107 3.153536 45 1 0 -1.314619 -2.666276 1.733706 46 1 0 -0.493948 -1.172646 2.229643 47 6 0 0.859601 -4.143263 0.984652 48 1 0 1.742262 -4.409761 0.390085 49 1 0 -0.040634 -4.440804 0.430849 50 1 0 0.882150 -4.724481 1.915617 51 6 0 4.416825 1.072102 1.784235 52 1 0 3.741221 1.626409 1.128123 53 6 0 5.767742 0.938711 1.055398 54 1 0 6.489754 0.393070 1.679077 55 1 0 6.182355 1.933691 0.842836 56 1 0 5.648358 0.404348 0.106822 57 6 0 4.555886 1.911341 3.070301 58 1 0 3.586157 2.017389 3.573651 59 1 0 4.932730 2.913138 2.821998 60 1 0 5.259663 1.451706 3.776944 61 15 0 -1.879185 0.189625 -0.265741 62 6 0 -3.447154 -0.320397 -1.090966 63 6 0 -4.375544 0.687964 -1.470304 64 6 0 -5.587216 0.315486 -2.063125 65 1 0 -6.300814 1.090049 -2.337948 66 6 0 -5.884548 -1.021084 -2.316990 67 1 0 -6.827858 -1.294546 -2.787233 68 6 0 -4.964879 -2.005409 -1.968023 69 1 0 -5.196119 -3.049254 -2.170512 70 6 0 -3.750214 -1.688701 -1.343992 71 6 0 -4.112733 2.170283 -1.245512 72 1 0 -3.068062 2.271067 -0.935079 73 6 0 -4.995399 2.730717 -0.114157 74 1 0 -6.058694 2.638719 -0.376686 75 1 0 -4.771372 3.793526 0.048782 76 1 0 -4.818885 2.193246 0.823565 77 6 0 -4.273449 2.993791 -2.536980 78 1 0 -3.637597 2.595495 -3.338098 79 1 0 -3.988185 4.038104 -2.349554 80 1 0 -5.313593 2.988427 -2.889240 81 6 0 -2.835076 -2.853007 -0.974058 82 1 0 -2.021064 -2.457621 -0.358145 83 6 0 -3.550330 -3.932413 -0.135919 84 1 0 -4.008018 -3.500380 0.761046 85 1 0 -2.825913 -4.696733 0.176739 86 1 0 -4.337561 -4.434212 -0.713740 87 6 0 -2.206295 -3.485011 -2.231238 88 1 0 -2.984592 -3.922304 -2.871298 89 1 0 -1.504465 -4.282195 -1.947200 90 1 0 -1.661828 -2.736185 -2.820558 91 6 0 -2.328370 1.038273 1.315416 92 6 0 -1.842534 2.346672 1.594777 93 6 0 -2.350690 3.029738 2.708039 94 1 0 -1.991853 4.036744 2.910034 95 6 0 -3.301141 2.458832 3.547508 96 1 0 -3.689997 3.016298 4.398106 97 6 0 -3.736762 1.161573 3.297265 98 1 0 -4.462574 0.697923 3.962042 99 6 0 -3.257907 0.427014 2.205255 100 6 0 -0.801340 3.084603 0.756629 101 1 0 -0.460133 2.423564 -0.046669 102 6 0 -1.388989 4.359110 0.113984 103 1 0 -2.256209 4.137465 -0.517390 104 1 0 -0.626848 4.849592 -0.506004 105 1 0 -1.705058 5.070021 0.889362 106 6 0 0.430116 3.452529 1.610316 107 1 0 1.163315 3.985218 0.992053 108 1 0 0.908019 2.552702 2.013120 109 1 0 0.147707 4.111474 2.442236 110 6 0 -3.784104 -0.993763 2.042625 111 1 0 -3.207984 -1.477060 1.250350 112 6 0 -5.271910 -0.996125 1.637998 113 1 0 -5.874756 -0.536973 2.433818 114 1 0 -5.625861 -2.025524 1.492593 115 1 0 -5.436781 -0.439993 0.710743 116 6 0 -3.585235 -1.832175 3.322586 117 1 0 -2.548019 -1.789106 3.671280 118 1 0 -3.843552 -2.880935 3.121969 119 1 0 -4.236809 -1.477130 4.131730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749984 0.0418935 0.0393162 Leave Link 202 at Tue Oct 8 17:29:01 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7926.4265882464 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3396952955 Hartrees. Nuclear repulsion after empirical dispersion term = 7926.0868929509 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 17:29:02 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125592 LenP2D= 260377. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.99D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1448 1448 1448 1449 1449 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 17:29:14 2013, MaxMem= 2147483648 cpu: 100.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 17:29:15 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 -0.000117 0.000422 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.002421 0.002384 -0.006992 Ang= -0.89 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.13D-02 Max alpha theta= 3.806 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 17:29:32 2013, MaxMem= 2147483648 cpu: 131.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41969376966 DIIS: error= 3.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41969376966 IErMin= 1 ErrMin= 3.78D-04 ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 2.69D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 74.356 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=2.86D-02 OVMax= 1.42D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.16D-04 CP: 1.00D+00 E= -2555.42010294672 Delta-E= -0.000409177061 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42010294672 IErMin= 2 ErrMin= 3.09D-05 ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 2.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-02 0.991D+00 Coeff: 0.945D-02 0.991D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=5.86D-03 DE=-4.09D-04 OVMax= 6.69D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.77D-05 CP: 1.00D+00 9.90D-01 E= -2555.42006180218 Delta-E= 0.000041144533 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42010294672 IErMin= 3 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02 0.558D+00 0.440D+00 Coeff: 0.205D-02 0.558D+00 0.440D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=6.93D-04 DE= 4.11D-05 OVMax= 8.87D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42115836786 Delta-E= -0.001096565678 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42115836786 IErMin= 1 ErrMin= 4.10D-04 ErrMax= 4.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=6.93D-04 DE=-1.10D-03 OVMax= 2.89D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.11D-04 CP: 9.89D-01 E= -2555.42140704241 Delta-E= -0.000248674551 Rises=F Damp=F DIIS: error= 8.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42140704241 IErMin= 2 ErrMin= 8.90D-05 ErrMax= 8.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-01 0.942D+00 Coeff: 0.576D-01 0.942D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=2.51D-03 DE=-2.49D-04 OVMax= 8.54D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 9.89D-01 1.00D+00 E= -2555.42123867186 Delta-E= 0.000168370550 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42140704241 IErMin= 2 ErrMin= 8.90D-05 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.33D-05 IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01 Coeff-Com: 0.130D-02 0.768D+00 0.231D+00 Coeff-En: 0.000D+00 0.846D+00 0.154D+00 Coeff: 0.462D-03 0.818D+00 0.181D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.10D-06 MaxDP=1.73D-03 DE= 1.68D-04 OVMax= 5.63D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 9.89D-01 1.00D+00 3.94D-01 E= -2555.42141438668 Delta-E= -0.000175714822 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42141438668 IErMin= 4 ErrMin= 5.06D-05 ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-06 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03 0.581D+00 0.110D+00 0.309D+00 Coeff: -0.242D-03 0.581D+00 0.110D+00 0.309D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.89D-04 DE=-1.76D-04 OVMax= 9.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 9.89D-01 1.00D+00 2.46D-01 6.34D-01 E= -2555.42142351115 Delta-E= -0.000009124467 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42142351115 IErMin= 5 ErrMin= 3.28D-06 ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.301D+00 0.537D-01 0.183D+00 0.463D+00 Coeff: -0.236D-03 0.301D+00 0.537D-01 0.183D+00 0.463D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=7.06D-05 DE=-9.12D-06 OVMax= 8.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 9.89D-01 1.00D+00 2.38D-01 5.34D-01 7.16D-01 E= -2555.42142355240 Delta-E= -0.000000041253 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42142355240 IErMin= 6 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 4.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.133D+00 0.241D-01 0.832D-01 0.313D+00 0.447D+00 Coeff: -0.131D-03 0.133D+00 0.241D-01 0.832D-01 0.313D+00 0.447D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.92D-05 DE=-4.13D-08 OVMax= 4.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.54D-08 CP: 9.89D-01 1.00D+00 2.42D-01 5.34D-01 7.53D-01 CP: 7.60D-01 E= -2555.42142356152 Delta-E= -0.000000009111 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42142356152 IErMin= 7 ErrMin= 6.83D-07 ErrMax= 6.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.462D-01 0.828D-02 0.303D-01 0.144D+00 0.315D+00 Coeff-Com: 0.456D+00 Coeff: -0.552D-04 0.462D-01 0.828D-02 0.303D-01 0.144D+00 0.315D+00 Coeff: 0.456D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=5.00D-06 DE=-9.11D-09 OVMax= 1.41D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 9.89D-01 1.00D+00 2.41D-01 5.33D-01 7.37D-01 CP: 8.18D-01 8.06D-01 E= -2555.42142356367 Delta-E= -0.000000002152 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42142356367 IErMin= 8 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-04 0.908D-02 0.146D-02 0.716D-02 0.472D-01 0.150D+00 Coeff-Com: 0.354D+00 0.431D+00 Coeff: -0.167D-04 0.908D-02 0.146D-02 0.716D-02 0.472D-01 0.150D+00 Coeff: 0.354D+00 0.431D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.73D-06 DE=-2.15D-09 OVMax= 6.17D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.86D-09 CP: 9.89D-01 1.00D+00 2.41D-01 5.35D-01 7.45D-01 CP: 8.16D-01 8.19D-01 6.64D-01 E= -2555.42142356364 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2555.42142356367 IErMin= 9 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-05 0.116D-02 0.467D-04 0.172D-02 0.177D-01 0.706D-01 Coeff-Com: 0.199D+00 0.295D+00 0.415D+00 Coeff: -0.569D-05 0.116D-02 0.467D-04 0.172D-02 0.177D-01 0.706D-01 Coeff: 0.199D+00 0.295D+00 0.415D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=5.08D-07 DE= 3.27D-11 OVMax= 1.74D-06 SCF Done: E(RB97D) = -2555.42142356 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0045 KE= 2.544098153904D+03 PE=-2.181936142698D+04 EE= 8.793754956561D+03 Leave Link 502 at Tue Oct 8 17:46:46 2013, MaxMem= 2147483648 cpu: 8257.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125592 LenP2D= 260377. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 17:46:52 2013, MaxMem= 2147483648 cpu: 46.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 17:46:52 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 17:57:46 2013, MaxMem= 2147483648 cpu: 5228.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.78939725D-01-2.36127259D-01 1.22751209D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000052581 0.000266658 0.000101811 2 15 0.000326676 -0.000475905 -0.000332157 3 6 -0.000348383 -0.000080322 -0.000064782 4 6 -0.000126282 0.000162050 0.000026836 5 6 0.000014884 0.000104881 0.000025748 6 1 0.000043492 0.000059326 0.000011700 7 6 0.000183852 -0.000000344 0.000018333 8 1 0.000076477 -0.000002897 0.000014620 9 6 0.000035915 -0.000069422 -0.000057634 10 1 0.000046960 -0.000084575 -0.000004152 11 6 0.000045620 -0.000157783 -0.000036553 12 6 0.000029349 0.000264705 0.000077981 13 1 0.000049335 -0.000128061 -0.000061345 14 6 0.000006486 -0.000017356 0.000070987 15 1 0.000027306 0.000017921 -0.000050456 16 1 0.000028333 0.000014428 -0.000016656 17 1 -0.000049048 -0.000023664 -0.000048904 18 6 -0.000024141 -0.000059801 -0.000014444 19 1 0.000010876 -0.000022923 0.000025212 20 1 -0.000009542 0.000030520 0.000009881 21 1 0.000030961 0.000017788 -0.000014012 22 6 -0.000068840 -0.000130044 -0.000020796 23 1 -0.000103603 0.000085179 0.000052919 24 6 -0.000039648 0.000019215 -0.000004555 25 1 0.000044095 0.000003190 0.000026585 26 1 -0.000003846 -0.000056365 -0.000019204 27 1 0.000018443 -0.000006033 0.000046271 28 6 -0.000024814 -0.000039746 -0.000023777 29 1 -0.000002501 0.000063399 -0.000018161 30 1 0.000000088 -0.000019474 -0.000002513 31 1 0.000047624 -0.000006441 0.000004167 32 6 -0.000101076 0.000450809 -0.000130064 33 6 -0.000152973 -0.000199948 -0.000077329 34 6 0.000006219 -0.000058886 -0.000113851 35 1 -0.000004354 -0.000075336 0.000056351 36 6 0.000000085 -0.000097948 0.000187879 37 1 -0.000006653 -0.000069717 0.000040514 38 6 0.000011464 -0.000006492 0.000093679 39 1 0.000009261 -0.000020865 0.000081460 40 6 0.000150857 0.000084690 0.000055294 41 6 -0.000023236 0.000055242 -0.000202957 42 1 0.000140977 -0.000010782 0.000008199 43 6 0.000082687 0.000026350 0.000039332 44 1 0.000010506 -0.000068266 0.000047930 45 1 0.000014150 0.000068692 -0.000130676 46 1 0.000012884 -0.000082426 0.000014766 47 6 -0.000049554 0.000063457 -0.000046821 48 1 0.000010650 -0.000066771 -0.000009393 49 1 -0.000033118 -0.000012862 -0.000021821 50 1 -0.000089529 0.000029688 -0.000001415 51 6 0.000149233 0.000056996 0.000198899 52 1 -0.000098518 0.000007557 -0.000075061 53 6 -0.000034108 0.000035344 -0.000036457 54 1 -0.000011704 -0.000038420 0.000023180 55 1 0.000024767 0.000024464 0.000034761 56 1 0.000016975 -0.000035516 0.000045337 57 6 0.000024432 0.000031878 -0.000033304 58 1 -0.000024678 -0.000007581 0.000027369 59 1 0.000003575 0.000012351 0.000013491 60 1 0.000008442 -0.000037410 0.000038502 61 15 0.000008079 -0.000175805 0.000262129 62 6 0.000232421 -0.000039576 0.000087040 63 6 0.000024099 0.000128265 0.000038289 64 6 -0.000013101 0.000093447 -0.000033646 65 1 -0.000014499 0.000083004 -0.000067844 66 6 -0.000033743 0.000032354 -0.000207595 67 1 -0.000037530 0.000005321 -0.000071382 68 6 -0.000023324 -0.000088418 -0.000002963 69 1 -0.000001105 -0.000031747 -0.000078086 70 6 0.000052567 -0.000046018 -0.000105306 71 6 -0.000153011 0.000203426 0.000043125 72 1 0.000124186 0.000040482 0.000041368 73 6 0.000107367 -0.000004337 0.000053873 74 1 -0.000016459 -0.000011379 -0.000042572 75 1 -0.000024315 0.000032552 0.000007574 76 1 -0.000028568 0.000025257 -0.000039396 77 6 -0.000010040 0.000025021 0.000017855 78 1 0.000033132 -0.000017663 -0.000010019 79 1 -0.000006030 0.000024077 0.000013986 80 1 0.000013657 0.000033362 -0.000002360 81 6 -0.000118637 -0.000172382 0.000055994 82 1 -0.000135944 0.000041034 0.000183493 83 6 -0.000005215 -0.000016152 0.000006111 84 1 -0.000132645 0.000089798 0.000031995 85 1 -0.000024964 -0.000046233 -0.000013042 86 1 0.000008560 0.000005673 0.000016709 87 6 0.000055701 0.000041150 0.000029408 88 1 -0.000039592 -0.000005491 -0.000057678 89 1 0.000031340 -0.000016056 -0.000021754 90 1 0.000005002 -0.000005421 -0.000047795 91 6 0.000233246 0.000044985 -0.000099982 92 6 0.000085403 -0.000065792 0.000069099 93 6 -0.000024687 0.000070881 0.000055738 94 1 -0.000015177 0.000068222 0.000032624 95 6 -0.000141680 0.000075853 0.000104487 96 1 -0.000062644 0.000038858 0.000030089 97 6 -0.000089122 -0.000082060 -0.000009603 98 1 -0.000084300 -0.000037367 0.000002505 99 6 0.000036662 -0.000067888 -0.000150201 100 6 0.000077134 0.000172873 0.000021344 101 1 0.000060077 -0.000038791 0.000006697 102 6 0.000004309 0.000002238 -0.000023698 103 1 -0.000014140 -0.000023994 -0.000092637 104 1 -0.000028054 0.000006189 0.000012259 105 1 -0.000041641 0.000028075 0.000012589 106 6 -0.000058003 -0.000014555 -0.000001154 107 1 -0.000007104 0.000007030 0.000062332 108 1 -0.000016277 0.000105730 -0.000000813 109 1 0.000009583 0.000025861 0.000038166 110 6 -0.000104252 -0.000109168 -0.000048369 111 1 -0.000013983 -0.000114108 0.000058415 112 6 0.000102437 -0.000072530 -0.000033231 113 1 -0.000029649 0.000001546 -0.000004633 114 1 0.000029005 -0.000077275 -0.000025657 115 1 0.000041723 0.000047324 -0.000017683 116 6 -0.000027855 -0.000007233 0.000049027 117 1 -0.000014645 -0.000003561 0.000027098 118 1 0.000001600 -0.000023534 -0.000039165 119 1 -0.000046557 0.000028256 0.000026108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475905 RMS 0.000084471 Leave Link 716 at Tue Oct 8 17:57:47 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622134 RMS 0.000169249 Search for a local minimum. Step number 19 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16925D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 16 19 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00198 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.00239 0.00315 0.00356 0.00364 0.00373 Eigenvalues --- 0.00382 0.00413 0.00418 0.00487 0.00806 Eigenvalues --- 0.00844 0.01074 0.01148 0.01163 0.01202 Eigenvalues --- 0.01210 0.01219 0.01237 0.01251 0.01330 Eigenvalues --- 0.01366 0.01382 0.01565 0.01700 0.01752 Eigenvalues --- 0.01845 0.01873 0.01928 0.01937 0.02003 Eigenvalues --- 0.02041 0.02046 0.02047 0.02052 0.02054 Eigenvalues --- 0.02061 0.02062 0.02071 0.02084 0.02086 Eigenvalues --- 0.02094 0.02096 0.02115 0.02119 0.02130 Eigenvalues --- 0.02132 0.03081 0.03385 0.03543 0.03603 Eigenvalues --- 0.03635 0.03673 0.03723 0.03801 0.03940 Eigenvalues --- 0.04328 0.04559 0.04801 0.04804 0.04826 Eigenvalues --- 0.04844 0.04879 0.04917 0.04945 0.05215 Eigenvalues --- 0.05326 0.05336 0.05359 0.05360 0.05368 Eigenvalues --- 0.05387 0.05402 0.05406 0.05411 0.05420 Eigenvalues --- 0.05430 0.05435 0.05439 0.05468 0.05474 Eigenvalues --- 0.05480 0.05493 0.05499 0.05509 0.05541 Eigenvalues --- 0.05554 0.05562 0.05563 0.05567 0.05569 Eigenvalues --- 0.05572 0.05575 0.05576 0.05581 0.05583 Eigenvalues --- 0.05588 0.05594 0.05602 0.05609 0.05625 Eigenvalues --- 0.05635 0.05647 0.05711 0.05911 0.06652 Eigenvalues --- 0.07501 0.08325 0.08691 0.10731 0.12520 Eigenvalues --- 0.14370 0.15381 0.15978 0.15991 0.15995 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16011 0.16013 Eigenvalues --- 0.16039 0.16051 0.16075 0.16099 0.16146 Eigenvalues --- 0.16246 0.16616 0.16678 0.16816 0.16947 Eigenvalues --- 0.16970 0.17002 0.17474 0.17745 0.18268 Eigenvalues --- 0.18334 0.18357 0.18411 0.18491 0.18740 Eigenvalues --- 0.18887 0.19664 0.20332 0.20947 0.21843 Eigenvalues --- 0.22058 0.22091 0.22104 0.22221 0.22419 Eigenvalues --- 0.22818 0.23426 0.23444 0.23474 0.23489 Eigenvalues --- 0.23570 0.24414 0.24597 0.24872 0.24903 Eigenvalues --- 0.24921 0.24929 0.24954 0.24970 0.24991 Eigenvalues --- 0.25006 0.26167 0.26730 0.27820 0.27917 Eigenvalues --- 0.27976 0.27984 0.28008 0.28041 0.28061 Eigenvalues --- 0.28077 0.28098 0.28150 0.28180 0.28195 Eigenvalues --- 0.28208 0.28214 0.28293 0.28349 0.28382 Eigenvalues --- 0.29243 0.29359 0.29432 0.29638 0.29748 Eigenvalues --- 0.29802 0.30197 0.30885 0.32879 0.33170 Eigenvalues --- 0.33234 0.33307 0.33317 0.33351 0.33353 Eigenvalues --- 0.33365 0.33367 0.33374 0.33387 0.33392 Eigenvalues --- 0.33398 0.33403 0.33406 0.33410 0.33412 Eigenvalues --- 0.33415 0.33419 0.33421 0.33425 0.33430 Eigenvalues --- 0.33432 0.33435 0.33440 0.33440 0.33446 Eigenvalues --- 0.33450 0.33457 0.33458 0.33476 0.33478 Eigenvalues --- 0.33494 0.33496 0.33498 0.33509 0.33514 Eigenvalues --- 0.33534 0.33552 0.33561 0.33601 0.33621 Eigenvalues --- 0.33672 0.33712 0.33735 0.33784 0.33805 Eigenvalues --- 0.33818 0.33852 0.33890 0.33920 0.34021 Eigenvalues --- 0.34147 0.34395 0.34490 0.34540 0.34553 Eigenvalues --- 0.34560 0.34570 0.34600 0.34614 0.34633 Eigenvalues --- 0.34649 0.34663 0.34698 0.34726 0.34795 Eigenvalues --- 0.35856 0.36531 0.37134 0.38297 0.38716 Eigenvalues --- 0.39313 0.39394 0.40188 0.40939 0.41276 Eigenvalues --- 0.42175 0.42379 0.42577 0.42842 0.43874 Eigenvalues --- 0.44369 0.44428 0.44522 0.44596 0.44622 Eigenvalues --- 0.44718 0.45085 0.45733 0.45777 0.45906 Eigenvalues --- 0.45917 0.47534 0.53049 0.73962 1.01074 Eigenvalues --- 3.02547 RFO step: Lambda=-1.44324630D-04 EMin= 1.20613069D-03 Quartic linear search produced a step of 0.03770. Iteration 1 RMS(Cart)= 0.07491782 RMS(Int)= 0.00047557 Iteration 2 RMS(Cart)= 0.00135428 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000442 ITry= 1 IFail=0 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90630 -0.00021 -0.00005 -0.00979 -0.00983 4.89647 R2 4.64244 0.00027 -0.00004 -0.00506 -0.00510 4.63734 R3 3.55439 -0.00007 -0.00004 -0.00710 -0.00714 3.54726 R4 3.54130 -0.00001 -0.00001 -0.00281 -0.00282 3.53847 R5 2.69258 0.00032 0.00000 0.00173 0.00173 2.69431 R6 2.68626 0.00020 -0.00002 -0.00136 -0.00137 2.68488 R7 2.64593 0.00022 -0.00001 0.00080 0.00079 2.64672 R8 2.88162 0.00006 0.00000 0.00125 0.00125 2.88287 R9 2.05490 0.00008 -0.00001 -0.00005 -0.00005 2.05485 R10 2.63267 0.00024 -0.00001 0.00112 0.00111 2.63378 R11 2.05793 0.00008 -0.00001 0.00003 0.00002 2.05795 R12 2.62819 0.00022 -0.00001 0.00078 0.00077 2.62896 R13 2.05739 0.00009 -0.00001 0.00007 0.00007 2.05745 R14 2.65072 0.00018 -0.00001 0.00007 0.00005 2.65078 R15 2.88231 0.00007 0.00000 0.00063 0.00062 2.88293 R16 2.07121 -0.00003 -0.00001 -0.00089 -0.00090 2.07031 R17 2.91450 0.00004 -0.00001 -0.00028 -0.00029 2.91421 R18 2.90717 -0.00001 -0.00001 -0.00097 -0.00098 2.90619 R19 2.07617 0.00005 -0.00001 -0.00053 -0.00054 2.07563 R20 2.07577 0.00000 -0.00001 -0.00084 -0.00085 2.07492 R21 2.07601 0.00007 -0.00001 -0.00034 -0.00035 2.07566 R22 2.07411 0.00003 -0.00001 -0.00074 -0.00075 2.07336 R23 2.07558 0.00004 -0.00001 -0.00066 -0.00067 2.07491 R24 2.07586 0.00004 -0.00001 -0.00065 -0.00066 2.07520 R25 2.05891 0.00010 -0.00001 0.00058 0.00057 2.05949 R26 2.91171 0.00006 0.00000 0.00026 0.00025 2.91196 R27 2.91494 0.00004 -0.00001 -0.00033 -0.00033 2.91460 R28 2.07659 0.00005 -0.00001 -0.00060 -0.00062 2.07598 R29 2.07598 0.00005 -0.00001 -0.00049 -0.00050 2.07548 R30 2.06906 0.00003 -0.00001 -0.00048 -0.00048 2.06858 R31 2.07507 0.00006 -0.00001 -0.00048 -0.00049 2.07458 R32 2.07669 0.00001 -0.00001 -0.00094 -0.00096 2.07573 R33 2.07410 0.00005 -0.00001 -0.00050 -0.00051 2.07359 R34 2.68607 0.00031 -0.00001 0.00099 0.00099 2.68706 R35 2.69385 0.00046 0.00000 0.00263 0.00263 2.69648 R36 2.64969 0.00022 -0.00001 0.00086 0.00085 2.65055 R37 2.87205 0.00024 0.00001 0.00294 0.00295 2.87500 R38 2.05506 0.00004 -0.00001 -0.00065 -0.00066 2.05439 R39 2.62874 0.00028 -0.00001 0.00109 0.00108 2.62982 R40 2.05754 0.00008 -0.00001 0.00004 0.00004 2.05758 R41 2.62800 0.00019 -0.00001 0.00009 0.00007 2.62807 R42 2.05676 0.00008 -0.00001 -0.00002 -0.00003 2.05673 R43 2.64716 0.00024 -0.00001 0.00067 0.00066 2.64782 R44 2.88793 0.00019 0.00000 0.00226 0.00226 2.89019 R45 2.08044 0.00006 -0.00001 0.00039 0.00039 2.08082 R46 2.90239 -0.00014 -0.00001 -0.00052 -0.00053 2.90186 R47 2.90831 0.00000 -0.00001 -0.00050 -0.00051 2.90780 R48 2.07581 0.00006 -0.00001 -0.00038 -0.00039 2.07543 R49 2.07177 0.00011 -0.00001 0.00022 0.00021 2.07199 R50 2.07145 -0.00008 -0.00001 -0.00167 -0.00169 2.06977 R51 2.07321 0.00003 -0.00001 -0.00064 -0.00065 2.07256 R52 2.07496 0.00003 -0.00001 -0.00079 -0.00080 2.07416 R53 2.07442 0.00003 -0.00001 -0.00084 -0.00085 2.07357 R54 2.06506 0.00006 0.00000 0.00093 0.00093 2.06599 R55 2.91163 0.00001 -0.00001 -0.00033 -0.00034 2.91130 R56 2.91387 0.00004 -0.00001 -0.00014 -0.00015 2.91372 R57 2.07698 0.00004 -0.00001 -0.00062 -0.00063 2.07635 R58 2.07618 0.00005 -0.00001 -0.00059 -0.00060 2.07558 R59 2.06974 -0.00002 -0.00001 -0.00121 -0.00122 2.06852 R60 2.07438 0.00002 -0.00001 -0.00084 -0.00085 2.07353 R61 2.07635 0.00002 -0.00001 -0.00091 -0.00092 2.07542 R62 2.07518 0.00005 -0.00001 -0.00059 -0.00060 2.07459 R63 3.48430 0.00022 0.00001 0.00272 0.00273 3.48703 R64 3.49575 0.00012 -0.00001 -0.00045 -0.00046 3.49529 R65 2.68753 0.00049 0.00000 0.00264 0.00264 2.69017 R66 2.69120 0.00019 0.00000 0.00057 0.00056 2.69176 R67 2.64449 0.00025 -0.00001 0.00081 0.00080 2.64529 R68 2.87640 0.00031 0.00000 0.00138 0.00138 2.87778 R69 2.05685 0.00010 -0.00001 0.00019 0.00018 2.05703 R70 2.63159 0.00018 -0.00001 0.00039 0.00038 2.63197 R71 2.05776 0.00008 -0.00001 0.00006 0.00005 2.05781 R72 2.62968 0.00021 -0.00001 0.00025 0.00024 2.62993 R73 2.05632 0.00007 -0.00001 -0.00003 -0.00003 2.05628 R74 2.64908 0.00023 -0.00001 0.00038 0.00037 2.64945 R75 2.88450 0.00008 0.00000 0.00162 0.00162 2.88612 R76 2.06825 0.00009 -0.00001 -0.00021 -0.00022 2.06803 R77 2.91113 -0.00002 -0.00001 -0.00112 -0.00113 2.91000 R78 2.91035 0.00005 -0.00001 -0.00020 -0.00021 2.91014 R79 2.07696 0.00004 -0.00001 -0.00058 -0.00059 2.07638 R80 2.07552 0.00003 -0.00001 -0.00081 -0.00082 2.07470 R81 2.06953 -0.00002 -0.00001 -0.00087 -0.00088 2.06865 R82 2.07417 0.00004 -0.00001 -0.00067 -0.00068 2.07350 R83 2.07620 0.00002 -0.00001 -0.00077 -0.00078 2.07542 R84 2.07527 0.00001 -0.00001 -0.00101 -0.00102 2.07425 R85 2.06862 0.00017 -0.00001 0.00048 0.00047 2.06909 R86 2.91483 0.00008 -0.00001 0.00013 0.00013 2.91495 R87 2.91245 0.00009 -0.00001 0.00014 0.00013 2.91258 R88 2.07067 0.00015 -0.00001 -0.00120 -0.00122 2.06946 R89 2.07588 0.00003 -0.00001 -0.00065 -0.00066 2.07522 R90 2.07475 -0.00002 -0.00001 -0.00129 -0.00130 2.07345 R91 2.07582 0.00006 -0.00001 -0.00033 -0.00034 2.07548 R92 2.07762 0.00002 -0.00001 -0.00090 -0.00091 2.07671 R93 2.07395 -0.00001 -0.00001 -0.00105 -0.00106 2.07290 R94 2.68978 0.00038 0.00000 0.00213 0.00213 2.69191 R95 2.69211 0.00035 -0.00001 0.00073 0.00073 2.69284 R96 2.64842 0.00034 -0.00001 0.00119 0.00119 2.64960 R97 2.88523 0.00008 0.00001 0.00274 0.00275 2.88798 R98 2.05592 0.00007 -0.00001 -0.00019 -0.00020 2.05572 R99 2.62801 0.00020 -0.00001 0.00001 0.00000 2.62801 R100 2.05754 0.00008 -0.00001 0.00003 0.00003 2.05757 R101 2.62887 0.00013 -0.00001 0.00001 0.00000 2.62887 R102 2.05599 0.00009 -0.00001 -0.00003 -0.00003 2.05595 R103 2.64654 0.00014 -0.00001 0.00033 0.00032 2.64686 R104 2.87955 0.00031 0.00000 0.00171 0.00171 2.88125 R105 2.06895 0.00006 -0.00001 -0.00025 -0.00026 2.06869 R106 2.91697 0.00003 0.00000 0.00040 0.00040 2.91737 R107 2.91572 0.00007 -0.00001 0.00030 0.00030 2.91601 R108 2.06995 0.00009 -0.00001 -0.00134 -0.00136 2.06859 R109 2.07510 -0.00002 -0.00001 -0.00090 -0.00091 2.07419 R110 2.07569 0.00005 -0.00001 -0.00058 -0.00059 2.07511 R111 2.07318 0.00001 -0.00001 -0.00062 -0.00063 2.07256 R112 2.07038 -0.00010 -0.00001 -0.00157 -0.00159 2.06879 R113 2.07531 0.00003 -0.00001 -0.00104 -0.00105 2.07425 R114 2.06421 0.00002 -0.00001 -0.00003 -0.00004 2.06417 R115 2.91367 -0.00003 0.00000 0.00020 0.00020 2.91387 R116 2.91581 0.00008 -0.00001 0.00024 0.00024 2.91604 R117 2.07661 0.00002 -0.00001 -0.00075 -0.00076 2.07585 R118 2.07533 0.00008 -0.00001 -0.00090 -0.00091 2.07442 R119 2.06687 0.00006 -0.00001 -0.00024 -0.00025 2.06662 R120 2.06945 0.00002 -0.00001 -0.00025 -0.00026 2.06920 R121 2.07601 0.00004 -0.00001 -0.00065 -0.00066 2.07535 R122 2.07468 0.00005 -0.00001 -0.00064 -0.00066 2.07402 A1 1.68331 0.00162 0.00000 0.00729 0.00729 1.69060 A2 1.62407 -0.00002 0.00000 -0.00272 -0.00273 1.62134 A3 2.07423 0.00008 0.00003 0.00714 0.00717 2.08141 A4 1.77503 -0.00002 0.00003 0.00314 0.00316 1.77819 A5 2.05043 0.00022 0.00001 0.00316 0.00316 2.05359 A6 2.15118 -0.00021 -0.00002 -0.00496 -0.00499 2.14620 A7 2.08142 -0.00001 0.00001 0.00192 0.00192 2.08335 A8 2.08438 -0.00005 -0.00001 -0.00237 -0.00237 2.08201 A9 2.12066 0.00012 0.00001 0.00167 0.00167 2.12234 A10 2.07770 -0.00007 0.00000 0.00077 0.00077 2.07847 A11 2.08629 -0.00001 0.00000 0.00038 0.00038 2.08667 A12 2.11516 0.00004 0.00000 0.00066 0.00066 2.11583 A13 2.08166 -0.00003 0.00000 -0.00104 -0.00105 2.08061 A14 2.09877 0.00001 0.00000 -0.00023 -0.00023 2.09854 A15 2.08435 -0.00001 0.00000 0.00041 0.00041 2.08476 A16 2.10002 0.00001 0.00000 -0.00018 -0.00018 2.09984 A17 2.08753 0.00001 0.00000 -0.00005 -0.00005 2.08748 A18 2.12030 -0.00001 0.00000 -0.00080 -0.00080 2.11950 A19 2.07530 0.00000 0.00000 0.00086 0.00086 2.07617 A20 2.07940 0.00005 0.00000 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-0.00011 0.00380 0.00369 -2.98798 D271 1.21498 0.00021 -0.00011 0.00382 0.00371 1.21869 D272 -0.93994 0.00017 -0.00012 0.00089 0.00077 -0.93917 D273 -1.00940 -0.00001 -0.00004 -0.00296 -0.00300 -1.01240 D274 -3.11106 -0.00002 -0.00004 -0.00365 -0.00370 -3.11475 D275 1.09398 -0.00003 -0.00004 -0.00289 -0.00293 1.09105 D276 1.08035 -0.00002 -0.00004 -0.00334 -0.00338 1.07697 D277 -1.02131 -0.00003 -0.00005 -0.00403 -0.00408 -1.02539 D278 -3.09946 -0.00004 -0.00004 -0.00327 -0.00331 -3.10277 D279 3.12269 0.00003 -0.00004 -0.00414 -0.00418 3.11850 D280 1.02103 0.00003 -0.00005 -0.00483 -0.00488 1.01615 D281 -1.05712 0.00002 -0.00004 -0.00407 -0.00411 -1.06123 D282 -3.13706 0.00009 0.00004 -0.00607 -0.00603 3.14009 D283 1.05884 0.00007 0.00003 -0.00657 -0.00653 1.05231 D284 -1.05810 0.00008 0.00004 -0.00616 -0.00612 -1.06422 D285 1.07097 -0.00001 0.00005 -0.00374 -0.00369 1.06729 D286 -1.01631 -0.00003 0.00005 -0.00423 -0.00418 -1.02050 D287 -3.13326 -0.00003 0.00005 -0.00382 -0.00377 -3.13703 D288 -0.97827 -0.00006 0.00005 -0.00421 -0.00416 -0.98244 D289 -3.06556 -0.00008 0.00004 -0.00470 -0.00466 -3.07022 D290 1.10068 -0.00007 0.00005 -0.00429 -0.00425 1.09643 D291 -1.09677 0.00001 0.00011 0.01153 0.01164 -1.08514 D292 3.10880 0.00001 0.00011 0.01225 0.01236 3.12116 D293 1.00499 0.00003 0.00011 0.01106 0.01117 1.01615 D294 3.11626 -0.00003 0.00011 0.01276 0.01287 3.12913 D295 1.03865 -0.00004 0.00012 0.01348 0.01359 1.05224 D296 -1.06517 -0.00002 0.00011 0.01229 0.01240 -1.05277 D297 1.07780 -0.00002 0.00012 0.01430 0.01441 1.09221 D298 -0.99981 -0.00002 0.00012 0.01502 0.01514 -0.98468 D299 -3.10363 0.00000 0.00011 0.01383 0.01394 -3.08969 D300 -0.90418 0.00008 -0.00002 -0.00510 -0.00512 -0.90930 D301 -3.00255 0.00007 -0.00002 -0.00458 -0.00460 -3.00715 D302 1.20528 0.00007 -0.00002 -0.00482 -0.00484 1.20044 D303 1.15665 0.00001 -0.00003 -0.00676 -0.00679 1.14986 D304 -0.94172 0.00000 -0.00003 -0.00624 -0.00627 -0.94799 D305 -3.01707 0.00001 -0.00003 -0.00648 -0.00651 -3.02359 D306 -3.07195 -0.00008 -0.00002 -0.00579 -0.00581 -3.07776 D307 1.11287 -0.00009 -0.00002 -0.00527 -0.00529 1.10758 D308 -0.96249 -0.00009 -0.00002 -0.00551 -0.00553 -0.96802 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.263800 0.001800 NO RMS Displacement 0.074999 0.001200 NO Predicted change in Energy=-8.148168D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 17:57:49 2013, MaxMem= 2147483648 cpu: 14.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.88D-02 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 50 0 0.112871 -0.520478 -1.496779 2 15 0 1.872410 0.353927 0.192373 3 6 0 3.208955 0.479951 -1.119638 4 6 0 3.616188 1.784332 -1.526530 5 6 0 4.648645 1.918745 -2.463333 6 1 0 4.965081 2.911566 -2.774089 7 6 0 5.291422 0.802391 -2.995397 8 1 0 6.106088 0.926137 -3.707416 9 6 0 4.875403 -0.470571 -2.618708 10 1 0 5.363153 -1.344571 -3.047211 11 6 0 3.828885 -0.657322 -1.703514 12 6 0 2.929082 3.038415 -0.995056 13 1 0 2.551976 2.796297 0.004653 14 6 0 1.699479 3.380538 -1.860623 15 1 0 2.000603 3.572718 -2.899286 16 1 0 1.190805 4.272967 -1.472777 17 1 0 0.977395 2.552854 -1.862201 18 6 0 3.848779 4.262579 -0.851244 19 1 0 4.756866 4.011330 -0.289068 20 1 0 3.315391 5.058982 -0.315674 21 1 0 4.148618 4.667827 -1.826847 22 6 0 3.411526 -2.094078 -1.405286 23 1 0 2.527156 -2.065173 -0.769055 24 6 0 4.504666 -2.851534 -0.626949 25 1 0 5.430189 -2.900979 -1.216689 26 1 0 4.177034 -3.878172 -0.414977 27 1 0 4.720551 -2.355473 0.324661 28 6 0 3.018020 -2.852991 -2.689038 29 1 0 2.235873 -2.314341 -3.239776 30 1 0 2.639325 -3.851435 -2.431644 31 1 0 3.879217 -2.979854 -3.357102 32 6 0 2.641547 -0.839806 1.412870 33 6 0 2.110899 -2.107179 1.779014 34 6 0 2.799386 -2.898346 2.710332 35 1 0 2.390204 -3.865062 2.992997 36 6 0 4.001624 -2.480569 3.273142 37 1 0 4.529103 -3.118820 3.980202 38 6 0 4.515395 -1.235656 2.926263 39 1 0 5.451314 -0.897398 3.366938 40 6 0 3.851608 -0.394129 2.023777 41 6 0 0.795382 -2.639932 1.231105 42 1 0 0.637150 -2.154417 0.255548 43 6 0 -0.371970 -2.227607 2.139590 44 1 0 -0.246527 -2.682554 3.131295 45 1 0 -1.328820 -2.562420 1.721813 46 1 0 -0.415444 -1.139867 2.260234 47 6 0 0.769908 -4.153038 0.952554 48 1 0 1.643421 -4.463387 0.366449 49 1 0 -0.138576 -4.404892 0.390465 50 1 0 0.752652 -4.735238 1.882487 51 6 0 4.490749 0.969535 1.757215 52 1 0 3.809514 1.546816 1.126404 53 6 0 5.826596 0.828857 1.002798 54 1 0 6.546377 0.254830 1.602530 55 1 0 6.257802 1.820075 0.808057 56 1 0 5.684592 0.319535 0.044362 57 6 0 4.669510 1.780131 3.056584 58 1 0 3.714871 1.883365 3.587618 59 1 0 5.048674 2.783343 2.819963 60 1 0 5.387393 1.300268 3.734518 61 15 0 -1.874079 0.201523 -0.250695 62 6 0 -3.433639 -0.309640 -1.094178 63 6 0 -4.357213 0.696651 -1.495381 64 6 0 -5.559705 0.319013 -2.104410 65 1 0 -6.268826 1.091028 -2.397749 66 6 0 -5.854373 -1.019626 -2.351497 67 1 0 -6.790856 -1.296635 -2.833233 68 6 0 -4.941828 -2.001507 -1.977340 69 1 0 -5.171853 -3.046726 -2.173943 70 6 0 -3.736519 -1.680079 -1.337344 71 6 0 -4.101223 2.181676 -1.275699 72 1 0 -3.060846 2.283688 -0.951943 73 6 0 -5.003619 2.746334 -0.162978 74 1 0 -6.061311 2.649050 -0.444265 75 1 0 -4.786820 3.810446 -0.001713 76 1 0 -4.843944 2.214714 0.780533 77 6 0 -4.240570 2.999089 -2.573373 78 1 0 -3.592917 2.595935 -3.362020 79 1 0 -3.956770 4.043463 -2.386497 80 1 0 -5.274375 2.994345 -2.942226 81 6 0 -2.826459 -2.840465 -0.940038 82 1 0 -2.019946 -2.434213 -0.320896 83 6 0 -3.548779 -3.909997 -0.095206 84 1 0 -4.003628 -3.469953 0.798516 85 1 0 -2.831202 -4.678371 0.222035 86 1 0 -4.338722 -4.408646 -0.670738 87 6 0 -2.187140 -3.487687 -2.184181 88 1 0 -2.960847 -3.939991 -2.819049 89 1 0 -1.481577 -4.275857 -1.886423 90 1 0 -1.646795 -2.745134 -2.784094 91 6 0 -2.343753 1.021611 1.339269 92 6 0 -1.865102 2.325135 1.656933 93 6 0 -2.400613 2.983632 2.772963 94 1 0 -2.051501 3.987941 3.002922 95 6 0 -3.367677 2.394183 3.580016 96 1 0 -3.777414 2.934116 4.432139 97 6 0 -3.795991 1.102194 3.292658 98 1 0 -4.537211 0.625273 3.930470 99 6 0 -3.293526 0.392023 2.194921 100 6 0 -0.812027 3.088647 0.854659 101 1 0 -0.447467 2.443830 0.048627 102 6 0 -1.395259 4.370267 0.221705 103 1 0 -2.243864 4.154748 -0.435319 104 1 0 -0.622331 4.879220 -0.368468 105 1 0 -1.737038 5.063013 1.002163 106 6 0 0.397784 3.452004 1.740913 107 1 0 1.142294 3.997251 1.148233 108 1 0 0.870995 2.550002 2.142108 109 1 0 0.093720 4.097669 2.574876 110 6 0 -3.822397 -1.022396 1.984204 111 1 0 -3.226096 -1.489706 1.197316 112 6 0 -5.298245 -1.004140 1.537937 113 1 0 -5.917633 -0.548713 2.322558 114 1 0 -5.660297 -2.026717 1.369774 115 1 0 -5.431462 -0.434481 0.613968 116 6 0 -3.661479 -1.895015 3.246666 117 1 0 -2.632318 -1.871011 3.619782 118 1 0 -3.924601 -2.935261 3.012658 119 1 0 -4.328095 -1.554778 4.049425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0752803 0.0418411 0.0391467 Leave Link 202 at Tue Oct 8 17:57:49 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7925.5971048822 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3408938135 Hartrees. Nuclear repulsion after empirical dispersion term = 7925.2562110687 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 17:57:49 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125493 LenP2D= 260211. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.97D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1450 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 17:58:02 2013, MaxMem= 2147483648 cpu: 99.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 17:58:03 2013, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010729 0.000140 0.000414 Ang= -1.23 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42032387416 Leave Link 401 at Tue Oct 8 17:58:42 2013, MaxMem= 2147483648 cpu: 314.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.40616208594 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.40616208594 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-03 BMatP= 7.92D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.435 Goal= None Shift= 0.000 GapD= 0.435 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.29D-04 MaxDP=3.16D-02 OVMax= 1.47D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.29D-04 CP: 1.00D+00 E= -2555.41949471615 Delta-E= -0.013332630208 Rises=F Damp=F DIIS: error= 9.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41949471615 IErMin= 2 ErrMin= 9.14D-05 ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-05 BMatP= 7.92D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-02 0.995D+00 Coeff: 0.482D-02 0.995D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.78D-05 MaxDP=7.57D-03 DE=-1.33D-02 OVMax= 5.84D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.77D-05 CP: 1.00D+00 9.93D-01 E= -2555.41933361598 Delta-E= 0.000161100166 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41949471615 IErMin= 2 ErrMin= 9.14D-05 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 5.31D-05 IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 Coeff-Com: -0.176D-02 0.658D+00 0.343D+00 Coeff-En: 0.000D+00 0.765D+00 0.235D+00 Coeff: -0.739D-03 0.720D+00 0.281D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.92D-03 DE= 1.61D-04 OVMax= 4.15D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 9.96D-01 9.12D-01 E= -2555.41951109108 Delta-E= -0.000177475102 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41951109108 IErMin= 4 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-06 BMatP= 5.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.379D+00 0.172D+00 0.450D+00 Coeff: -0.145D-02 0.379D+00 0.172D+00 0.450D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=6.24D-04 DE=-1.77D-04 OVMax= 2.00D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2555.42052372611 Delta-E= -0.001012635028 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42052372611 IErMin= 1 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=6.24D-04 DE=-1.01D-03 OVMax= 4.87D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.17D-04 CP: 9.89D-01 E= -2555.42074388250 Delta-E= -0.000220156395 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42074388250 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 2.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.139D+00 0.861D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.139D+00 0.861D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=5.15D-03 DE=-2.20D-04 OVMax= 1.47D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 9.89D-01 1.00D+00 E= -2555.42029286372 Delta-E= 0.000451018781 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42074388250 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 3.69D-05 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: 0.477D-02 0.760D+00 0.235D+00 Coeff-En: 0.000D+00 0.832D+00 0.168D+00 Coeff: 0.139D-02 0.811D+00 0.187D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=3.19D-03 DE= 4.51D-04 OVMax= 9.51D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 9.89D-01 1.00D+00 4.02D-01 E= -2555.42076315002 Delta-E= -0.000470286297 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42076315002 IErMin= 4 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 3.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.927D-04 0.556D+00 0.887D-01 0.356D+00 Coeff-En: 0.000D+00 0.418D+00 0.000D+00 0.582D+00 Coeff: 0.926D-04 0.555D+00 0.886D-01 0.356D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=6.49D-04 DE=-4.70D-04 OVMax= 2.06D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 7.88D-07 CP: 9.89D-01 1.00D+00 2.50D-01 3.91D-01 E= -2555.42079150531 Delta-E= -0.000028355287 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42079150531 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 2.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-03 0.368D+00 0.487D-01 0.274D+00 0.309D+00 Coeff: -0.259D-03 0.368D+00 0.487D-01 0.274D+00 0.309D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=6.92D-05 DE=-2.84D-05 OVMax= 2.28D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 9.89D-01 1.00D+00 2.44D-01 5.08D-01 6.14D-01 E= -2555.42079189550 Delta-E= -0.000000390197 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42079189550 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 3.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.150D+00 0.165D-01 0.122D+00 0.187D+00 0.525D+00 Coeff: -0.143D-03 0.150D+00 0.165D-01 0.122D+00 0.187D+00 0.525D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=3.76D-05 DE=-3.90D-07 OVMax= 4.58D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.42D-08 CP: 9.89D-01 1.00D+00 2.40D-01 4.82D-01 6.02D-01 CP: 7.72D-01 E= -2555.42079190678 Delta-E= -0.000000011276 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42079190678 IErMin= 7 ErrMin= 8.19D-07 ErrMax= 8.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-04 0.559D-01 0.548D-02 0.472D-01 0.835D-01 0.325D+00 Coeff-Com: 0.483D+00 Coeff: -0.639D-04 0.559D-01 0.548D-02 0.472D-01 0.835D-01 0.325D+00 Coeff: 0.483D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=5.29D-06 DE=-1.13D-08 OVMax= 1.93D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 9.89D-01 1.00D+00 2.40D-01 4.80D-01 6.05D-01 CP: 7.79D-01 9.32D-01 E= -2555.42079190920 Delta-E= -0.000000002417 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42079190920 IErMin= 8 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04 0.116D-01 0.854D-03 0.106D-01 0.239D-01 0.136D+00 Coeff-Com: 0.344D+00 0.473D+00 Coeff: -0.187D-04 0.116D-01 0.854D-03 0.106D-01 0.239D-01 0.136D+00 Coeff: 0.344D+00 0.473D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=2.26D-06 DE=-2.42D-09 OVMax= 7.93D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 9.89D-01 1.00D+00 2.40D-01 4.83D-01 6.08D-01 CP: 7.88D-01 9.27D-01 6.30D-01 E= -2555.42079190881 Delta-E= 0.000000000389 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2555.42079190920 IErMin= 9 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-05 0.182D-02 0.171D-04 0.206D-02 0.702D-02 0.580D-01 Coeff-Com: 0.182D+00 0.328D+00 0.422D+00 Coeff: -0.623D-05 0.182D-02 0.171D-04 0.206D-02 0.702D-02 0.580D-01 Coeff: 0.182D+00 0.328D+00 0.422D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=6.28D-07 DE= 3.89D-10 OVMax= 1.57D-06 SCF Done: E(RB97D) = -2555.42079191 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0045 KE= 2.544098764086D+03 PE=-2.181768880902D+04 EE= 8.792913041955D+03 Leave Link 502 at Tue Oct 8 18:16:40 2013, MaxMem= 2147483648 cpu: 8610.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125493 LenP2D= 260211. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 18:16:47 2013, MaxMem= 2147483648 cpu: 46.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 18:16:47 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 18:27:41 2013, MaxMem= 2147483648 cpu: 5231.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-5.02907811D-01-2.24825398D-01 8.54562122D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000078919 -0.000341299 -0.001234968 2 15 -0.001621251 0.001617405 0.001486177 3 6 0.000269715 0.000860058 -0.000784345 4 6 0.000572999 -0.000091656 -0.000264340 5 6 -0.000085805 -0.000156299 -0.000006100 6 1 0.000024751 0.000149248 0.000061721 7 6 -0.000259202 -0.000033212 -0.000092454 8 1 0.000051308 0.000013208 -0.000020597 9 6 0.000031576 -0.000264685 -0.000029392 10 1 0.000016685 -0.000089100 -0.000118601 11 6 -0.000045168 -0.000126625 -0.000336905 12 6 -0.000128215 -0.000557672 -0.000351400 13 1 -0.000827625 0.000415396 0.000339533 14 6 0.000228984 -0.000212498 -0.000086083 15 1 0.000223991 0.000075271 0.000006872 16 1 0.000159145 0.000043306 0.000166646 17 1 -0.000045747 -0.000278753 -0.000032513 18 6 0.000108458 -0.000113487 -0.000134931 19 1 0.000061630 -0.000124512 0.000272885 20 1 -0.000186009 0.000132619 0.000019753 21 1 0.000303828 0.000037555 -0.000083856 22 6 0.000456928 -0.000212282 0.000411519 23 1 -0.000015946 -0.000685118 -0.000068398 24 6 0.000047109 0.000149435 -0.000210911 25 1 0.000287887 -0.000130474 -0.000009206 26 1 -0.000073051 -0.000170480 -0.000120909 27 1 -0.000081218 0.000140865 0.000030905 28 6 0.000239797 0.000208005 0.000327308 29 1 -0.000000113 -0.000023331 -0.000199722 30 1 -0.000192869 -0.000243699 -0.000091609 31 1 0.000295562 -0.000003401 0.000107816 32 6 0.001336706 -0.000162160 0.000525802 33 6 -0.000231775 -0.000393130 -0.000185323 34 6 0.000076789 0.000150426 -0.000374450 35 1 -0.000146064 -0.000222007 -0.000639348 36 6 -0.000008129 0.000036780 -0.000106161 37 1 -0.000072917 -0.000039364 0.000032398 38 6 -0.000021542 0.000196946 -0.000130411 39 1 0.000046368 0.000202809 0.000178463 40 6 -0.000412511 0.000004343 0.000016668 41 6 0.000518794 0.000037246 0.000785469 42 1 -0.000183033 0.000063868 -0.000221570 43 6 0.000044459 0.000251748 -0.000488888 44 1 -0.000092824 -0.000189866 0.000152811 45 1 0.000081903 -0.000252132 0.000450176 46 1 -0.000158379 0.000642916 -0.000152703 47 6 0.000013937 0.000117712 0.000476524 48 1 0.000248277 -0.000089646 -0.000061297 49 1 -0.000098078 0.000180209 -0.000211414 50 1 -0.000171968 -0.000342392 0.000532297 51 6 -0.000418688 0.000187609 -0.000655640 52 1 0.000163784 -0.000372460 0.001119952 53 6 -0.000257678 0.000093604 0.000010735 54 1 0.000042103 -0.000147344 0.000190709 55 1 0.000036504 0.000201051 0.000027884 56 1 0.000154646 0.000002797 -0.000173802 57 6 -0.000165333 -0.000392872 -0.000170484 58 1 -0.000299456 0.000147436 -0.000117344 59 1 0.000169031 0.000256862 0.000070316 60 1 -0.000022241 -0.000372051 0.000152360 61 15 -0.000244898 0.001021536 0.000488009 62 6 0.000633510 0.001084527 -0.000881656 63 6 0.000451663 -0.000274358 0.000122650 64 6 0.000121761 0.000045364 -0.000074501 65 1 -0.000019059 0.000106908 0.000052233 66 6 -0.000043144 0.000028962 0.000266966 67 1 0.000033777 0.000014873 -0.000052126 68 6 0.000102477 -0.000112521 0.000048057 69 1 -0.000034232 -0.000186372 0.000067091 70 6 0.000486045 0.000058225 -0.000187757 71 6 0.000394907 -0.000420199 0.000279492 72 1 0.000002975 0.000252629 0.000896362 73 6 0.000016225 -0.000165765 -0.000096993 74 1 -0.000171526 0.000096783 -0.000178486 75 1 0.000076682 0.000238327 0.000149055 76 1 -0.000148585 -0.000451741 0.000427096 77 6 -0.000045884 -0.000210188 -0.000046711 78 1 0.000238646 -0.000063901 -0.000054897 79 1 0.000018231 0.000192362 0.000176508 80 1 -0.000170160 0.000037511 -0.000343260 81 6 0.000414786 -0.000066197 -0.000381463 82 1 0.000549455 -0.000234335 -0.000338493 83 6 0.000164990 0.000321265 -0.000346382 84 1 0.000054700 -0.000287196 -0.000322064 85 1 0.000133423 -0.000085904 0.000242371 86 1 -0.000043113 -0.000088843 -0.000461672 87 6 -0.000247488 -0.000035262 0.000050331 88 1 0.000061660 -0.000000878 -0.000163852 89 1 0.000004531 -0.000263975 0.000192576 90 1 0.000252267 0.000316096 0.000222543 91 6 -0.000183602 0.000510486 -0.000518632 92 6 0.000011450 0.000444959 -0.000435941 93 6 0.000228001 -0.000101949 0.000070344 94 1 0.000095180 0.000104353 0.000123406 95 6 -0.000010396 0.000014117 -0.000078858 96 1 -0.000027292 -0.000006602 0.000096573 97 6 0.000002981 -0.000053731 -0.000163818 98 1 -0.000069720 -0.000138791 -0.000049462 99 6 -0.000264593 0.000117306 -0.000161916 100 6 -0.000120607 -0.000557553 -0.000234483 101 1 -0.000034503 0.000051096 -0.000274870 102 6 -0.000246488 -0.000339090 0.000173408 103 1 -0.000170445 -0.000342439 -0.000787128 104 1 0.000046581 0.000094082 0.000030207 105 1 -0.000188670 0.000090560 0.000117988 106 6 0.000301838 -0.000139532 -0.000344908 107 1 0.000486679 -0.000001993 -0.000107259 108 1 0.000192926 -0.000709019 0.000284636 109 1 -0.000279324 0.000048014 0.000088003 110 6 -0.000131726 -0.000099242 0.000606374 111 1 -0.001407851 0.000483931 0.001010472 112 6 -0.000253953 -0.000073392 0.000216033 113 1 -0.000267534 0.000044004 0.000115766 114 1 0.000036426 -0.000299060 -0.000063964 115 1 -0.000561242 -0.000204257 0.000198889 116 6 -0.000106062 0.000556219 0.000136256 117 1 0.000126568 -0.000050386 0.000207624 118 1 -0.000095824 -0.000152966 -0.000070480 119 1 -0.000223158 0.000060413 0.000077084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621251 RMS 0.000340415 Leave Link 716 at Tue Oct 8 18:27:41 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014036111 RMS 0.001142081 Search for a local minimum. Step number 20 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11421D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 16 20 19 DE= 6.32D-04 DEPred=-8.15D-05 R=-7.75D+00 Trust test=-7.75D+00 RLast= 2.19D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90793. Iteration 1 RMS(Cart)= 0.06789625 RMS(Int)= 0.00038754 Iteration 2 RMS(Cart)= 0.00113055 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000037 ITry= 1 IFail=0 DXMaxC= 2.40D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89647 0.00134 0.00893 0.00000 0.00893 4.90540 R2 4.63734 0.00007 0.00463 0.00000 0.00463 4.64197 R3 3.54726 0.00134 0.00648 0.00000 0.00648 3.55374 R4 3.53847 0.00068 0.00256 0.00000 0.00256 3.54104 R5 2.69431 -0.00015 -0.00157 0.00000 -0.00157 2.69274 R6 2.68488 0.00206 0.00125 0.00000 0.00125 2.68613 R7 2.64672 -0.00022 -0.00072 0.00000 -0.00072 2.64600 R8 2.88287 -0.00036 -0.00114 0.00000 -0.00114 2.88173 R9 2.05485 0.00016 0.00005 0.00000 0.00005 2.05490 R10 2.63378 -0.00042 -0.00101 0.00000 -0.00101 2.63277 R11 2.05795 0.00005 -0.00002 0.00000 -0.00002 2.05793 R12 2.62896 -0.00039 -0.00070 0.00000 -0.00070 2.62826 R13 2.05745 0.00010 -0.00006 0.00000 -0.00006 2.05739 R14 2.65078 -0.00007 -0.00005 0.00000 -0.00005 2.65073 R15 2.88293 0.00041 -0.00057 0.00000 -0.00057 2.88236 R16 2.07031 0.00073 0.00082 0.00000 0.00082 2.07113 R17 2.91421 -0.00032 0.00026 0.00000 0.00026 2.91447 R18 2.90619 0.00012 0.00089 0.00000 0.00089 2.90708 R19 2.07563 0.00021 0.00049 0.00000 0.00049 2.07612 R20 2.07492 -0.00002 0.00077 0.00000 0.00077 2.07569 R21 2.07566 0.00020 0.00031 0.00000 0.00031 2.07598 R22 2.07336 0.00030 0.00068 0.00000 0.00068 2.07404 R23 2.07491 0.00023 0.00061 0.00000 0.00061 2.07552 R24 2.07520 0.00029 0.00060 0.00000 0.00060 2.07580 R25 2.05949 -0.00004 -0.00052 0.00000 -0.00052 2.05896 R26 2.91196 -0.00018 -0.00023 0.00000 -0.00023 2.91173 R27 2.91460 0.00002 0.00030 0.00000 0.00030 2.91491 R28 2.07598 0.00030 0.00056 0.00000 0.00056 2.07653 R29 2.07548 0.00021 0.00046 0.00000 0.00046 2.07594 R30 2.06858 0.00010 0.00044 0.00000 0.00044 2.06902 R31 2.07458 0.00012 0.00044 0.00000 0.00044 2.07502 R32 2.07573 0.00031 0.00087 0.00000 0.00087 2.07660 R33 2.07359 0.00030 0.00046 0.00000 0.00046 2.07405 R34 2.68706 0.00008 -0.00090 0.00000 -0.00090 2.68616 R35 2.69648 0.00046 -0.00239 0.00000 -0.00239 2.69409 R36 2.65055 -0.00087 -0.00077 0.00000 -0.00077 2.64977 R37 2.87500 -0.00129 -0.00268 0.00000 -0.00268 2.87232 R38 2.05439 0.00046 0.00060 0.00000 0.00060 2.05499 R39 2.62982 -0.00034 -0.00098 0.00000 -0.00098 2.62884 R40 2.05758 0.00006 -0.00003 0.00000 -0.00003 2.05754 R41 2.62807 0.00003 -0.00007 0.00000 -0.00007 2.62801 R42 2.05673 0.00019 0.00003 0.00000 0.00003 2.05675 R43 2.64782 -0.00003 -0.00060 0.00000 -0.00060 2.64722 R44 2.89019 -0.00037 -0.00206 0.00000 -0.00206 2.88814 R45 2.08082 0.00007 -0.00035 0.00000 -0.00035 2.08047 R46 2.90186 0.00026 0.00048 0.00000 0.00048 2.90234 R47 2.90780 -0.00018 0.00046 0.00000 0.00046 2.90826 R48 2.07543 0.00025 0.00035 0.00000 0.00035 2.07577 R49 2.07199 -0.00044 -0.00019 0.00000 -0.00019 2.07179 R50 2.06977 0.00056 0.00153 0.00000 0.00153 2.07130 R51 2.07256 0.00026 0.00059 0.00000 0.00059 2.07315 R52 2.07416 0.00024 0.00073 0.00000 0.00073 2.07489 R53 2.07357 0.00055 0.00077 0.00000 0.00077 2.07434 R54 2.06599 -0.00102 -0.00084 0.00000 -0.00084 2.06515 R55 2.91130 -0.00005 0.00031 0.00000 0.00031 2.91160 R56 2.91372 0.00001 0.00014 0.00000 0.00014 2.91386 R57 2.07635 0.00024 0.00057 0.00000 0.00057 2.07692 R58 2.07558 0.00019 0.00054 0.00000 0.00054 2.07613 R59 2.06852 0.00022 0.00111 0.00000 0.00111 2.06963 R60 2.07353 0.00035 0.00077 0.00000 0.00077 2.07430 R61 2.07542 0.00031 0.00084 0.00000 0.00084 2.07626 R62 2.07459 0.00036 0.00054 0.00000 0.00054 2.07513 R63 3.48703 -0.00019 -0.00248 0.00000 -0.00248 3.48455 R64 3.49529 0.00232 0.00042 0.00000 0.00042 3.49571 R65 2.69017 -0.00156 -0.00240 0.00000 -0.00240 2.68778 R66 2.69176 0.00109 -0.00051 0.00000 -0.00051 2.69125 R67 2.64529 -0.00028 -0.00073 0.00000 -0.00073 2.64456 R68 2.87778 0.00014 -0.00125 0.00000 -0.00125 2.87653 R69 2.05703 0.00007 -0.00016 0.00000 -0.00016 2.05687 R70 2.63197 -0.00002 -0.00035 0.00000 -0.00035 2.63163 R71 2.05781 0.00004 -0.00005 0.00000 -0.00005 2.05776 R72 2.62993 0.00021 -0.00022 0.00000 -0.00022 2.62971 R73 2.05628 0.00012 0.00003 0.00000 0.00003 2.05632 R74 2.64945 -0.00006 -0.00034 0.00000 -0.00034 2.64911 R75 2.88612 0.00023 -0.00147 0.00000 -0.00147 2.88465 R76 2.06803 0.00074 0.00020 0.00000 0.00020 2.06823 R77 2.91000 0.00017 0.00103 0.00000 0.00103 2.91103 R78 2.91014 0.00012 0.00019 0.00000 0.00019 2.91033 R79 2.07638 0.00026 0.00053 0.00000 0.00053 2.07691 R80 2.07470 0.00028 0.00075 0.00000 0.00075 2.07544 R81 2.06865 0.00061 0.00080 0.00000 0.00080 2.06945 R82 2.07350 0.00025 0.00061 0.00000 0.00061 2.07411 R83 2.07542 0.00026 0.00071 0.00000 0.00071 2.07613 R84 2.07425 0.00038 0.00093 0.00000 0.00093 2.07518 R85 2.06909 -0.00029 -0.00043 0.00000 -0.00043 2.06866 R86 2.91495 -0.00002 -0.00011 0.00000 -0.00011 2.91484 R87 2.91258 -0.00005 -0.00012 0.00000 -0.00012 2.91246 R88 2.06946 -0.00027 0.00110 0.00000 0.00110 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D255 -3.12548 -0.00012 -0.00111 0.00000 -0.00111 -3.12658 D256 0.02634 0.00018 0.00207 0.00000 0.00207 0.02841 D257 0.00613 -0.00011 0.00079 0.00000 0.00079 0.00692 D258 -3.12524 0.00019 0.00396 0.00000 0.00396 -3.12128 D259 3.11975 -0.00050 -0.00298 0.00000 -0.00297 3.11678 D260 -0.02109 -0.00019 0.00040 0.00000 0.00040 -0.02069 D261 -0.01161 -0.00020 0.00020 0.00000 0.00020 -0.01141 D262 3.13073 0.00011 0.00358 0.00000 0.00358 3.13431 D263 -0.02390 -0.00009 -0.00269 0.00000 -0.00269 -0.02659 D264 3.12998 -0.00115 -0.00731 0.00000 -0.00731 3.12267 D265 3.11844 0.00022 0.00065 0.00000 0.00065 3.11909 D266 -0.01087 -0.00085 -0.00397 0.00000 -0.00397 -0.01484 D267 0.16655 -0.00043 -0.00821 0.00000 -0.00821 0.15834 D268 -1.90996 -0.00155 -0.00823 0.00000 -0.00823 -1.91818 D269 2.21536 -0.00069 -0.00556 0.00000 -0.00556 2.20980 D270 -2.98798 0.00063 -0.00335 0.00000 -0.00335 -2.99134 D271 1.21869 -0.00049 -0.00337 0.00000 -0.00337 1.21533 D272 -0.93917 0.00037 -0.00070 0.00000 -0.00070 -0.93987 D273 -1.01240 0.00052 0.00272 0.00000 0.00272 -1.00968 D274 -3.11475 0.00053 0.00336 0.00000 0.00336 -3.11140 D275 1.09105 0.00041 0.00266 0.00000 0.00266 1.09371 D276 1.07697 -0.00015 0.00307 0.00000 0.00307 1.08004 D277 -1.02539 -0.00014 0.00370 0.00000 0.00370 -1.02168 D278 -3.10277 -0.00026 0.00301 0.00000 0.00301 -3.09976 D279 3.11850 -0.00028 0.00380 0.00000 0.00380 3.12230 D280 1.01615 -0.00027 0.00443 0.00000 0.00443 1.02058 D281 -1.06123 -0.00039 0.00374 0.00000 0.00374 -1.05750 D282 3.14009 0.00020 0.00548 0.00000 0.00548 -3.13761 D283 1.05231 0.00037 0.00593 0.00000 0.00593 1.05824 D284 -1.06422 0.00029 0.00556 0.00000 0.00556 -1.05867 D285 1.06729 -0.00004 0.00335 0.00000 0.00335 1.07063 D286 -1.02050 0.00013 0.00380 0.00000 0.00380 -1.01670 D287 -3.13703 0.00005 0.00342 0.00000 0.00342 -3.13361 D288 -0.98244 -0.00039 0.00378 0.00000 0.00378 -0.97866 D289 -3.07022 -0.00022 0.00423 0.00000 0.00423 -3.06599 D290 1.09643 -0.00030 0.00386 0.00000 0.00386 1.10029 D291 -1.08514 0.00043 -0.01057 0.00000 -0.01057 -1.09570 D292 3.12116 0.00056 -0.01123 0.00000 -0.01123 3.10994 D293 1.01615 0.00045 -0.01014 0.00000 -0.01014 1.00601 D294 3.12913 -0.00033 -0.01168 0.00000 -0.01168 3.11745 D295 1.05224 -0.00020 -0.01234 0.00000 -0.01234 1.03990 D296 -1.05277 -0.00032 -0.01125 0.00000 -0.01125 -1.06402 D297 1.09221 -0.00043 -0.01308 0.00000 -0.01308 1.07913 D298 -0.98468 -0.00030 -0.01374 0.00000 -0.01374 -0.99842 D299 -3.08969 -0.00041 -0.01266 0.00000 -0.01266 -3.10234 D300 -0.90930 0.00027 0.00465 0.00000 0.00465 -0.90465 D301 -3.00715 0.00026 0.00418 0.00000 0.00418 -3.00298 D302 1.20044 0.00025 0.00440 0.00000 0.00440 1.20483 D303 1.14986 -0.00025 0.00616 0.00000 0.00616 1.15603 D304 -0.94799 -0.00027 0.00569 0.00000 0.00569 -0.94229 D305 -3.02359 -0.00027 0.00591 0.00000 0.00591 -3.01767 D306 -3.07776 -0.00004 0.00527 0.00000 0.00528 -3.07248 D307 1.10758 -0.00006 0.00480 0.00000 0.00480 1.11238 D308 -0.96802 -0.00007 0.00502 0.00000 0.00502 -0.96300 Item Value Threshold Converged? Maximum Force 0.014036 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.239586 0.001800 NO RMS Displacement 0.068090 0.001200 NO Predicted change in Energy=-1.193254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 18:27:43 2013, MaxMem= 2147483648 cpu: 13.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.60D-02 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 50 0 0.105637 -0.567103 -1.498024 2 15 0 1.862134 0.370898 0.167261 3 6 0 3.211016 0.443554 -1.141071 4 6 0 3.622853 1.731476 -1.590609 5 6 0 4.665975 1.834701 -2.518946 6 1 0 4.983913 2.816696 -2.861073 7 6 0 5.316661 0.701510 -3.002163 8 1 0 6.139453 0.800734 -3.708641 9 6 0 4.898764 -0.557171 -2.583298 10 1 0 5.393587 -1.445363 -2.972639 11 6 0 3.840889 -0.713230 -1.675482 12 6 0 2.926075 3.002007 -1.115509 13 1 0 2.534026 2.801439 -0.111881 14 6 0 1.709953 3.308195 -2.013229 15 1 0 2.029383 3.465572 -3.052555 16 1 0 1.191615 4.211971 -1.665355 17 1 0 0.991310 2.477429 -1.998567 18 6 0 3.841842 4.233354 -1.007317 19 1 0 4.741129 4.007528 -0.420060 20 1 0 3.298015 5.049973 -0.513666 21 1 0 4.157329 4.598613 -1.994070 22 6 0 3.432942 -2.142206 -1.331838 23 1 0 2.541626 -2.104719 -0.706310 24 6 0 4.525513 -2.861059 -0.517181 25 1 0 5.455373 -2.928882 -1.098769 26 1 0 4.201841 -3.880330 -0.265962 27 1 0 4.731454 -2.325457 0.415274 28 6 0 3.063318 -2.949812 -2.592973 29 1 0 2.279239 -2.442108 -3.170192 30 1 0 2.695185 -3.944287 -2.304774 31 1 0 3.933352 -3.087838 -3.247641 32 6 0 2.619723 -0.786722 1.431080 33 6 0 2.100219 -2.052304 1.817026 34 6 0 2.775358 -2.807868 2.786290 35 1 0 2.371603 -3.773562 3.081211 36 6 0 3.955178 -2.356712 3.369134 37 1 0 4.473232 -2.967314 4.106887 38 6 0 4.457335 -1.112379 3.003799 39 1 0 5.374679 -0.745449 3.460342 40 6 0 3.802901 -0.305363 2.064217 41 6 0 0.811756 -2.630483 1.254998 42 1 0 0.642934 -2.156016 0.275996 43 6 0 -0.382777 -2.257200 2.145277 44 1 0 -0.241075 -2.675255 3.151134 45 1 0 -1.316341 -2.656825 1.732082 46 1 0 -0.486923 -1.169553 2.232319 47 6 0 0.851173 -4.144390 0.981110 48 1 0 1.733116 -4.414875 0.387339 49 1 0 -0.049895 -4.437592 0.426427 50 1 0 0.869965 -4.725964 1.911888 51 6 0 4.423775 1.062383 1.782092 52 1 0 3.747654 1.618926 1.128335 53 6 0 5.773335 0.928311 1.050903 54 1 0 6.495146 0.379929 1.672353 55 1 0 6.189511 1.922984 0.840119 56 1 0 5.651849 0.396342 0.101318 57 6 0 4.566518 1.898875 3.069535 58 1 0 3.598150 2.004694 3.575455 59 1 0 4.943617 2.900819 2.822413 60 1 0 5.271602 1.437250 3.773529 61 15 0 -1.878718 0.190788 -0.264351 62 6 0 -3.445932 -0.319276 -1.091279 63 6 0 -4.373911 0.688926 -1.472526 64 6 0 -5.584753 0.316019 -2.066861 65 1 0 -6.297965 1.090372 -2.343310 66 6 0 -5.881824 -1.020724 -2.320222 67 1 0 -6.824518 -1.294476 -2.791538 68 6 0 -4.962776 -2.004856 -1.969035 69 1 0 -5.193892 -3.048814 -2.171074 70 6 0 -3.748956 -1.687762 -1.343517 71 6 0 -4.111742 2.171477 -1.248064 72 1 0 -3.067455 2.272354 -0.936409 73 6 0 -4.996225 2.732193 -0.118344 74 1 0 -6.059023 2.639727 -0.382598 75 1 0 -4.772871 3.795111 0.044543 76 1 0 -4.821237 2.195176 0.819873 77 6 0 -4.270522 2.994542 -2.540041 78 1 0 -3.633585 2.595876 -3.340066 79 1 0 -3.985400 4.038846 -2.352575 80 1 0 -5.310099 2.989263 -2.893817 81 6 0 -2.834247 -2.851743 -0.971180 82 1 0 -2.020920 -2.455400 -0.354935 83 6 0 -3.550117 -3.930333 -0.132506 84 1 0 -4.007537 -3.497650 0.764210 85 1 0 -2.826306 -4.695043 0.180491 86 1 0 -4.337599 -4.431807 -0.710145 87 6 0 -2.204499 -3.485027 -2.227239 88 1 0 -2.982376 -3.923664 -2.866863 89 1 0 -1.502300 -4.281403 -1.942018 90 1 0 -1.660439 -2.736702 -2.817474 91 6 0 -2.329771 1.036671 1.317730 92 6 0 -1.844571 2.344635 1.600739 93 6 0 -2.355236 3.025336 2.714373 94 1 0 -1.997277 4.032104 2.919043 95 6 0 -3.307230 2.452611 3.550850 96 1 0 -3.698003 3.008382 4.401679 97 6 0 -3.742202 1.155822 3.297066 98 1 0 -4.469445 0.690859 3.959355 99 6 0 -3.261186 0.423605 2.204413 100 6 0 -0.802268 3.085037 0.765911 101 1 0 -0.458915 2.425563 -0.037742 102 6 0 -1.389528 4.360257 0.124282 103 1 0 -2.255069 4.139197 -0.509483 104 1 0 -0.626375 4.852530 -0.492956 105 1 0 -1.707960 5.069431 0.900243 106 6 0 0.427236 3.452507 1.622629 107 1 0 1.161484 3.986434 1.006737 108 1 0 0.904729 2.552450 2.025197 109 1 0 0.142838 4.110153 2.454832 110 6 0 -3.787668 -0.996627 2.037236 111 1 0 -3.209686 -1.478366 1.245369 112 6 0 -5.274430 -0.997116 1.628748 113 1 0 -5.878824 -0.538400 2.423593 114 1 0 -5.629129 -2.025901 1.481172 115 1 0 -5.436403 -0.439653 0.701796 116 6 0 -3.592286 -1.838324 3.315590 117 1 0 -2.555780 -1.797009 3.666561 118 1 0 -3.851076 -2.886324 3.111810 119 1 0 -4.245245 -1.484724 4.124208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0750244 0.0418885 0.0393003 Leave Link 202 at Tue Oct 8 18:27:43 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7926.3279155872 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3397986453 Hartrees. Nuclear repulsion after empirical dispersion term = 7925.9881169419 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 18:27:43 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125572 LenP2D= 260365. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 3.99D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1448 1448 1448 1449 1449 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 18:27:56 2013, MaxMem= 2147483648 cpu: 100.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 18:27:57 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Lowest energy guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001037 0.000010 0.000043 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009693 -0.000130 -0.000371 Ang= 1.11 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 9.21D-02 Max alpha theta= 1.322 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 18:28:13 2013, MaxMem= 2147483648 cpu: 130.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41969394572 DIIS: error= 3.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41969394572 IErMin= 1 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 72.475 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=2.86D-02 OVMax= 1.40D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.16D-04 CP: 1.00D+00 E= -2555.42010712117 Delta-E= -0.000413175456 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42010712117 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-02 0.992D+00 Coeff: 0.822D-02 0.992D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=5.73D-03 DE=-4.13D-04 OVMax= 4.84D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.75D-05 CP: 1.00D+00 9.89D-01 E= -2555.42006639409 Delta-E= 0.000040727080 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42010712117 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02 0.442D+00 0.557D+00 Coeff: 0.113D-02 0.442D+00 0.557D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=7.46D-04 DE= 4.07D-05 OVMax= 6.15D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42116438261 Delta-E= -0.001097988517 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42116438261 IErMin= 1 ErrMin= 4.02D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=7.46D-04 DE=-1.10D-03 OVMax= 2.97D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.11D-04 CP: 9.89D-01 E= -2555.42141129873 Delta-E= -0.000246916121 Rises=F Damp=F DIIS: error= 9.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42141129873 IErMin= 2 ErrMin= 9.61D-05 ErrMax= 9.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 2.76D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-01 0.939D+00 Coeff: 0.613D-01 0.939D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=3.87D-03 DE=-2.47D-04 OVMax= 8.25D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 9.89D-01 1.00D+00 E= -2555.42120655766 Delta-E= 0.000204741076 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42141129873 IErMin= 2 ErrMin= 9.61D-05 ErrMax= 3.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.44D-05 IDIUse=3 WtCom= 3.46D-01 WtEn= 6.54D-01 Coeff-Com: 0.214D-02 0.776D+00 0.222D+00 Coeff-En: 0.000D+00 0.852D+00 0.148D+00 Coeff: 0.738D-03 0.825D+00 0.174D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=2.27D-03 DE= 2.05D-04 OVMax= 5.91D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 9.89D-01 1.00D+00 4.15D-01 E= -2555.42141819740 Delta-E= -0.000211639745 Rises=F Damp=F DIIS: error= 6.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42141819740 IErMin= 4 ErrMin= 6.52D-05 ErrMax= 6.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-06 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.568D+00 0.870D-01 0.346D+00 Coeff: -0.165D-03 0.568D+00 0.870D-01 0.346D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=5.17D-04 DE=-2.12D-04 OVMax= 8.38D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.47D-07 CP: 9.89D-01 1.00D+00 2.66D-01 5.57D-01 E= -2555.42142979194 Delta-E= -0.000011594542 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42142979194 IErMin= 5 ErrMin= 4.99D-06 ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-08 BMatP= 9.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-03 0.312D+00 0.363D-01 0.234D+00 0.419D+00 Coeff: -0.241D-03 0.312D+00 0.363D-01 0.234D+00 0.419D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=8.70D-05 DE=-1.16D-05 OVMax= 1.25D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 9.89D-01 1.00D+00 2.51D-01 5.22D-01 7.39D-01 E= -2555.42142989641 Delta-E= -0.000000104472 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42142989641 IErMin= 6 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-09 BMatP= 8.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.141D+00 0.133D-01 0.116D+00 0.271D+00 0.460D+00 Coeff: -0.136D-03 0.141D+00 0.133D-01 0.116D+00 0.271D+00 0.460D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.85D-08 MaxDP=1.41D-05 DE=-1.04D-07 OVMax= 3.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.55D-08 CP: 9.89D-01 1.00D+00 2.48D-01 5.19D-01 7.15D-01 CP: 8.47D-01 E= -2555.42142990351 Delta-E= -0.000000007094 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42142990351 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 8.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-04 0.573D-01 0.464D-02 0.495D-01 0.132D+00 0.340D+00 Coeff-Com: 0.416D+00 Coeff: -0.663D-04 0.573D-01 0.464D-02 0.495D-01 0.132D+00 0.340D+00 Coeff: 0.416D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=4.60D-06 DE=-7.09D-09 OVMax= 1.54D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 9.89D-01 1.00D+00 2.49D-01 5.25D-01 7.17D-01 CP: 8.72D-01 7.16D-01 E= -2555.42142990593 Delta-E= -0.000000002427 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42142990593 IErMin= 8 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-04 0.107D-01 0.447D-03 0.108D-01 0.404D-01 0.159D+00 Coeff-Com: 0.324D+00 0.454D+00 Coeff: -0.182D-04 0.107D-01 0.447D-03 0.108D-01 0.404D-01 0.159D+00 Coeff: 0.324D+00 0.454D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.69D-06 DE=-2.43D-09 OVMax= 8.57D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 9.89D-01 1.00D+00 2.49D-01 5.22D-01 7.20D-01 CP: 8.81D-01 8.03D-01 6.24D-01 E= -2555.42142990540 Delta-E= 0.000000000531 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2555.42142990593 IErMin= 9 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 4.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-05 0.172D-02-0.781D-04 0.235D-02 0.140D-01 0.731D-01 Coeff-Com: 0.176D+00 0.322D+00 0.411D+00 Coeff: -0.646D-05 0.172D-02-0.781D-04 0.235D-02 0.140D-01 0.731D-01 Coeff: 0.176D+00 0.322D+00 0.411D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.55D-09 MaxDP=9.88D-07 DE= 5.31D-10 OVMax= 2.37D-06 SCF Done: E(RB97D) = -2555.42142991 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0045 KE= 2.544097896747D+03 PE=-2.181916293231D+04 EE= 8.793655488717D+03 Leave Link 502 at Tue Oct 8 18:45:30 2013, MaxMem= 2147483648 cpu: 8277.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125572 LenP2D= 260365. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 18:45:36 2013, MaxMem= 2147483648 cpu: 46.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 18:45:36 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 18:56:29 2013, MaxMem= 2147483648 cpu: 5222.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.81153087D-01-2.35188329D-01 1.19273258D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000045027 0.000207783 -0.000017031 2 15 0.000145303 -0.000263610 -0.000169951 3 6 -0.000284434 -0.000003446 -0.000123106 4 6 -0.000064706 0.000134276 0.000001045 5 6 0.000007169 0.000079931 0.000022191 6 1 0.000043729 0.000067512 0.000016148 7 6 0.000144161 -0.000001701 0.000008196 8 1 0.000074474 -0.000001632 0.000011391 9 6 0.000030070 -0.000089500 -0.000051998 10 1 0.000046446 -0.000084590 -0.000015907 11 6 0.000038696 -0.000157863 -0.000068955 12 6 0.000014479 0.000187628 0.000038636 13 1 -0.000033800 -0.000077405 -0.000018479 14 6 0.000023341 -0.000034446 0.000055185 15 1 0.000044807 0.000023048 -0.000044921 16 1 0.000034993 0.000017238 0.000002623 17 1 -0.000057069 -0.000042781 -0.000045061 18 6 -0.000011405 -0.000067962 -0.000024626 19 1 0.000015080 -0.000029949 0.000050478 20 1 -0.000025843 0.000040775 0.000009142 21 1 0.000054078 0.000020537 -0.000020395 22 6 -0.000022783 -0.000139529 0.000016079 23 1 -0.000098690 0.000008886 0.000047264 24 6 -0.000031327 0.000030120 -0.000023860 25 1 0.000066903 -0.000009486 0.000025083 26 1 -0.000015693 -0.000065981 -0.000029455 27 1 0.000009569 0.000008500 0.000043385 28 6 -0.000000820 -0.000014831 0.000010224 29 1 0.000000877 0.000050133 -0.000035663 30 1 -0.000020203 -0.000040717 -0.000011374 31 1 0.000069926 -0.000005134 0.000015814 32 6 0.000027749 0.000395020 -0.000062917 33 6 -0.000157200 -0.000217475 -0.000085467 34 6 0.000013759 -0.000040173 -0.000139670 35 1 -0.000016395 -0.000087494 -0.000012529 36 6 0.000000810 -0.000085299 0.000159977 37 1 -0.000012475 -0.000067234 0.000039451 38 6 0.000010615 0.000009964 0.000074068 39 1 0.000012947 0.000001970 0.000090579 40 6 0.000098252 0.000078148 0.000051319 41 6 0.000026102 0.000059919 -0.000111114 42 1 0.000112110 -0.000003529 -0.000006831 43 6 0.000081836 0.000046150 -0.000010105 44 1 0.000003371 -0.000081878 0.000059376 45 1 0.000012212 0.000041689 -0.000081699 46 1 0.000000259 -0.000007414 -0.000014424 47 6 -0.000046289 0.000072717 0.000002276 48 1 0.000035301 -0.000069492 -0.000013897 49 1 -0.000036030 -0.000004096 -0.000031192 50 1 -0.000099429 -0.000006059 0.000053644 51 6 0.000100379 0.000066959 0.000117648 52 1 -0.000086584 -0.000012334 0.000032009 53 6 -0.000054752 0.000039764 -0.000031702 54 1 -0.000006666 -0.000047856 0.000038915 55 1 0.000026305 0.000038475 0.000033763 56 1 0.000028851 -0.000025005 0.000010439 57 6 0.000005815 -0.000007928 -0.000046894 58 1 -0.000047821 0.000003798 0.000013582 59 1 0.000018928 0.000034421 0.000019188 60 1 0.000005366 -0.000070003 0.000050231 61 15 -0.000012434 -0.000056669 0.000281567 62 6 0.000261647 0.000060548 -0.000000197 63 6 0.000061012 0.000092493 0.000045032 64 6 -0.000000460 0.000089039 -0.000036087 65 1 -0.000015034 0.000085315 -0.000057039 66 6 -0.000034783 0.000031068 -0.000163466 67 1 -0.000030997 0.000006345 -0.000069690 68 6 -0.000013402 -0.000091560 -0.000000669 69 1 -0.000003350 -0.000046150 -0.000065587 70 6 0.000082029 -0.000039144 -0.000105198 71 6 -0.000102046 0.000146340 0.000063716 72 1 0.000115170 0.000057783 0.000123054 73 6 0.000100004 -0.000019750 0.000040749 74 1 -0.000031436 -0.000002228 -0.000054145 75 1 -0.000016632 0.000050940 0.000020900 76 1 -0.000039029 -0.000021068 0.000003940 77 6 -0.000012898 0.000003837 0.000012508 78 1 0.000051605 -0.000021518 -0.000014812 79 1 -0.000004305 0.000038789 0.000029958 80 1 -0.000003562 0.000033791 -0.000033655 81 6 -0.000072772 -0.000155833 0.000021889 82 1 -0.000083176 0.000017346 0.000134656 83 6 0.000009529 0.000015543 -0.000024179 84 1 -0.000126286 0.000074183 0.000017607 85 1 -0.000012748 -0.000049246 0.000008377 86 1 0.000003325 -0.000002579 -0.000026929 87 6 0.000027604 0.000034109 0.000032224 88 1 -0.000030206 -0.000004998 -0.000067224 89 1 0.000029641 -0.000037339 -0.000007342 90 1 0.000027699 0.000023196 -0.000022896 91 6 0.000197377 0.000087334 -0.000137063 92 6 0.000078220 -0.000017676 0.000022477 93 6 -0.000002230 0.000054312 0.000055329 94 1 -0.000002660 0.000071578 0.000040337 95 6 -0.000129476 0.000071142 0.000087096 96 1 -0.000059057 0.000034721 0.000036261 97 6 -0.000082694 -0.000078360 -0.000025997 98 1 -0.000080392 -0.000047560 -0.000001697 99 6 0.000011015 -0.000051306 -0.000153420 100 6 0.000058370 0.000102696 -0.000004641 101 1 0.000058960 -0.000027992 -0.000016222 102 6 -0.000019722 -0.000031125 -0.000004854 103 1 -0.000030439 -0.000053928 -0.000159443 104 1 -0.000016016 0.000012770 0.000013751 105 1 -0.000054407 0.000035219 0.000023223 106 6 -0.000021815 -0.000026646 -0.000032659 107 1 0.000042035 0.000003676 0.000044339 108 1 0.000012365 0.000022919 0.000018535 109 1 -0.000017315 0.000027759 0.000043794 110 6 -0.000105816 -0.000110825 0.000008041 111 1 -0.000120625 -0.000079772 0.000142232 112 6 0.000074088 -0.000072409 -0.000012059 113 1 -0.000053081 0.000004230 0.000006427 114 1 0.000029447 -0.000101248 -0.000029799 115 1 -0.000004276 0.000031694 0.000001010 116 6 -0.000031136 0.000043416 0.000054250 117 1 -0.000002942 -0.000011527 0.000042334 118 1 0.000001364 -0.000039126 -0.000048891 119 1 -0.000062483 0.000031917 0.000030121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395020 RMS 0.000070949 Leave Link 716 at Tue Oct 8 18:56:30 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039918 RMS 0.000134082 Search for a local minimum. Step number 21 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13408D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 16 20 19 21 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00207 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00232 Eigenvalues --- 0.00239 0.00336 0.00356 0.00367 0.00381 Eigenvalues --- 0.00405 0.00418 0.00464 0.00581 0.00798 Eigenvalues --- 0.01063 0.01082 0.01161 0.01190 0.01204 Eigenvalues --- 0.01207 0.01228 0.01249 0.01288 0.01331 Eigenvalues --- 0.01372 0.01534 0.01691 0.01718 0.01766 Eigenvalues --- 0.01854 0.01917 0.01930 0.01958 0.02041 Eigenvalues --- 0.02045 0.02047 0.02052 0.02054 0.02060 Eigenvalues --- 0.02062 0.02066 0.02083 0.02085 0.02094 Eigenvalues --- 0.02096 0.02114 0.02118 0.02130 0.02131 Eigenvalues --- 0.02492 0.03154 0.03469 0.03575 0.03604 Eigenvalues --- 0.03644 0.03687 0.03779 0.03824 0.03946 Eigenvalues --- 0.04539 0.04762 0.04796 0.04816 0.04844 Eigenvalues --- 0.04863 0.04894 0.04921 0.05019 0.05217 Eigenvalues --- 0.05327 0.05351 0.05358 0.05361 0.05376 Eigenvalues --- 0.05399 0.05402 0.05405 0.05416 0.05420 Eigenvalues --- 0.05433 0.05438 0.05443 0.05471 0.05474 Eigenvalues --- 0.05480 0.05495 0.05501 0.05510 0.05541 Eigenvalues --- 0.05553 0.05562 0.05565 0.05568 0.05570 Eigenvalues --- 0.05571 0.05574 0.05575 0.05582 0.05590 Eigenvalues --- 0.05592 0.05594 0.05599 0.05613 0.05623 Eigenvalues --- 0.05645 0.05670 0.05798 0.05911 0.07046 Eigenvalues --- 0.07523 0.08467 0.09491 0.10727 0.12885 Eigenvalues --- 0.14658 0.15497 0.15981 0.15989 0.15993 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16013 0.16024 Eigenvalues --- 0.16043 0.16054 0.16082 0.16101 0.16156 Eigenvalues --- 0.16264 0.16634 0.16749 0.16934 0.16955 Eigenvalues --- 0.16978 0.17330 0.17513 0.17754 0.18240 Eigenvalues --- 0.18326 0.18356 0.18440 0.18475 0.18759 Eigenvalues --- 0.19021 0.19627 0.20616 0.21098 0.21789 Eigenvalues --- 0.22094 0.22096 0.22132 0.22229 0.22429 Eigenvalues --- 0.22781 0.23442 0.23458 0.23478 0.23495 Eigenvalues --- 0.24221 0.24415 0.24810 0.24875 0.24906 Eigenvalues --- 0.24912 0.24942 0.24957 0.24979 0.24992 Eigenvalues --- 0.25875 0.26289 0.27758 0.27956 0.27973 Eigenvalues --- 0.27995 0.28022 0.28030 0.28048 0.28084 Eigenvalues --- 0.28110 0.28138 0.28157 0.28183 0.28205 Eigenvalues --- 0.28231 0.28266 0.28354 0.28390 0.29153 Eigenvalues --- 0.29261 0.29430 0.29570 0.29738 0.29804 Eigenvalues --- 0.30199 0.30848 0.31364 0.33114 0.33182 Eigenvalues --- 0.33253 0.33317 0.33349 0.33351 0.33362 Eigenvalues --- 0.33367 0.33372 0.33385 0.33392 0.33397 Eigenvalues --- 0.33401 0.33405 0.33406 0.33411 0.33412 Eigenvalues --- 0.33414 0.33419 0.33424 0.33429 0.33430 Eigenvalues --- 0.33432 0.33437 0.33439 0.33444 0.33446 Eigenvalues --- 0.33455 0.33456 0.33472 0.33475 0.33489 Eigenvalues --- 0.33493 0.33497 0.33499 0.33513 0.33518 Eigenvalues --- 0.33551 0.33567 0.33589 0.33607 0.33649 Eigenvalues --- 0.33692 0.33723 0.33758 0.33787 0.33807 Eigenvalues --- 0.33841 0.33881 0.33892 0.33995 0.34146 Eigenvalues --- 0.34283 0.34333 0.34535 0.34548 0.34556 Eigenvalues --- 0.34560 0.34576 0.34614 0.34629 0.34641 Eigenvalues --- 0.34653 0.34669 0.34723 0.34763 0.34943 Eigenvalues --- 0.35081 0.36531 0.37913 0.38654 0.38914 Eigenvalues --- 0.39383 0.39895 0.40392 0.40879 0.42098 Eigenvalues --- 0.42222 0.42444 0.42665 0.43707 0.44222 Eigenvalues --- 0.44408 0.44454 0.44519 0.44633 0.44670 Eigenvalues --- 0.44691 0.45271 0.45767 0.45781 0.45897 Eigenvalues --- 0.45937 0.50744 0.60861 0.84935 1.02320 Eigenvalues --- 3.15057 RFO step: Lambda=-1.25177734D-04 EMin= 1.34364540D-03 Quartic linear search produced a step of 0.24071. Iteration 1 RMS(Cart)= 0.05172644 RMS(Int)= 0.00039946 Iteration 2 RMS(Cart)= 0.00083826 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000947 ITry= 1 IFail=0 DXMaxC= 2.57D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90540 -0.00006 -0.00022 -0.00675 -0.00697 4.89843 R2 4.64197 0.00022 -0.00011 -0.00517 -0.00529 4.63668 R3 3.55374 0.00004 -0.00016 -0.00521 -0.00537 3.54837 R4 3.54104 0.00003 -0.00006 -0.00261 -0.00267 3.53836 R5 2.69274 0.00026 0.00004 0.00135 0.00139 2.69413 R6 2.68613 0.00037 -0.00003 -0.00018 -0.00020 2.68592 R7 2.64600 0.00018 0.00002 0.00059 0.00061 2.64661 R8 2.88173 0.00004 0.00003 0.00091 0.00094 2.88267 R9 2.05490 0.00008 0.00000 0.00009 0.00009 2.05499 R10 2.63277 0.00019 0.00002 0.00085 0.00087 2.63364 R11 2.05793 0.00007 0.00000 0.00008 0.00008 2.05801 R12 2.62826 0.00017 0.00002 0.00064 0.00066 2.62891 R13 2.05739 0.00009 0.00000 0.00016 0.00016 2.05755 R14 2.65073 0.00016 0.00000 0.00011 0.00011 2.65084 R15 2.88236 0.00011 0.00001 0.00056 0.00057 2.88294 R16 2.07113 0.00005 -0.00002 -0.00031 -0.00033 2.07079 R17 2.91447 0.00001 -0.00001 -0.00024 -0.00024 2.91423 R18 2.90708 0.00000 -0.00002 -0.00083 -0.00085 2.90623 R19 2.07612 0.00006 -0.00001 -0.00030 -0.00031 2.07581 R20 2.07569 0.00000 -0.00002 -0.00063 -0.00065 2.07504 R21 2.07598 0.00008 -0.00001 -0.00008 -0.00009 2.07589 R22 2.07404 0.00006 -0.00002 -0.00045 -0.00047 2.07357 R23 2.07552 0.00005 -0.00001 -0.00042 -0.00043 2.07509 R24 2.07580 0.00006 -0.00001 -0.00036 -0.00038 2.07542 R25 2.05896 0.00009 0.00001 0.00043 0.00044 2.05941 R26 2.91173 0.00004 0.00001 0.00017 0.00018 2.91191 R27 2.91491 0.00003 -0.00001 -0.00028 -0.00029 2.91462 R28 2.07653 0.00007 -0.00001 -0.00029 -0.00031 2.07623 R29 2.07594 0.00007 -0.00001 -0.00025 -0.00026 2.07567 R30 2.06902 0.00004 -0.00001 -0.00042 -0.00043 2.06858 R31 2.07502 0.00006 -0.00001 -0.00027 -0.00029 2.07474 R32 2.07660 0.00004 -0.00002 -0.00063 -0.00065 2.07595 R33 2.07405 0.00007 -0.00001 -0.00021 -0.00023 2.07383 R34 2.68616 0.00028 0.00002 0.00099 0.00101 2.68718 R35 2.69409 0.00044 0.00006 0.00195 0.00201 2.69610 R36 2.64977 0.00011 0.00002 0.00049 0.00051 2.65028 R37 2.87232 0.00009 0.00007 0.00199 0.00206 2.87438 R38 2.05499 0.00008 -0.00001 -0.00032 -0.00034 2.05466 R39 2.62884 0.00023 0.00002 0.00102 0.00104 2.62989 R40 2.05754 0.00008 0.00000 0.00010 0.00010 2.05764 R41 2.62801 0.00017 0.00000 0.00018 0.00019 2.62819 R42 2.05675 0.00009 0.00000 0.00011 0.00011 2.05687 R43 2.64722 0.00022 0.00001 0.00057 0.00059 2.64780 R44 2.88814 0.00013 0.00005 0.00165 0.00170 2.88984 R45 2.08047 0.00006 0.00001 0.00051 0.00052 2.08099 R46 2.90234 -0.00010 -0.00001 -0.00043 -0.00045 2.90190 R47 2.90826 -0.00002 -0.00001 -0.00062 -0.00063 2.90763 R48 2.07577 0.00008 -0.00001 -0.00013 -0.00014 2.07564 R49 2.07179 0.00007 0.00000 0.00019 0.00020 2.07199 R50 2.07130 -0.00001 -0.00004 -0.00125 -0.00129 2.07001 R51 2.07315 0.00006 -0.00001 -0.00038 -0.00039 2.07276 R52 2.07489 0.00004 -0.00002 -0.00054 -0.00056 2.07433 R53 2.07434 0.00008 -0.00002 -0.00037 -0.00038 2.07395 R54 2.06515 -0.00003 0.00002 0.00067 0.00069 2.06584 R55 2.91160 0.00000 -0.00001 -0.00039 -0.00040 2.91120 R56 2.91386 0.00003 0.00000 -0.00014 -0.00014 2.91372 R57 2.07692 0.00006 -0.00001 -0.00038 -0.00039 2.07653 R58 2.07613 0.00006 -0.00001 -0.00034 -0.00036 2.07577 R59 2.06963 0.00001 -0.00003 -0.00077 -0.00080 2.06883 R60 2.07430 0.00004 -0.00002 -0.00053 -0.00055 2.07375 R61 2.07626 0.00004 -0.00002 -0.00060 -0.00062 2.07564 R62 2.07513 0.00008 -0.00001 -0.00024 -0.00026 2.07487 R63 3.48455 0.00017 0.00006 0.00200 0.00206 3.48662 R64 3.49571 0.00023 -0.00001 -0.00081 -0.00082 3.49489 R65 2.68778 0.00029 0.00006 0.00175 0.00181 2.68958 R66 2.69125 0.00024 0.00001 0.00015 0.00016 2.69141 R67 2.64456 0.00020 0.00002 0.00073 0.00075 2.64530 R68 2.87653 0.00030 0.00003 0.00103 0.00106 2.87759 R69 2.05687 0.00010 0.00000 0.00024 0.00025 2.05711 R70 2.63163 0.00017 0.00001 0.00050 0.00051 2.63213 R71 2.05776 0.00008 0.00000 0.00011 0.00011 2.05787 R72 2.62971 0.00021 0.00001 0.00040 0.00041 2.63011 R73 2.05632 0.00008 0.00000 0.00007 0.00007 2.05639 R74 2.64911 0.00021 0.00001 0.00033 0.00034 2.64945 R75 2.88465 0.00007 0.00004 0.00118 0.00122 2.88587 R76 2.06823 0.00015 0.00000 -0.00002 -0.00003 2.06820 R77 2.91103 -0.00001 -0.00003 -0.00097 -0.00099 2.91003 R78 2.91033 0.00005 0.00000 -0.00010 -0.00010 2.91023 R79 2.07691 0.00006 -0.00001 -0.00032 -0.00034 2.07657 R80 2.07544 0.00005 -0.00002 -0.00053 -0.00055 2.07489 R81 2.06945 0.00004 -0.00002 -0.00049 -0.00051 2.06894 R82 2.07411 0.00006 -0.00001 -0.00041 -0.00042 2.07369 R83 2.07613 0.00005 -0.00002 -0.00050 -0.00052 2.07561 R84 2.07518 0.00004 -0.00002 -0.00068 -0.00070 2.07448 R85 2.06866 0.00012 0.00001 0.00059 0.00060 2.06926 R86 2.91484 0.00007 0.00000 0.00008 0.00008 2.91492 R87 2.91246 0.00008 0.00000 0.00019 0.00019 2.91265 R88 2.07056 0.00014 -0.00003 -0.00075 -0.00078 2.06978 R89 2.07582 0.00005 -0.00001 -0.00040 -0.00041 2.07541 R90 2.07463 0.00003 -0.00003 -0.00090 -0.00093 2.07370 R91 2.07579 0.00007 -0.00001 -0.00014 -0.00015 2.07564 R92 2.07754 0.00004 -0.00002 -0.00059 -0.00061 2.07692 R93 2.07386 0.00003 -0.00002 -0.00064 -0.00067 2.07319 R94 2.68998 0.00014 0.00005 0.00108 0.00113 2.69111 R95 2.69217 0.00057 0.00002 0.00067 0.00069 2.69286 R96 2.64853 0.00024 0.00003 0.00096 0.00099 2.64952 R97 2.88549 -0.00001 0.00006 0.00221 0.00227 2.88776 R98 2.05590 0.00008 0.00000 -0.00007 -0.00008 2.05583 R99 2.62801 0.00014 0.00000 0.00026 0.00025 2.62827 R100 2.05754 0.00008 0.00000 0.00009 0.00009 2.05763 R101 2.62887 0.00013 0.00000 0.00028 0.00028 2.62916 R102 2.05598 0.00009 0.00000 0.00009 0.00009 2.05607 R103 2.64657 0.00017 0.00001 0.00037 0.00037 2.64694 R104 2.87970 0.00021 0.00004 0.00139 0.00142 2.88113 R105 2.06893 0.00006 -0.00001 -0.00011 -0.00011 2.06882 R106 2.91701 0.00000 0.00001 0.00025 0.00026 2.91727 R107 2.91574 0.00007 0.00001 0.00045 0.00046 2.91621 R108 2.06982 0.00016 -0.00003 -0.00096 -0.00099 2.06883 R109 2.07502 -0.00001 -0.00002 -0.00068 -0.00070 2.07432 R110 2.07564 0.00007 -0.00001 -0.00032 -0.00033 2.07531 R111 2.07313 0.00005 -0.00001 -0.00026 -0.00027 2.07285 R112 2.07023 -0.00002 -0.00004 -0.00097 -0.00101 2.06922 R113 2.07521 0.00005 -0.00002 -0.00074 -0.00076 2.07445 R114 2.06421 -0.00011 0.00000 -0.00016 -0.00016 2.06404 R115 2.91369 -0.00003 0.00000 0.00002 0.00003 2.91372 R116 2.91583 0.00007 0.00001 0.00021 0.00022 2.91605 R117 2.07654 0.00005 -0.00002 -0.00049 -0.00051 2.07604 R118 2.07525 0.00010 -0.00002 -0.00051 -0.00053 2.07472 R119 2.06685 0.00002 -0.00001 -0.00005 -0.00006 2.06679 R120 2.06943 0.00004 -0.00001 -0.00003 -0.00003 2.06939 R121 2.07595 0.00006 -0.00001 -0.00037 -0.00038 2.07557 R122 2.07462 0.00007 -0.00001 -0.00035 -0.00037 2.07425 A1 1.68398 0.00102 0.00016 0.00352 0.00368 1.68766 A2 1.62382 -0.00005 -0.00006 -0.00183 -0.00191 1.62191 A3 2.07489 0.00013 0.00016 0.00778 0.00794 2.08283 A4 1.77532 -0.00008 0.00007 0.00396 0.00403 1.77935 A5 2.05072 0.00014 0.00007 0.00077 0.00082 2.05155 A6 2.15073 -0.00007 -0.00011 -0.00178 -0.00191 2.14882 A7 2.08160 -0.00007 0.00004 0.00114 0.00118 2.08278 A8 2.08416 0.00000 -0.00005 -0.00147 -0.00152 2.08265 A9 2.12082 0.00011 0.00004 0.00112 0.00116 2.12197 A10 2.07777 -0.00011 0.00002 0.00035 0.00037 2.07814 A11 2.08632 -0.00002 0.00001 0.00024 0.00024 2.08657 A12 2.11523 0.00005 0.00001 0.00048 0.00050 2.11573 A13 2.08156 -0.00003 -0.00002 -0.00071 -0.00073 2.08083 A14 2.09875 0.00000 -0.00001 -0.00016 -0.00016 2.09859 A15 2.08439 -0.00001 0.00001 0.00024 0.00025 2.08463 A16 2.10001 0.00001 0.00000 -0.00008 -0.00009 2.09992 A17 2.08753 0.00000 0.00000 -0.00010 -0.00010 2.08742 A18 2.12023 0.00002 -0.00002 -0.00036 -0.00038 2.11985 A19 2.07538 -0.00001 0.00002 0.00048 0.00049 2.07588 A20 2.07941 0.00002 0.00000 -0.00003 -0.00002 2.07939 A21 2.16423 0.00010 -0.00015 -0.00363 -0.00378 2.16045 A22 2.03952 -0.00012 0.00014 0.00364 0.00378 2.04330 A23 1.87158 0.00000 -0.00013 -0.00394 -0.00407 1.86752 A24 1.92235 -0.00003 0.00004 0.00080 0.00084 1.92319 A25 2.00072 -0.00002 0.00002 0.00014 0.00016 2.00087 A26 1.86219 0.00000 -0.00001 -0.00025 -0.00026 1.86193 A27 1.87027 0.00001 0.00004 0.00174 0.00177 1.87205 A28 1.92989 0.00004 0.00003 0.00132 0.00135 1.93124 A29 1.92818 0.00004 0.00003 0.00121 0.00124 1.92942 A30 1.92955 0.00000 0.00001 0.00033 0.00034 1.92989 A31 1.93684 -0.00001 0.00000 -0.00026 -0.00026 1.93658 A32 1.89542 -0.00003 0.00000 -0.00026 -0.00027 1.89515 A33 1.88720 -0.00001 -0.00001 -0.00036 -0.00038 1.88683 A34 1.88526 0.00000 -0.00002 -0.00071 -0.00073 1.88452 A35 1.93981 0.00000 0.00000 -0.00008 -0.00009 1.93973 A36 1.90921 0.00001 0.00001 0.00037 0.00038 1.90959 A37 1.95406 -0.00001 0.00000 -0.00003 -0.00003 1.95403 A38 1.89462 0.00000 0.00000 0.00009 0.00009 1.89471 A39 1.88993 0.00000 0.00000 -0.00005 -0.00005 1.88988 A40 1.87416 0.00000 -0.00001 -0.00031 -0.00032 1.87384 A41 1.89221 0.00000 -0.00012 -0.00362 -0.00374 1.88847 A42 1.94610 0.00000 0.00003 0.00054 0.00057 1.94667 A43 1.95023 -0.00003 0.00000 -0.00044 -0.00044 1.94980 A44 1.86772 -0.00001 0.00003 0.00179 0.00182 1.86953 A45 1.86646 0.00004 0.00001 0.00092 0.00093 1.86739 A46 1.93684 -0.00001 0.00004 0.00079 0.00083 1.93767 A47 1.92730 0.00000 -0.00001 -0.00051 -0.00052 1.92677 A48 1.92289 0.00000 0.00001 0.00045 0.00046 1.92335 A49 1.93417 0.00002 0.00002 0.00095 0.00097 1.93514 A50 1.88925 0.00000 -0.00001 -0.00030 -0.00030 1.88894 A51 1.89840 -0.00002 -0.00002 -0.00095 -0.00097 1.89743 A52 1.89078 0.00000 0.00000 0.00033 0.00033 1.89111 A53 1.93779 -0.00001 -0.00002 -0.00081 -0.00084 1.93695 A54 1.91736 0.00000 0.00001 0.00034 0.00035 1.91771 A55 1.94289 -0.00002 0.00000 -0.00014 -0.00015 1.94275 A56 1.89345 0.00001 0.00002 0.00081 0.00084 1.89429 A57 1.88666 0.00000 0.00000 -0.00017 -0.00017 1.88648 A58 1.88408 0.00001 0.00000 0.00001 0.00001 1.88410 A59 2.19617 -0.00051 -0.00008 -0.00282 -0.00291 2.19326 A60 2.01139 0.00058 0.00005 0.00189 0.00193 2.01332 A61 2.07527 -0.00006 0.00004 0.00105 0.00109 2.07636 A62 2.08457 0.00008 -0.00003 -0.00073 -0.00076 2.08381 A63 2.15087 -0.00029 -0.00018 -0.00600 -0.00617 2.14470 A64 2.04742 0.00021 0.00020 0.00665 0.00685 2.05426 A65 2.07969 0.00004 0.00006 0.00206 0.00212 2.08181 A66 2.12141 -0.00002 0.00000 -0.00004 -0.00004 2.12137 A67 2.08204 -0.00002 -0.00006 -0.00201 -0.00207 2.07997 A68 2.10081 -0.00001 -0.00001 -0.00040 -0.00041 2.10040 A69 2.07871 0.00000 0.00002 0.00057 0.00058 2.07930 A70 2.10364 0.00001 -0.00001 -0.00016 -0.00017 2.10347 A71 2.08955 -0.00005 -0.00003 -0.00078 -0.00081 2.08875 A72 2.12114 0.00008 0.00001 0.00032 0.00033 2.12146 A73 2.07246 -0.00003 0.00002 0.00047 0.00049 2.07295 A74 2.08412 -0.00008 -0.00003 -0.00112 -0.00115 2.08297 A75 2.16197 0.00035 0.00003 0.00119 0.00121 2.16318 A76 2.03710 -0.00027 0.00001 -0.00007 -0.00007 2.03703 A77 1.87011 -0.00007 -0.00015 -0.00428 -0.00443 1.86568 A78 1.93105 0.00005 -0.00006 -0.00282 -0.00288 1.92818 A79 2.00235 0.00010 0.00015 0.00459 0.00473 2.00708 A80 1.86654 0.00004 0.00013 0.00503 0.00516 1.87170 A81 1.84379 0.00006 0.00003 0.00219 0.00223 1.84602 A82 1.94139 -0.00017 -0.00009 -0.00430 -0.00439 1.93699 A83 1.91555 -0.00008 -0.00005 -0.00222 -0.00227 1.91328 A84 1.93395 -0.00002 0.00002 0.00066 0.00068 1.93463 A85 1.94025 0.00002 0.00002 0.00117 0.00120 1.94145 A86 1.89256 0.00006 0.00003 0.00097 0.00099 1.89355 A87 1.89357 0.00004 -0.00002 -0.00041 -0.00043 1.89314 A88 1.88675 -0.00001 0.00000 -0.00015 -0.00016 1.88659 A89 1.93847 0.00011 0.00006 0.00273 0.00280 1.94127 A90 1.90877 0.00000 0.00001 0.00029 0.00030 1.90906 A91 1.95057 -0.00012 -0.00006 -0.00268 -0.00274 1.94783 A92 1.89703 -0.00002 0.00000 0.00030 0.00030 1.89733 A93 1.89078 0.00001 0.00002 0.00074 0.00076 1.89154 A94 1.87647 0.00002 -0.00004 -0.00145 -0.00149 1.87498 A95 1.89109 -0.00002 -0.00010 -0.00302 -0.00312 1.88797 A96 1.94503 0.00010 0.00002 0.00075 0.00077 1.94580 A97 1.94869 -0.00006 0.00004 0.00035 0.00038 1.94907 A98 1.87794 0.00003 0.00009 0.00332 0.00341 1.88135 A99 1.85510 0.00002 0.00001 0.00065 0.00067 1.85576 A100 1.94159 -0.00007 -0.00006 -0.00197 -0.00203 1.93956 A101 1.92873 -0.00003 -0.00005 -0.00172 -0.00176 1.92696 A102 1.92204 0.00000 0.00002 0.00066 0.00068 1.92272 A103 1.93540 0.00005 0.00006 0.00194 0.00200 1.93740 A104 1.88750 0.00000 -0.00001 -0.00034 -0.00035 1.88715 A105 1.89732 -0.00002 -0.00002 -0.00081 -0.00083 1.89649 A106 1.89171 -0.00001 0.00000 0.00023 0.00023 1.89194 A107 1.93420 0.00004 0.00003 0.00104 0.00106 1.93526 A108 1.91632 0.00001 0.00000 -0.00002 -0.00002 1.91630 A109 1.94622 -0.00003 -0.00001 -0.00051 -0.00052 1.94570 A110 1.89499 -0.00001 0.00000 0.00020 0.00021 1.89519 A111 1.88756 -0.00001 -0.00001 -0.00031 -0.00032 1.88724 A112 1.88302 0.00001 -0.00002 -0.00043 -0.00044 1.88258 A113 1.95629 -0.00050 -0.00014 -0.00484 -0.00509 1.95120 A114 2.44586 0.00083 0.00019 0.00552 0.00561 2.45147 A115 1.87842 -0.00031 -0.00004 0.00112 0.00097 1.87939 A116 2.06992 -0.00057 0.00007 0.00254 0.00261 2.07253 A117 2.12478 0.00060 -0.00005 -0.00191 -0.00197 2.12281 A118 2.08845 -0.00002 -0.00002 -0.00059 -0.00062 2.08783 A119 2.08228 0.00002 -0.00001 -0.00024 -0.00025 2.08203 A120 2.13944 0.00000 0.00003 0.00058 0.00061 2.14006 A121 2.06142 -0.00002 -0.00003 -0.00036 -0.00038 2.06103 A122 2.07744 0.00002 0.00001 0.00031 0.00032 2.07776 A123 2.11486 0.00000 0.00002 0.00047 0.00049 2.11535 A124 2.09083 -0.00002 -0.00002 -0.00080 -0.00082 2.09001 A125 2.09987 0.00001 0.00001 0.00019 0.00019 2.10007 A126 2.08523 -0.00001 -0.00001 -0.00036 -0.00037 2.08486 A127 2.09808 0.00001 0.00000 0.00017 0.00018 2.09826 A128 2.08444 -0.00005 -0.00002 -0.00071 -0.00074 2.08370 A129 2.12291 0.00006 0.00001 0.00008 0.00009 2.12300 A130 2.07574 0.00000 0.00002 0.00065 0.00066 2.07641 A131 2.07216 -0.00004 0.00002 0.00066 0.00068 2.07284 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-0.91116 D200 1.24443 0.00005 -0.00014 0.01324 0.01310 1.25753 D201 -1.08118 0.00002 0.00000 0.00059 0.00059 -1.08060 D202 3.11598 0.00002 0.00001 0.00081 0.00082 3.11680 D203 1.02159 -0.00001 -0.00004 -0.00118 -0.00123 1.02037 D204 -3.12897 -0.00002 0.00003 0.00220 0.00224 -3.12674 D205 1.06819 -0.00002 0.00004 0.00243 0.00247 1.07066 D206 -1.02619 -0.00004 -0.00001 0.00043 0.00042 -1.02577 D207 1.11802 0.00002 0.00005 0.00240 0.00245 1.12047 D208 -0.96800 0.00002 0.00006 0.00263 0.00268 -0.96531 D209 -3.06238 0.00000 0.00000 0.00063 0.00064 -3.06175 D210 -0.95833 -0.00002 0.00008 0.00336 0.00344 -0.95489 D211 -3.05333 -0.00002 0.00008 0.00351 0.00360 -3.04973 D212 1.14769 -0.00002 0.00009 0.00380 0.00389 1.15158 D213 1.08744 0.00001 -0.00001 0.00007 0.00006 1.08751 D214 -1.00755 0.00001 -0.00001 0.00023 0.00022 -1.00734 D215 -3.08972 0.00002 0.00000 0.00051 0.00051 -3.08921 D216 3.13480 0.00001 0.00007 0.00292 0.00298 3.13778 D217 1.03980 0.00001 0.00007 0.00307 0.00314 1.04294 D218 -1.04237 0.00002 0.00007 0.00336 0.00343 -1.03894 D219 -0.96063 0.00004 -0.00033 -0.01410 -0.01443 -0.97506 D220 -3.05463 0.00001 -0.00036 -0.01537 -0.01573 -3.07036 D221 1.14811 0.00001 -0.00034 -0.01482 -0.01516 1.13295 D222 1.10623 -0.00001 -0.00035 -0.01479 -0.01515 1.09108 D223 -0.98778 -0.00004 -0.00038 -0.01606 -0.01644 -1.00422 D224 -3.06822 -0.00004 -0.00037 -0.01551 -0.01588 -3.08410 D225 -3.13827 0.00006 -0.00027 -0.01144 -0.01170 3.13321 D226 1.05091 0.00003 -0.00029 -0.01270 -0.01300 1.03792 D227 -1.02953 0.00003 -0.00028 -0.01216 -0.01243 -1.04196 D228 -1.11180 0.00004 -0.00022 -0.00801 -0.00824 -1.12004 D229 3.08220 0.00005 -0.00020 -0.00724 -0.00744 3.07476 D230 0.98155 0.00003 -0.00026 -0.00935 -0.00961 0.97194 D231 3.11405 0.00000 -0.00015 -0.00505 -0.00520 3.10885 D232 1.02487 0.00001 -0.00012 -0.00428 -0.00440 1.02047 D233 -1.07579 -0.00002 -0.00018 -0.00639 -0.00657 -1.08236 D234 1.08324 -0.00005 -0.00020 -0.00783 -0.00803 1.07521 D235 -1.00594 -0.00004 -0.00018 -0.00705 -0.00723 -1.01317 D236 -3.10659 -0.00007 -0.00024 -0.00916 -0.00940 -3.11599 D237 2.98694 -0.00015 -0.00017 0.00179 0.00162 2.98856 D238 -0.14419 0.00005 0.00001 0.00783 0.00784 -0.13635 D239 -0.05896 -0.00006 0.00001 -0.00210 -0.00209 -0.06105 D240 3.09310 0.00014 0.00018 0.00394 0.00413 3.09722 D241 -2.98027 0.00017 0.00010 -0.00308 -0.00297 -2.98324 D242 0.15309 0.00038 -0.00002 0.00093 0.00092 0.15400 D243 0.06640 0.00007 -0.00006 0.00112 0.00106 0.06746 D244 -3.08342 0.00028 -0.00018 0.00513 0.00494 -3.07848 D245 -3.12200 0.00007 0.00010 0.00403 0.00413 -3.11787 D246 0.01158 0.00002 0.00005 0.00146 0.00151 0.01309 D247 0.00998 -0.00011 -0.00006 -0.00152 -0.00158 0.00840 D248 -3.13963 -0.00016 -0.00011 -0.00409 -0.00419 3.13936 D249 -0.05492 -0.00012 -0.00026 0.01520 0.01494 -0.03998 D250 2.02761 -0.00024 -0.00022 0.01635 0.01612 2.04373 D251 -2.11571 -0.00016 -0.00022 0.01775 0.01753 -2.09817 D252 3.09693 0.00007 -0.00008 0.02113 0.02105 3.11799 D253 -1.10372 -0.00004 -0.00005 0.02228 0.02223 -1.08149 D254 1.03615 0.00003 -0.00005 0.02369 0.02364 1.05979 D255 -3.12658 0.00000 0.00003 0.00088 0.00091 -3.12567 D256 0.02841 0.00002 -0.00005 0.00020 0.00015 0.02856 D257 0.00692 -0.00005 -0.00002 -0.00170 -0.00172 0.00520 D258 -3.12128 -0.00002 -0.00010 -0.00238 -0.00248 -3.12376 D259 3.11678 -0.00009 0.00007 -0.00149 -0.00141 3.11536 D260 -0.02069 -0.00001 -0.00001 -0.00126 -0.00127 -0.02196 D261 -0.01141 -0.00006 0.00000 -0.00217 -0.00217 -0.01359 D262 3.13431 0.00001 -0.00009 -0.00194 -0.00203 3.13228 D263 -0.02659 -0.00004 0.00007 0.00060 0.00067 -0.02592 D264 3.12267 -0.00024 0.00018 -0.00313 -0.00295 3.11972 D265 3.11909 0.00004 -0.00002 0.00083 0.00081 3.11990 D266 -0.01484 -0.00016 0.00010 -0.00290 -0.00281 -0.01764 D267 0.15834 0.00004 0.00020 0.00817 0.00837 0.16671 D268 -1.91818 -0.00005 0.00020 0.00783 0.00803 -1.91015 D269 2.20980 -0.00002 0.00014 0.00509 0.00523 2.21503 D270 -2.99134 0.00025 0.00008 0.01211 0.01219 -2.97915 D271 1.21533 0.00016 0.00008 0.01177 0.01185 1.22718 D272 -0.93987 0.00019 0.00002 0.00903 0.00904 -0.93083 D273 -1.00968 0.00004 -0.00007 -0.00461 -0.00468 -1.01435 D274 -3.11140 0.00004 -0.00008 -0.00533 -0.00541 -3.11681 D275 1.09371 0.00002 -0.00006 -0.00460 -0.00466 1.08905 D276 1.08004 -0.00003 -0.00007 -0.00556 -0.00564 1.07440 D277 -1.02168 -0.00004 -0.00009 -0.00628 -0.00637 -1.02805 D278 -3.09976 -0.00006 -0.00007 -0.00555 -0.00562 -3.10538 D279 3.12230 0.00000 -0.00009 -0.00691 -0.00701 3.11529 D280 1.02058 -0.00001 -0.00011 -0.00763 -0.00774 1.01284 D281 -1.05750 -0.00003 -0.00009 -0.00690 -0.00699 -1.06449 D282 -3.13761 0.00009 -0.00013 -0.00660 -0.00673 3.13884 D283 1.05824 0.00010 -0.00014 -0.00633 -0.00648 1.05177 D284 -1.05867 0.00009 -0.00014 -0.00627 -0.00641 -1.06508 D285 1.07063 -0.00002 -0.00008 -0.00385 -0.00393 1.06670 D286 -1.01670 -0.00001 -0.00009 -0.00358 -0.00367 -1.02037 D287 -3.13361 -0.00002 -0.00008 -0.00352 -0.00361 -3.13721 D288 -0.97866 -0.00009 -0.00009 -0.00450 -0.00460 -0.98326 D289 -3.06599 -0.00008 -0.00010 -0.00423 -0.00434 -3.07033 D290 1.10029 -0.00009 -0.00009 -0.00418 -0.00427 1.09602 D291 -1.09570 0.00004 0.00026 0.00997 0.01022 -1.08548 D292 3.10994 0.00005 0.00027 0.01057 0.01085 3.12078 D293 1.00601 0.00006 0.00025 0.00980 0.01005 1.01606 D294 3.11745 -0.00006 0.00029 0.01060 0.01088 3.12833 D295 1.03990 -0.00006 0.00030 0.01120 0.01151 1.05141 D296 -1.06402 -0.00005 0.00027 0.01043 0.01071 -1.05332 D297 1.07913 -0.00004 0.00032 0.01213 0.01244 1.09157 D298 -0.99842 -0.00003 0.00034 0.01273 0.01307 -0.98535 D299 -3.10234 -0.00002 0.00031 0.01196 0.01227 -3.09008 D300 -0.90465 0.00009 -0.00011 -0.00624 -0.00635 -0.91100 D301 -3.00298 0.00009 -0.00010 -0.00575 -0.00585 -3.00882 D302 1.20483 0.00009 -0.00011 -0.00602 -0.00613 1.19870 D303 1.15603 -0.00001 -0.00015 -0.00820 -0.00835 1.14768 D304 -0.94229 -0.00001 -0.00014 -0.00771 -0.00785 -0.95015 D305 -3.01767 -0.00001 -0.00014 -0.00799 -0.00813 -3.02580 D306 -3.07248 -0.00008 -0.00013 -0.00760 -0.00773 -3.08021 D307 1.11238 -0.00009 -0.00012 -0.00711 -0.00723 1.10515 D308 -0.96300 -0.00009 -0.00012 -0.00738 -0.00751 -0.97050 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.256616 0.001800 NO RMS Displacement 0.051789 0.001200 NO Predicted change in Energy=-5.181519D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 18:56:32 2013, MaxMem= 2147483648 cpu: 15.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.31D-02 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 50 0 0.102809 -0.576342 -1.481741 2 15 0 1.865925 0.358586 0.172500 3 6 0 3.197104 0.451605 -1.148533 4 6 0 3.583491 1.745715 -1.605176 5 6 0 4.609066 1.861130 -2.551929 6 1 0 4.908743 2.846625 -2.900562 7 6 0 5.265353 0.735686 -3.046865 8 1 0 6.074351 0.845239 -3.767668 9 6 0 4.870142 -0.528547 -2.621597 10 1 0 5.368820 -1.410430 -3.020476 11 6 0 3.831458 -0.697396 -1.694033 12 6 0 2.878878 3.008000 -1.118204 13 1 0 2.509269 2.799145 -0.107965 14 6 0 1.641108 3.297171 -1.991424 15 1 0 1.935102 3.448438 -3.038955 16 1 0 1.122872 4.199080 -1.639664 17 1 0 0.929691 2.460986 -1.953817 18 6 0 3.780271 4.250677 -1.026482 19 1 0 4.693774 4.035794 -0.457821 20 1 0 3.236210 5.059677 -0.521193 21 1 0 4.071186 4.621120 -2.018615 22 6 0 3.441511 -2.129517 -1.341359 23 1 0 2.570972 -2.093894 -0.686728 24 6 0 4.563324 -2.846477 -0.565522 25 1 0 5.475627 -2.901760 -1.175252 26 1 0 4.255755 -3.870440 -0.313764 27 1 0 4.794021 -2.317375 0.364576 28 6 0 3.032397 -2.934019 -2.592056 29 1 0 2.230638 -2.424377 -3.142366 30 1 0 2.674288 -3.929268 -2.295336 31 1 0 3.881165 -3.069519 -3.274384 32 6 0 2.645717 -0.790589 1.428400 33 6 0 2.137075 -2.059761 1.818976 34 6 0 2.831184 -2.814778 2.775573 35 1 0 2.438749 -3.783426 3.075388 36 6 0 4.017546 -2.358553 3.342287 37 1 0 4.549894 -2.968929 4.070061 38 6 0 4.507689 -1.110184 2.974046 39 1 0 5.429465 -0.740380 3.419344 40 6 0 3.836631 -0.303913 2.045149 41 6 0 0.837876 -2.632291 1.273167 42 1 0 0.684152 -2.185469 0.278486 43 6 0 -0.347641 -2.206593 2.151491 44 1 0 -0.227541 -2.623475 3.160561 45 1 0 -1.293401 -2.572343 1.734402 46 1 0 -0.410445 -1.115947 2.231828 47 6 0 0.840680 -4.154917 1.051685 48 1 0 1.726022 -4.472509 0.487419 49 1 0 -0.057097 -4.442911 0.489571 50 1 0 0.822268 -4.701660 2.003113 51 6 0 4.445528 1.069717 1.760624 52 1 0 3.753662 1.623371 1.120418 53 6 0 5.785940 0.948468 1.011049 54 1 0 6.516262 0.396491 1.618856 55 1 0 6.196683 1.946372 0.805937 56 1 0 5.656695 0.425398 0.058037 57 6 0 4.602805 1.900962 3.049681 58 1 0 3.644457 1.990506 3.576746 59 1 0 4.961041 2.909031 2.800869 60 1 0 5.328847 1.445323 3.735834 61 15 0 -1.877953 0.166687 -0.238853 62 6 0 -3.441777 -0.302309 -1.098309 63 6 0 -4.348240 0.726497 -1.479843 64 6 0 -5.551499 0.381413 -2.106439 65 1 0 -6.247877 1.170545 -2.384525 66 6 0 -5.862058 -0.946263 -2.390867 67 1 0 -6.798481 -1.197861 -2.886531 68 6 0 -4.965102 -1.949884 -2.036874 69 1 0 -5.207065 -2.986439 -2.263089 70 6 0 -3.760640 -1.661561 -1.379742 71 6 0 -4.072449 2.201348 -1.219957 72 1 0 -3.031728 2.280409 -0.890626 73 6 0 -4.969956 2.748114 -0.094393 74 1 0 -6.028322 2.672426 -0.380154 75 1 0 -4.739339 3.804661 0.095604 76 1 0 -4.819238 2.189319 0.834961 77 6 0 -4.197128 3.054843 -2.495765 78 1 0 -3.553069 2.663801 -3.293544 79 1 0 -3.899241 4.089871 -2.280385 80 1 0 -5.230064 3.074409 -2.866913 81 6 0 -2.867677 -2.843612 -1.008903 82 1 0 -2.071333 -2.468423 -0.357669 83 6 0 -3.616718 -3.938719 -0.222130 84 1 0 -4.086886 -3.529803 0.678632 85 1 0 -2.912327 -4.725513 0.079464 86 1 0 -4.398549 -4.407096 -0.833319 87 6 0 -2.206139 -3.446989 -2.263466 88 1 0 -2.969025 -3.867364 -2.932596 89 1 0 -1.513302 -4.252286 -1.981672 90 1 0 -1.646823 -2.685793 -2.821445 91 6 0 -2.336811 1.001152 1.346537 92 6 0 -1.850591 2.305262 1.647992 93 6 0 -2.368598 2.973389 2.766498 94 1 0 -2.013774 3.978491 2.984186 95 6 0 -3.326405 2.392265 3.590680 96 1 0 -3.722784 2.939212 4.444687 97 6 0 -3.760528 1.098520 3.319667 98 1 0 -4.491354 0.626591 3.973102 99 6 0 -3.273970 0.378598 2.221060 100 6 0 -0.805836 3.057437 0.824630 101 1 0 -0.474210 2.413199 0.003956 102 6 0 -1.383758 4.354153 0.218242 103 1 0 -2.251912 4.158448 -0.419372 104 1 0 -0.617491 4.856373 -0.386339 105 1 0 -1.694779 5.044697 1.013525 106 6 0 0.434313 3.391208 1.680236 107 1 0 1.172289 3.927604 1.071242 108 1 0 0.901972 2.477181 2.060822 109 1 0 0.165400 4.035181 2.527606 110 6 0 -3.797427 -1.041487 2.037100 111 1 0 -3.206973 -1.517363 1.251031 112 6 0 -5.278029 -1.039192 1.606770 113 1 0 -5.892120 -0.576114 2.391214 114 1 0 -5.634764 -2.066765 1.457758 115 1 0 -5.424742 -0.484285 0.675790 116 6 0 -3.617416 -1.893522 3.310995 117 1 0 -2.583816 -1.859481 3.671141 118 1 0 -3.878937 -2.938461 3.096358 119 1 0 -4.275708 -1.543409 4.116536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749299 0.0418325 0.0393743 Leave Link 202 at Tue Oct 8 18:56:32 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7923.6255115218 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3387839670 Hartrees. Nuclear repulsion after empirical dispersion term = 7923.2867275547 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 18:56:32 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125589 LenP2D= 260287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.01D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1442 1445 1445 1446 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 18:56:45 2013, MaxMem= 2147483648 cpu: 99.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 18:56:46 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004366 -0.001224 -0.000454 Ang= -0.52 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42118242468 Leave Link 401 at Tue Oct 8 18:57:25 2013, MaxMem= 2147483648 cpu: 313.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41120802568 DIIS: error= 9.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41120802568 IErMin= 1 ErrMin= 9.25D-04 ErrMax= 9.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.438 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=3.40D-02 OVMax= 1.23D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.22D-04 CP: 1.00D+00 E= -2555.41978649994 Delta-E= -0.008578474268 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41978649994 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-05 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.157D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.157D-01 0.984D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=6.52D-03 DE=-8.58D-03 OVMax= 1.39D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.06D-05 CP: 1.00D+00 9.87D-01 E= -2555.41924346226 Delta-E= 0.000543037680 Rises=F Damp=F DIIS: error= 4.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41978649994 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-04 BMatP= 7.96D-05 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.493D-03 0.722D+00 0.279D+00 Coeff-En: 0.000D+00 0.829D+00 0.171D+00 Coeff: -0.161D-03 0.794D+00 0.206D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=3.85D-03 DE= 5.43D-04 OVMax= 1.03D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 9.88D-01 7.86D-01 E= -2555.41981302186 Delta-E= -0.000569559592 Rises=F Damp=F DIIS: error= 9.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.41981302186 IErMin= 4 ErrMin= 9.64D-05 ErrMax= 9.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 7.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.468D+00 0.104D+00 0.430D+00 Coeff: -0.163D-02 0.468D+00 0.104D+00 0.430D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.43D-06 MaxDP=1.06D-03 DE=-5.70D-04 OVMax= 2.06D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.48D-06 CP: 1.00D+00 9.91D-01 7.29D-01 1.18D+00 E= -2555.41980366222 Delta-E= 0.000009359634 Rises=F Damp=F DIIS: error= 6.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -2555.41981302186 IErMin= 5 ErrMin= 6.91D-05 ErrMax= 6.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-06 BMatP= 2.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.248D+00 0.350D-01 0.350D+00 0.368D+00 Coeff: -0.104D-02 0.248D+00 0.350D-01 0.350D+00 0.368D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=6.28D-04 DE= 9.36D-06 OVMax= 1.33D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2555.42103377974 Delta-E= -0.001230117519 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42103377974 IErMin= 1 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 2.73D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=6.28D-04 DE=-1.23D-03 OVMax= 2.31D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.07D-04 CP: 9.89D-01 E= -2555.42128706574 Delta-E= -0.000253286000 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42128706574 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 2.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-01 0.969D+00 Coeff: 0.312D-01 0.969D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.95D-06 MaxDP=1.77D-03 DE=-2.53D-04 OVMax= 5.84D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 8.95D-06 CP: 9.89D-01 1.00D+00 E= -2555.42120049169 Delta-E= 0.000086574051 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42128706574 IErMin= 2 ErrMin= 4.64D-05 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-05 BMatP= 6.77D-06 IDIUse=3 WtCom= 4.28D-01 WtEn= 5.72D-01 Coeff-Com: 0.102D-02 0.769D+00 0.230D+00 Coeff-En: 0.000D+00 0.851D+00 0.149D+00 Coeff: 0.435D-03 0.816D+00 0.184D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=1.28D-03 DE= 8.66D-05 OVMax= 4.15D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 9.89D-01 1.00D+00 3.37D-01 E= -2555.42129172601 Delta-E= -0.000091234317 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42129172601 IErMin= 4 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.559D+00 0.109D+00 0.332D+00 Coeff: -0.154D-03 0.559D+00 0.109D+00 0.332D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.17D-04 DE=-9.12D-05 OVMax= 5.33D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.46D-07 CP: 9.89D-01 1.00D+00 2.34D-01 6.83D-01 E= -2555.42129529172 Delta-E= -0.000003565710 Rises=F Damp=F DIIS: error= 4.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42129529172 IErMin= 5 ErrMin= 4.43D-06 ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03 0.301D+00 0.511D-01 0.233D+00 0.415D+00 Coeff: -0.245D-03 0.301D+00 0.511D-01 0.233D+00 0.415D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=3.19D-05 DE=-3.57D-06 OVMax= 9.60D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 9.89D-01 1.00D+00 2.32D-01 6.87D-01 6.48D-01 E= -2555.42129537321 Delta-E= -0.000000081493 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42129537321 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 8.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.128D+00 0.211D-01 0.108D+00 0.277D+00 0.467D+00 Coeff: -0.127D-03 0.128D+00 0.211D-01 0.108D+00 0.277D+00 0.467D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.04D-05 DE=-8.15D-08 OVMax= 3.37D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 8.91D-08 CP: 9.89D-01 1.00D+00 2.32D-01 6.43D-01 6.77D-01 CP: 6.97D-01 E= -2555.42129538154 Delta-E= -0.000000008331 Rises=F Damp=F DIIS: error= 6.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42129538154 IErMin= 7 ErrMin= 6.13D-07 ErrMax= 6.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 7.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04 0.432D-01 0.694D-02 0.387D-01 0.122D+00 0.308D+00 Coeff-Com: 0.481D+00 Coeff: -0.520D-04 0.432D-01 0.694D-02 0.387D-01 0.122D+00 0.308D+00 Coeff: 0.481D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.64D-06 DE=-8.33D-09 OVMax= 1.28D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 9.89D-01 1.00D+00 2.32D-01 6.47D-01 6.83D-01 CP: 7.23D-01 8.80D-01 E= -2555.42129538212 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42129538212 IErMin= 8 ErrMin= 4.31D-07 ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04 0.856D-02 0.116D-02 0.907D-02 0.389D-01 0.150D+00 Coeff-Com: 0.379D+00 0.414D+00 Coeff: -0.160D-04 0.856D-02 0.116D-02 0.907D-02 0.389D-01 0.150D+00 Coeff: 0.379D+00 0.414D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.56D-06 DE=-5.80D-10 OVMax= 5.44D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.58D-09 CP: 9.89D-01 1.00D+00 2.32D-01 6.51D-01 6.81D-01 CP: 7.41D-01 8.63D-01 5.27D-01 E= -2555.42129538304 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42129538304 IErMin= 9 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-05 0.109D-02-0.819D-05 0.207D-02 0.127D-01 0.686D-01 Coeff-Com: 0.202D+00 0.284D+00 0.430D+00 Coeff: -0.543D-05 0.109D-02-0.819D-05 0.207D-02 0.127D-01 0.686D-01 Coeff: 0.202D+00 0.284D+00 0.430D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=5.81D-07 DE=-9.15D-10 OVMax= 1.96D-06 SCF Done: E(RB97D) = -2555.42129538 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0045 KE= 2.544085319061D+03 PE=-2.181376910556D+04 EE= 8.790975763560D+03 Leave Link 502 at Tue Oct 8 19:15:53 2013, MaxMem= 2147483648 cpu: 8843.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125589 LenP2D= 260287. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 19:15:59 2013, MaxMem= 2147483648 cpu: 47.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 19:15:59 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 19:26:51 2013, MaxMem= 2147483648 cpu: 5213.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.84057619D-01-2.24028946D-01 1.13173931D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000445366 0.000284480 -0.000084293 2 15 -0.000700368 0.000386048 0.000634513 3 6 0.000235061 0.000515383 -0.000334150 4 6 0.000258032 -0.000219726 -0.000091709 5 6 0.000032818 -0.000092805 0.000017156 6 1 -0.000001279 0.000090315 0.000068284 7 6 -0.000162532 0.000031304 -0.000073989 8 1 0.000041372 0.000012731 -0.000033168 9 6 -0.000056759 -0.000175983 0.000059836 10 1 -0.000016591 -0.000123675 -0.000134800 11 6 0.000086720 -0.000122494 -0.000093862 12 6 -0.000000636 -0.000538395 -0.000022536 13 1 -0.000080273 0.000048210 0.000117457 14 6 0.000131443 -0.000126751 0.000007405 15 1 0.000146309 0.000034773 -0.000020456 16 1 -0.000046249 0.000152268 0.000049864 17 1 -0.000044435 -0.000110001 -0.000075751 18 6 0.000051411 -0.000059728 -0.000088751 19 1 0.000039438 -0.000084307 0.000152253 20 1 -0.000150975 0.000121146 0.000020790 21 1 0.000176647 0.000035861 -0.000109025 22 6 -0.000044233 0.000121113 0.000253973 23 1 0.000772738 -0.000518414 -0.000170062 24 6 0.000016358 0.000137752 -0.000324248 25 1 0.000103193 -0.000139612 0.000066433 26 1 -0.000087487 -0.000103164 -0.000073392 27 1 -0.000364378 0.000275703 0.000249863 28 6 0.000232148 0.000195718 0.000239933 29 1 -0.000010678 -0.000002120 -0.000194259 30 1 -0.000162977 -0.000209985 -0.000101954 31 1 0.000342152 0.000065324 0.000091016 32 6 0.000681684 0.000257956 0.000702192 33 6 -0.000467087 -0.000467511 0.000155597 34 6 0.000069721 0.000076199 -0.000310648 35 1 -0.000059036 -0.000114404 -0.000315996 36 6 0.000052809 0.000097639 -0.000016797 37 1 -0.000041438 -0.000027976 0.000016651 38 6 0.000072556 -0.000071465 -0.000104490 39 1 0.000012114 0.000072796 0.000076176 40 6 -0.000281895 -0.000107361 -0.000213048 41 6 0.000178185 -0.000179911 0.000732708 42 1 -0.000274176 0.000121609 -0.000343234 43 6 0.000008251 0.000091324 -0.000163274 44 1 -0.000043457 -0.000109197 0.000157950 45 1 0.000085538 -0.000109605 -0.000067582 46 1 -0.000152147 0.000215473 -0.000041953 47 6 0.000038659 0.000192562 0.000199849 48 1 0.000179094 -0.000053395 -0.000046323 49 1 -0.000093351 0.000124634 -0.000244116 50 1 -0.000104592 -0.000249055 0.000315638 51 6 -0.000176876 -0.000081746 -0.000569858 52 1 0.000182568 0.000107796 0.000176472 53 6 -0.000131076 0.000023400 -0.000011827 54 1 0.000034688 -0.000102780 0.000157867 55 1 0.000048846 0.000160069 0.000055397 56 1 0.000071219 -0.000101371 -0.000268887 57 6 -0.000088183 -0.000207031 -0.000080711 58 1 -0.000188083 0.000082012 -0.000079929 59 1 0.000114220 0.000192027 0.000063565 60 1 -0.000013517 -0.000180972 0.000111804 61 15 -0.000259785 0.000524442 -0.000249086 62 6 -0.000127033 0.000399550 -0.000024656 63 6 -0.000129254 -0.000175375 0.000013617 64 6 0.000039843 0.000013010 0.000077806 65 1 -0.000019521 0.000058586 0.000036279 66 6 -0.000038917 -0.000050240 0.000154944 67 1 0.000048643 0.000018694 -0.000045317 68 6 0.000050097 -0.000045638 -0.000050839 69 1 -0.000014398 0.000001834 -0.000036302 70 6 -0.000095416 -0.000194684 0.000250607 71 6 0.000506038 -0.000406961 0.000188602 72 1 -0.000149078 0.000298772 0.000275242 73 6 -0.000004580 -0.000094851 -0.000087687 74 1 -0.000087573 0.000078392 -0.000141784 75 1 0.000063371 0.000154899 0.000141589 76 1 -0.000040155 -0.000184551 0.000223777 77 6 -0.000080021 -0.000163686 -0.000109082 78 1 0.000172839 -0.000046587 -0.000018477 79 1 0.000014091 0.000142749 0.000137685 80 1 -0.000096398 0.000056861 -0.000195555 81 6 -0.000196659 0.000144586 -0.000065046 82 1 0.000291656 -0.000235872 0.000235512 83 6 0.000197648 0.000165993 -0.000149096 84 1 -0.000253412 0.000260486 0.000181828 85 1 0.000118995 -0.000105975 0.000181640 86 1 -0.000044387 -0.000130919 -0.000122302 87 6 -0.000251000 -0.000112350 -0.000183695 88 1 -0.000014077 0.000014948 -0.000195319 89 1 0.000059431 -0.000227662 0.000181240 90 1 0.000158527 -0.000027924 -0.000126637 91 6 -0.000018390 0.000100832 0.000233576 92 6 0.000007494 0.000446728 -0.000314926 93 6 0.000188435 -0.000062804 0.000149117 94 1 0.000219682 0.000018956 0.000233383 95 6 0.000129503 -0.000032689 -0.000024514 96 1 -0.000012963 0.000001583 0.000052037 97 6 0.000007536 0.000004623 -0.000141804 98 1 -0.000040662 -0.000007622 -0.000044019 99 6 -0.000000155 -0.000172883 0.000203762 100 6 -0.000209656 -0.000311603 -0.000019131 101 1 0.000098285 -0.000014447 -0.000141302 102 6 -0.000119659 -0.000306277 0.000221134 103 1 -0.000115737 -0.000156479 -0.000453724 104 1 0.000146218 0.000057512 0.000074067 105 1 -0.000001165 0.000218047 0.000025155 106 6 -0.000496529 0.000023152 -0.000196962 107 1 0.000003956 0.000114572 -0.000046222 108 1 0.000038994 -0.000048321 0.000052491 109 1 -0.000563481 0.000234532 0.000027550 110 6 0.000022809 0.000158049 -0.000063543 111 1 0.000226094 -0.000042031 -0.000404397 112 6 -0.000067088 0.000075798 0.000167449 113 1 -0.000217762 0.000078583 0.000035202 114 1 0.000038667 -0.000204884 -0.000128248 115 1 0.000050208 0.000066768 -0.000030965 116 6 0.000017223 0.000240784 -0.000074760 117 1 0.000106741 0.000006503 0.000175944 118 1 0.000010558 -0.000137967 -0.000133113 119 1 -0.000165266 -0.000012232 0.000041707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772738 RMS 0.000195962 Leave Link 716 at Tue Oct 8 19:26:51 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003472325 RMS 0.000378345 Search for a local minimum. Step number 22 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37835D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 DE= 1.35D-04 DEPred=-5.18D-05 R=-2.60D+00 Trust test=-2.60D+00 RLast= 2.12D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00168 0.00206 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00232 0.00233 Eigenvalues --- 0.00238 0.00337 0.00362 0.00378 0.00395 Eigenvalues --- 0.00413 0.00426 0.00489 0.00738 0.00881 Eigenvalues --- 0.01057 0.01099 0.01154 0.01193 0.01205 Eigenvalues --- 0.01218 0.01227 0.01250 0.01324 0.01361 Eigenvalues --- 0.01479 0.01638 0.01658 0.01724 0.01858 Eigenvalues --- 0.01902 0.01912 0.01952 0.02036 0.02043 Eigenvalues --- 0.02047 0.02049 0.02053 0.02057 0.02061 Eigenvalues --- 0.02064 0.02083 0.02085 0.02094 0.02096 Eigenvalues --- 0.02115 0.02119 0.02130 0.02132 0.02187 Eigenvalues --- 0.02964 0.03386 0.03531 0.03569 0.03627 Eigenvalues --- 0.03651 0.03688 0.03823 0.03963 0.04066 Eigenvalues --- 0.04565 0.04702 0.04779 0.04813 0.04848 Eigenvalues --- 0.04874 0.04889 0.04895 0.04931 0.05231 Eigenvalues --- 0.05293 0.05328 0.05355 0.05357 0.05372 Eigenvalues --- 0.05393 0.05399 0.05406 0.05408 0.05422 Eigenvalues --- 0.05432 0.05441 0.05456 0.05469 0.05472 Eigenvalues --- 0.05478 0.05483 0.05494 0.05529 0.05547 Eigenvalues --- 0.05552 0.05559 0.05564 0.05567 0.05569 Eigenvalues --- 0.05571 0.05574 0.05580 0.05585 0.05589 Eigenvalues --- 0.05591 0.05594 0.05605 0.05611 0.05639 Eigenvalues --- 0.05670 0.05681 0.05776 0.05941 0.06800 Eigenvalues --- 0.07080 0.08292 0.08650 0.10778 0.12728 Eigenvalues --- 0.14596 0.15559 0.15918 0.15985 0.15993 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16012 0.16023 0.16043 Eigenvalues --- 0.16048 0.16093 0.16106 0.16133 0.16170 Eigenvalues --- 0.16362 0.16711 0.16808 0.16893 0.16973 Eigenvalues --- 0.17068 0.17157 0.17445 0.17787 0.18158 Eigenvalues --- 0.18303 0.18386 0.18427 0.18543 0.18735 Eigenvalues --- 0.19119 0.19320 0.20622 0.21030 0.21568 Eigenvalues --- 0.22095 0.22108 0.22141 0.22166 0.22431 Eigenvalues --- 0.22841 0.23429 0.23469 0.23487 0.23510 Eigenvalues --- 0.24250 0.24380 0.24755 0.24877 0.24909 Eigenvalues --- 0.24947 0.24950 0.24974 0.24992 0.25071 Eigenvalues --- 0.25460 0.26299 0.27923 0.27966 0.27968 Eigenvalues --- 0.28007 0.28040 0.28055 0.28077 0.28087 Eigenvalues --- 0.28143 0.28167 0.28185 0.28197 0.28240 Eigenvalues --- 0.28260 0.28320 0.28368 0.28711 0.29201 Eigenvalues --- 0.29339 0.29444 0.29553 0.29666 0.29776 Eigenvalues --- 0.30129 0.30918 0.31739 0.33081 0.33196 Eigenvalues --- 0.33314 0.33345 0.33351 0.33358 0.33364 Eigenvalues --- 0.33366 0.33383 0.33387 0.33392 0.33395 Eigenvalues --- 0.33399 0.33401 0.33408 0.33410 0.33412 Eigenvalues --- 0.33415 0.33419 0.33423 0.33428 0.33431 Eigenvalues --- 0.33432 0.33437 0.33439 0.33443 0.33447 Eigenvalues --- 0.33455 0.33465 0.33473 0.33479 0.33491 Eigenvalues --- 0.33493 0.33499 0.33505 0.33513 0.33520 Eigenvalues --- 0.33548 0.33555 0.33589 0.33628 0.33673 Eigenvalues --- 0.33698 0.33732 0.33758 0.33783 0.33821 Eigenvalues --- 0.33847 0.33892 0.33925 0.34011 0.34131 Eigenvalues --- 0.34318 0.34438 0.34536 0.34547 0.34555 Eigenvalues --- 0.34560 0.34576 0.34614 0.34628 0.34636 Eigenvalues --- 0.34659 0.34672 0.34725 0.34756 0.35081 Eigenvalues --- 0.35307 0.36959 0.38077 0.38691 0.38813 Eigenvalues --- 0.39404 0.39653 0.39989 0.41312 0.41918 Eigenvalues --- 0.42222 0.42377 0.42826 0.43243 0.44372 Eigenvalues --- 0.44393 0.44486 0.44490 0.44576 0.44666 Eigenvalues --- 0.44687 0.45736 0.45769 0.45811 0.45898 Eigenvalues --- 0.46149 0.51976 0.63693 0.90520 1.09289 Eigenvalues --- 3.13733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-1.27798722D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -1.35D-04 SmlDif= 1.00D-05 RMS Error= 0.7367661128D-03 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.22742 0.77258 Iteration 1 RMS(Cart)= 0.04536161 RMS(Int)= 0.00021827 Iteration 2 RMS(Cart)= 0.00054920 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000596 ITry= 1 IFail=0 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89843 0.00012 0.00538 -0.00050 0.00489 4.90332 R2 4.63668 0.00099 0.00408 -0.00056 0.00353 4.64021 R3 3.54837 0.00140 0.00415 -0.00076 0.00338 3.55175 R4 3.53836 0.00034 0.00207 -0.00131 0.00075 3.53911 R5 2.69413 -0.00018 -0.00108 0.00058 -0.00050 2.69363 R6 2.68592 0.00121 0.00016 0.00117 0.00132 2.68725 R7 2.64661 -0.00010 -0.00047 0.00075 0.00028 2.64688 R8 2.88267 -0.00052 -0.00073 0.00012 -0.00060 2.88207 R9 2.05499 0.00010 -0.00007 0.00053 0.00046 2.05545 R10 2.63364 -0.00035 -0.00067 0.00084 0.00017 2.63381 R11 2.05801 0.00004 -0.00006 0.00044 0.00038 2.05839 R12 2.62891 -0.00026 -0.00051 0.00083 0.00033 2.62924 R13 2.05755 0.00011 -0.00012 0.00054 0.00042 2.05797 R14 2.65084 -0.00011 -0.00009 0.00062 0.00053 2.65137 R15 2.88294 -0.00018 -0.00044 0.00057 0.00012 2.88306 R16 2.07079 0.00010 0.00026 0.00066 0.00092 2.07171 R17 2.91423 -0.00001 0.00019 0.00029 0.00048 2.91471 R18 2.90623 0.00004 0.00066 0.00004 0.00070 2.90693 R19 2.07581 0.00014 0.00024 0.00051 0.00075 2.07656 R20 2.07504 0.00016 0.00050 0.00042 0.00092 2.07596 R21 2.07589 0.00013 0.00007 0.00069 0.00075 2.07664 R22 2.07357 0.00018 0.00036 0.00052 0.00088 2.07445 R23 2.07509 0.00020 0.00034 0.00050 0.00083 2.07592 R24 2.07542 0.00020 0.00029 0.00055 0.00085 2.07627 R25 2.05941 -0.00079 -0.00034 0.00058 0.00023 2.05964 R26 2.91191 -0.00023 -0.00014 0.00020 0.00006 2.91197 R27 2.91462 0.00011 0.00022 0.00027 0.00049 2.91511 R28 2.07623 0.00013 0.00024 0.00059 0.00083 2.07706 R29 2.07567 0.00014 0.00020 0.00057 0.00078 2.07645 R30 2.06858 0.00045 0.00033 0.00048 0.00081 2.06940 R31 2.07474 0.00014 0.00022 0.00056 0.00078 2.07551 R32 2.07595 0.00028 0.00050 0.00049 0.00099 2.07694 R33 2.07383 0.00033 0.00017 0.00069 0.00086 2.07469 R34 2.68718 0.00061 -0.00078 0.00090 0.00012 2.68729 R35 2.69610 -0.00071 -0.00155 0.00059 -0.00097 2.69513 R36 2.65028 -0.00046 -0.00039 0.00040 0.00001 2.65029 R37 2.87438 -0.00041 -0.00159 0.00031 -0.00128 2.87311 R38 2.05466 0.00022 0.00026 0.00050 0.00076 2.05542 R39 2.62989 -0.00004 -0.00081 0.00110 0.00029 2.63018 R40 2.05764 0.00004 -0.00008 0.00046 0.00038 2.05802 R41 2.62819 -0.00002 -0.00014 0.00083 0.00069 2.62888 R42 2.05687 0.00008 -0.00009 0.00052 0.00044 2.05730 R43 2.64780 0.00000 -0.00045 0.00082 0.00037 2.64817 R44 2.88984 -0.00032 -0.00132 0.00072 -0.00060 2.88925 R45 2.08099 0.00012 -0.00040 0.00098 0.00058 2.08157 R46 2.90190 0.00012 0.00034 0.00005 0.00039 2.90229 R47 2.90763 -0.00010 0.00049 -0.00010 0.00039 2.90802 R48 2.07564 0.00018 0.00011 0.00062 0.00073 2.07636 R49 2.07199 0.00004 -0.00015 0.00047 0.00032 2.07231 R50 2.07001 0.00020 0.00099 0.00014 0.00113 2.07115 R51 2.07276 0.00018 0.00030 0.00055 0.00085 2.07361 R52 2.07433 0.00026 0.00043 0.00049 0.00093 2.07525 R53 2.07395 0.00036 0.00030 0.00078 0.00108 2.07503 R54 2.06584 -0.00004 -0.00053 0.00062 0.00008 2.06592 R55 2.91120 0.00001 0.00031 0.00011 0.00042 2.91162 R56 2.91372 0.00007 0.00011 0.00034 0.00045 2.91416 R57 2.07653 0.00018 0.00030 0.00051 0.00082 2.07735 R58 2.07577 0.00018 0.00028 0.00054 0.00081 2.07658 R59 2.06883 0.00028 0.00062 0.00049 0.00111 2.06994 R60 2.07375 0.00021 0.00043 0.00051 0.00094 2.07469 R61 2.07564 0.00023 0.00048 0.00047 0.00095 2.07659 R62 2.07487 0.00020 0.00020 0.00066 0.00086 2.07573 R63 3.48662 -0.00073 -0.00159 -0.00037 -0.00196 3.48465 R64 3.49489 0.00037 0.00063 -0.00052 0.00011 3.49501 R65 2.68958 -0.00068 -0.00140 0.00039 -0.00100 2.68858 R66 2.69141 0.00025 -0.00012 0.00001 -0.00011 2.69130 R67 2.64530 -0.00020 -0.00058 0.00086 0.00029 2.64559 R68 2.87759 0.00007 -0.00082 0.00079 -0.00003 2.87756 R69 2.05711 0.00004 -0.00019 0.00052 0.00033 2.05745 R70 2.63213 0.00007 -0.00039 0.00105 0.00066 2.63279 R71 2.05787 0.00003 -0.00008 0.00045 0.00036 2.05823 R72 2.63011 0.00009 -0.00031 0.00100 0.00069 2.63080 R73 2.05639 0.00002 -0.00006 0.00045 0.00039 2.05678 R74 2.64945 0.00006 -0.00026 0.00071 0.00045 2.64990 R75 2.88587 0.00024 -0.00094 0.00079 -0.00015 2.88572 R76 2.06820 0.00011 0.00002 0.00061 0.00063 2.06883 R77 2.91003 0.00008 0.00077 0.00004 0.00081 2.91084 R78 2.91023 0.00007 0.00008 0.00043 0.00051 2.91074 R79 2.07657 0.00018 0.00026 0.00054 0.00081 2.07738 R80 2.07489 0.00021 0.00042 0.00048 0.00090 2.07580 R81 2.06894 0.00026 0.00040 0.00060 0.00100 2.06994 R82 2.07369 0.00018 0.00032 0.00050 0.00082 2.07451 R83 2.07561 0.00020 0.00040 0.00047 0.00087 2.07648 R84 2.07448 0.00023 0.00054 0.00043 0.00097 2.07545 R85 2.06926 0.00025 -0.00046 0.00096 0.00050 2.06976 R86 2.91492 -0.00016 -0.00006 0.00021 0.00015 2.91507 R87 2.91265 0.00020 -0.00015 0.00058 0.00043 2.91308 R88 2.06978 0.00036 0.00060 0.00060 0.00120 2.07099 R89 2.07541 0.00020 0.00032 0.00052 0.00084 2.07624 R90 2.07370 0.00014 0.00072 0.00029 0.00101 2.07471 R91 2.07564 0.00019 0.00011 0.00059 0.00070 2.07634 R92 2.07692 0.00029 0.00047 0.00050 0.00098 2.07790 R93 2.07319 0.00007 0.00051 0.00049 0.00101 2.07420 R94 2.69111 -0.00010 -0.00087 0.00007 -0.00080 2.69031 R95 2.69286 0.00011 -0.00053 0.00068 0.00014 2.69301 R96 2.64952 -0.00024 -0.00076 0.00077 0.00001 2.64952 R97 2.88776 -0.00128 -0.00176 0.00020 -0.00156 2.88620 R98 2.05583 0.00018 0.00006 0.00049 0.00055 2.05638 R99 2.62827 -0.00014 -0.00020 0.00088 0.00068 2.62894 R100 2.05763 0.00003 -0.00007 0.00044 0.00037 2.05800 R101 2.62916 -0.00009 -0.00022 0.00096 0.00074 2.62990 R102 2.05607 0.00005 -0.00007 0.00047 0.00040 2.05647 R103 2.64694 -0.00011 -0.00029 0.00081 0.00052 2.64746 R104 2.88113 0.00009 -0.00110 0.00092 -0.00018 2.88095 R105 2.06882 0.00014 0.00009 0.00054 0.00063 2.06944 R106 2.91727 -0.00015 -0.00020 0.00021 0.00001 2.91728 R107 2.91621 -0.00036 -0.00036 0.00039 0.00003 2.91624 R108 2.06883 0.00044 0.00076 0.00059 0.00135 2.07018 R109 2.07432 0.00017 0.00054 0.00041 0.00095 2.07527 R110 2.07531 0.00013 0.00025 0.00051 0.00076 2.07608 R111 2.07285 0.00004 0.00021 0.00057 0.00078 2.07363 R112 2.06922 0.00006 0.00078 0.00033 0.00111 2.07033 R113 2.07445 0.00053 0.00059 0.00057 0.00116 2.07560 R114 2.06404 0.00032 0.00013 0.00056 0.00069 2.06473 R115 2.91372 0.00006 -0.00002 0.00030 0.00028 2.91400 R116 2.91605 -0.00004 -0.00017 0.00040 0.00023 2.91628 R117 2.07604 0.00023 0.00039 0.00052 0.00091 2.07694 R118 2.07472 0.00024 0.00041 0.00059 0.00100 2.07572 R119 2.06679 0.00009 0.00005 0.00059 0.00064 2.06742 R120 2.06939 0.00020 0.00003 0.00066 0.00069 2.07008 R121 2.07557 0.00019 0.00029 0.00055 0.00084 2.07641 R122 2.07425 0.00016 0.00028 0.00053 0.00082 2.07507 A1 1.68766 0.00347 -0.00284 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0.00324 -0.00206 0.00118 3.14054 D249 -0.03998 -0.00035 -0.01155 0.00393 -0.00762 -0.04760 D250 2.04373 -0.00053 -0.01245 0.00339 -0.00906 2.03467 D251 -2.09817 -0.00070 -0.01355 0.00417 -0.00937 -2.10754 D252 3.11799 -0.00035 -0.01626 0.00458 -0.01168 3.10631 D253 -1.08149 -0.00053 -0.01717 0.00405 -0.01312 -1.09461 D254 1.05979 -0.00070 -0.01827 0.00483 -0.01343 1.04636 D255 -3.12567 -0.00005 -0.00070 0.00030 -0.00040 -3.12608 D256 0.02856 -0.00012 -0.00012 -0.00029 -0.00041 0.02815 D257 0.00520 0.00007 0.00133 -0.00045 0.00088 0.00608 D258 -3.12376 -0.00001 0.00191 -0.00104 0.00088 -3.12288 D259 3.11536 0.00017 0.00109 0.00013 0.00123 3.11659 D260 -0.02196 0.00008 0.00098 0.00090 0.00188 -0.02007 D261 -0.01359 0.00009 0.00168 -0.00046 0.00122 -0.01237 D262 3.13228 0.00000 0.00157 0.00031 0.00188 3.13416 D263 -0.02592 0.00012 -0.00052 0.00026 -0.00026 -0.02618 D264 3.11972 0.00026 0.00228 -0.00159 0.00069 3.12041 D265 3.11990 0.00003 -0.00063 0.00102 0.00039 3.12029 D266 -0.01764 0.00017 0.00217 -0.00083 0.00134 -0.01630 D267 0.16671 -0.00015 -0.00647 -0.00090 -0.00737 0.15934 D268 -1.91015 -0.00012 -0.00621 -0.00062 -0.00683 -1.91698 D269 2.21503 -0.00006 -0.00404 -0.00166 -0.00570 2.20933 D270 -2.97915 -0.00030 -0.00942 0.00105 -0.00837 -2.98752 D271 1.22718 -0.00027 -0.00916 0.00132 -0.00783 1.21934 D272 -0.93083 -0.00020 -0.00699 0.00028 -0.00670 -0.93753 D273 -1.01435 -0.00031 0.00361 0.00184 0.00545 -1.00890 D274 -3.11681 -0.00025 0.00418 0.00189 0.00607 -3.11074 D275 1.08905 -0.00030 0.00360 0.00196 0.00556 1.09461 D276 1.07440 -0.00013 0.00435 0.00096 0.00531 1.07971 D277 -1.02805 -0.00007 0.00492 0.00101 0.00593 -1.02212 D278 -3.10538 -0.00012 0.00434 0.00107 0.00542 -3.09997 D279 3.11529 0.00041 0.00541 0.00130 0.00672 3.12201 D280 1.01284 0.00046 0.00598 0.00136 0.00733 1.02018 D281 -1.06449 0.00042 0.00540 0.00142 0.00682 -1.05767 D282 3.13884 0.00027 0.00520 -0.00365 0.00155 3.14039 D283 1.05177 0.00016 0.00500 -0.00329 0.00171 1.05348 D284 -1.06508 0.00021 0.00495 -0.00344 0.00151 -1.06357 D285 1.06670 0.00003 0.00304 -0.00306 -0.00002 1.06668 D286 -1.02037 -0.00008 0.00284 -0.00270 0.00014 -1.02023 D287 -3.13721 -0.00003 0.00279 -0.00285 -0.00006 -3.13727 D288 -0.98326 0.00002 0.00355 -0.00341 0.00014 -0.98312 D289 -3.07033 -0.00010 0.00335 -0.00306 0.00030 -3.07003 D290 1.09602 -0.00004 0.00330 -0.00320 0.00010 1.09611 D291 -1.08548 0.00001 -0.00790 -0.00543 -0.01333 -1.09881 D292 3.12078 0.00000 -0.00838 -0.00531 -0.01369 3.10709 D293 1.01606 0.00003 -0.00776 -0.00524 -0.01300 1.00306 D294 3.12833 -0.00003 -0.00841 -0.00529 -0.01370 3.11463 D295 1.05141 -0.00005 -0.00889 -0.00517 -0.01406 1.03735 D296 -1.05332 -0.00001 -0.00827 -0.00510 -0.01338 -1.06669 D297 1.09157 -0.00005 -0.00961 -0.00463 -0.01424 1.07733 D298 -0.98535 -0.00006 -0.01009 -0.00451 -0.01460 -0.99995 D299 -3.09008 -0.00002 -0.00948 -0.00444 -0.01392 -3.10399 D300 -0.91100 -0.00004 0.00490 -0.00179 0.00312 -0.90788 D301 -3.00882 -0.00002 0.00452 -0.00130 0.00322 -3.00561 D302 1.19870 -0.00003 0.00474 -0.00144 0.00330 1.20200 D303 1.14768 0.00005 0.00645 -0.00216 0.00429 1.15197 D304 -0.95015 0.00007 0.00607 -0.00168 0.00439 -0.94576 D305 -3.02580 0.00006 0.00628 -0.00181 0.00447 -3.02133 D306 -3.08021 -0.00001 0.00597 -0.00258 0.00339 -3.07682 D307 1.10515 0.00001 0.00558 -0.00209 0.00349 1.10864 D308 -0.97050 0.00000 0.00580 -0.00223 0.00357 -0.96693 Item Value Threshold Converged? Maximum Force 0.003472 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.213482 0.001800 NO RMS Displacement 0.045449 0.001200 NO Predicted change in Energy=-1.774950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 19:26:54 2013, MaxMem= 2147483648 cpu: 17.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.99D-03 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 50 0 0.107629 -0.551914 -1.495909 2 15 0 1.865112 0.369080 0.176100 3 6 0 3.206687 0.457009 -1.137287 4 6 0 3.611973 1.750373 -1.578582 5 6 0 4.647686 1.864032 -2.514669 6 1 0 4.960649 2.849918 -2.851072 7 6 0 5.297842 0.736282 -3.012687 8 1 0 6.114960 0.843809 -3.724889 9 6 0 4.886918 -0.527513 -2.600654 10 1 0 5.381164 -1.411315 -3.001401 11 6 0 3.836466 -0.694043 -1.685583 12 6 0 2.917033 3.015163 -1.085250 13 1 0 2.541821 2.805504 -0.076718 14 6 0 1.685630 3.320652 -1.962352 15 1 0 1.987099 3.483258 -3.006473 16 1 0 1.169411 4.221177 -1.602645 17 1 0 0.970104 2.486929 -1.939159 18 6 0 3.829666 4.249356 -0.984375 19 1 0 4.740880 4.022559 -0.415767 20 1 0 3.291746 5.059928 -0.474098 21 1 0 4.125224 4.623855 -1.974105 22 6 0 3.434444 -2.126928 -1.349682 23 1 0 2.544495 -2.096034 -0.721228 24 6 0 4.532260 -2.847268 -0.543185 25 1 0 5.460118 -2.909955 -1.129053 26 1 0 4.212118 -3.868874 -0.295772 27 1 0 4.741247 -2.315585 0.391071 28 6 0 3.064509 -2.926761 -2.615801 29 1 0 2.276369 -2.417795 -3.186838 30 1 0 2.701647 -3.925150 -2.333835 31 1 0 3.933336 -3.055932 -3.274432 32 6 0 2.634270 -0.795358 1.425071 33 6 0 2.122286 -2.068199 1.799221 34 6 0 2.810053 -2.834937 2.751075 35 1 0 2.413815 -3.806890 3.036295 36 6 0 3.993789 -2.386339 3.329623 37 1 0 4.521237 -3.005142 4.054140 38 6 0 4.486965 -1.133983 2.977965 39 1 0 5.406114 -0.768794 3.432963 40 6 0 3.821166 -0.316761 2.054575 41 6 0 0.827893 -2.638094 1.241255 42 1 0 0.665214 -2.171077 0.256988 43 6 0 -0.360966 -2.244393 2.130288 44 1 0 -0.224393 -2.663489 3.136761 45 1 0 -1.300591 -2.630895 1.717624 46 1 0 -0.449188 -1.155314 2.215998 47 6 0 0.847262 -4.155458 0.985689 48 1 0 1.727815 -4.447781 0.399808 49 1 0 -0.056083 -4.442436 0.431068 50 1 0 0.852280 -4.724381 1.924857 51 6 0 4.431101 1.060068 1.790136 52 1 0 3.741156 1.626871 1.159356 53 6 0 5.769779 0.948125 1.035579 54 1 0 6.504031 0.392194 1.635780 55 1 0 6.177384 1.949256 0.837759 56 1 0 5.637342 0.433282 0.077862 57 6 0 4.591485 1.869478 3.092914 58 1 0 3.631460 1.959530 3.617871 59 1 0 4.959756 2.878511 2.861020 60 1 0 5.311016 1.396229 3.774717 61 15 0 -1.879522 0.183365 -0.254928 62 6 0 -3.441280 -0.318414 -1.097224 63 6 0 -4.366274 0.692752 -1.479463 64 6 0 -5.572208 0.323259 -2.087048 65 1 0 -6.283329 1.099317 -2.365301 66 6 0 -5.867028 -1.012501 -2.351377 67 1 0 -6.805698 -1.283435 -2.832816 68 6 0 -4.951843 -1.999388 -1.995570 69 1 0 -5.182176 -3.042416 -2.204518 70 6 0 -3.743644 -1.685731 -1.356648 71 6 0 -4.107774 2.173804 -1.237799 72 1 0 -3.063635 2.273594 -0.924180 73 6 0 -4.995105 2.717859 -0.102314 74 1 0 -6.057382 2.626179 -0.369946 75 1 0 -4.774801 3.779256 0.075244 76 1 0 -4.820981 2.168580 0.829240 77 6 0 -4.267125 3.012438 -2.519914 78 1 0 -3.629897 2.623648 -3.324847 79 1 0 -3.982066 4.054529 -2.319400 80 1 0 -5.306736 3.011885 -2.874067 81 6 0 -2.832754 -2.850676 -0.975742 82 1 0 -2.024613 -2.454433 -0.351627 83 6 0 -3.556877 -3.929595 -0.144386 84 1 0 -4.021420 -3.497306 0.749126 85 1 0 -2.836735 -4.696040 0.173578 86 1 0 -4.340118 -4.429081 -0.729546 87 6 0 -2.192508 -3.482716 -2.227519 88 1 0 -2.965718 -3.922152 -2.872734 89 1 0 -1.491265 -4.278658 -1.938027 90 1 0 -1.645539 -2.733306 -2.814012 91 6 0 -2.341495 1.022683 1.327062 92 6 0 -1.868159 2.334082 1.615094 93 6 0 -2.385502 3.005849 2.731730 94 1 0 -2.037096 4.015387 2.940536 95 6 0 -3.333602 2.421471 3.565386 96 1 0 -3.729966 2.970646 4.418221 97 6 0 -3.757987 1.121819 3.305427 98 1 0 -4.481827 0.647864 3.965489 99 6 0 -3.269616 0.398037 2.209816 100 6 0 -0.834152 3.087571 0.780968 101 1 0 -0.492574 2.436161 -0.030351 102 6 0 -1.431789 4.365360 0.153853 103 1 0 -2.300267 4.145373 -0.476589 104 1 0 -0.674512 4.866548 -0.463688 105 1 0 -1.749047 5.066724 0.937679 106 6 0 0.399333 3.453062 1.633270 107 1 0 1.129688 3.991823 1.016483 108 1 0 0.880954 2.551783 2.028259 109 1 0 0.118378 4.105683 2.470855 110 6 0 -3.782078 -1.027366 2.037173 111 1 0 -3.196348 -1.501515 1.246037 112 6 0 -5.267347 -1.041129 1.622904 113 1 0 -5.879631 -0.592931 2.418004 114 1 0 -5.611145 -2.072892 1.468618 115 1 0 -5.431368 -0.480312 0.697978 116 6 0 -3.581644 -1.871547 3.313393 117 1 0 -2.545279 -1.823893 3.665055 118 1 0 -3.832707 -2.920839 3.105321 119 1 0 -4.237652 -1.525653 4.123199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749851 0.0418700 0.0392659 Leave Link 202 at Tue Oct 8 19:26:54 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7924.5215468553 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3402844313 Hartrees. Nuclear repulsion after empirical dispersion term = 7924.1812624240 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 19:26:54 2013, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125539 LenP2D= 260252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.01D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1449 1449 1449 1450 1450 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 19:27:07 2013, MaxMem= 2147483648 cpu: 99.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 19:27:07 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000948 0.000841 -0.000891 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.41824992809 Leave Link 401 at Tue Oct 8 19:27:47 2013, MaxMem= 2147483648 cpu: 312.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41429562535 DIIS: error= 8.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41429562535 IErMin= 1 ErrMin= 8.04D-04 ErrMax= 8.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 3.57D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.437 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=2.86D-02 OVMax= 9.05D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.14D-04 CP: 1.00D+00 E= -2555.41998403034 Delta-E= -0.005688404994 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41998403034 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 3.57D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.150D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.150D-01 0.985D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=5.78D-03 DE=-5.69D-03 OVMax= 8.59D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.73D-05 CP: 1.00D+00 9.92D-01 E= -2555.41969066383 Delta-E= 0.000293366516 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41998403034 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 4.99D-05 IDIUse=3 WtCom= 3.74D-01 WtEn= 6.26D-01 Coeff-Com: -0.610D-03 0.708D+00 0.292D+00 Coeff-En: 0.000D+00 0.825D+00 0.175D+00 Coeff: -0.228D-03 0.782D+00 0.219D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.77D-03 DE= 2.93D-04 OVMax= 5.46D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 9.94D-01 8.44D-01 E= -2555.41996324504 Delta-E= -0.000272581206 Rises=F Damp=F DIIS: error= 7.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2555.41998403034 IErMin= 4 ErrMin= 7.15D-05 ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 4.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.442D+00 0.101D+00 0.459D+00 Coeff: -0.152D-02 0.442D+00 0.101D+00 0.459D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=1.11D-03 DE=-2.73D-04 OVMax= 1.66D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.09D-06 CP: 1.00D+00 9.94D-01 7.87D-01 1.35D+00 E= -2555.41994706328 Delta-E= 0.000016181759 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -2555.41998403034 IErMin= 5 ErrMin= 5.45D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-03 0.237D+00 0.308D-01 0.377D+00 0.356D+00 Coeff: -0.944D-03 0.237D+00 0.308D-01 0.377D+00 0.356D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=8.10D-04 DE= 1.62D-05 OVMax= 1.38D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2555.42115323246 Delta-E= -0.001206169181 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42115323246 IErMin= 1 ErrMin= 4.00D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-04 BMatP= 2.74D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=8.10D-04 DE=-1.21D-03 OVMax= 3.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.10D-04 CP: 9.89D-01 E= -2555.42140502380 Delta-E= -0.000251791347 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42140502380 IErMin= 2 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-06 BMatP= 2.74D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-01 0.965D+00 Coeff: 0.352D-01 0.965D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=3.13D-03 DE=-2.52D-04 OVMax= 7.91D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 9.89D-01 1.00D+00 E= -2555.42127061656 Delta-E= 0.000134407241 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42140502380 IErMin= 2 ErrMin= 6.63D-05 ErrMax= 2.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 8.06D-06 IDIUse=3 WtCom= 3.80D-01 WtEn= 6.20D-01 Coeff-Com: 0.130D-02 0.787D+00 0.212D+00 Coeff-En: 0.000D+00 0.861D+00 0.139D+00 Coeff: 0.494D-03 0.833D+00 0.167D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=1.83D-03 DE= 1.34D-04 OVMax= 5.27D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 9.89D-01 1.00D+00 4.00D-01 E= -2555.42140890025 Delta-E= -0.000138283684 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42140890025 IErMin= 4 ErrMin= 4.46D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 8.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.552D+00 0.687D-01 0.380D+00 Coeff: -0.151D-03 0.552D+00 0.687D-01 0.380D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=4.10D-04 DE=-1.38D-04 OVMax= 1.05D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 9.89D-01 1.00D+00 2.57D-01 7.34D-01 E= -2555.42141585640 Delta-E= -0.000006956154 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42141585640 IErMin= 5 ErrMin= 6.84D-06 ErrMax= 6.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 5.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.311D+00 0.215D-01 0.286D+00 0.382D+00 Coeff: -0.235D-03 0.311D+00 0.215D-01 0.286D+00 0.382D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=7.32D-05 DE=-6.96D-06 OVMax= 1.29D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 9.89D-01 1.00D+00 2.42D-01 6.59D-01 5.77D-01 E= -2555.42141599210 Delta-E= -0.000000135700 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42141599210 IErMin= 6 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.132D+00 0.477D-02 0.137D+00 0.235D+00 0.492D+00 Coeff: -0.125D-03 0.132D+00 0.477D-02 0.137D+00 0.235D+00 0.492D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.58D-05 DE=-1.36D-07 OVMax= 2.76D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.63D-08 CP: 9.89D-01 1.00D+00 2.38D-01 6.52D-01 6.14D-01 CP: 8.10D-01 E= -2555.42141599843 Delta-E= -0.000000006325 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42141599843 IErMin= 7 ErrMin= 5.69D-07 ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 6.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-04 0.490D-01 0.816D-03 0.543D-01 0.105D+00 0.333D+00 Coeff-Com: 0.458D+00 Coeff: -0.559D-04 0.490D-01 0.816D-03 0.543D-01 0.105D+00 0.333D+00 Coeff: 0.458D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=4.56D-06 DE=-6.32D-09 OVMax= 1.24D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 9.89D-01 1.00D+00 2.39D-01 6.62D-01 6.10D-01 CP: 8.16D-01 7.81D-01 E= -2555.42141599877 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42141599877 IErMin= 8 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.105D-01-0.433D-03 0.141D-01 0.353D-01 0.165D+00 Coeff-Com: 0.363D+00 0.413D+00 Coeff: -0.171D-04 0.105D-01-0.433D-03 0.141D-01 0.353D-01 0.165D+00 Coeff: 0.363D+00 0.413D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=3.42D-06 DE=-3.40D-10 OVMax= 7.14D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 9.89D-01 1.00D+00 2.39D-01 6.58D-01 6.08D-01 CP: 8.40D-01 8.37D-01 5.66D-01 E= -2555.42141599931 Delta-E= -0.000000000548 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42141599931 IErMin= 9 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-05 0.146D-02-0.300D-03 0.307D-02 0.117D-01 0.740D-01 Coeff-Com: 0.194D+00 0.302D+00 0.414D+00 Coeff: -0.573D-05 0.146D-02-0.300D-03 0.307D-02 0.117D-01 0.740D-01 Coeff: 0.194D+00 0.302D+00 0.414D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=8.29D-07 DE=-5.48D-10 OVMax= 1.93D-06 SCF Done: E(RB97D) = -2555.42141600 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0045 KE= 2.544046284354D+03 PE=-2.181550897442D+04 EE= 8.791860011639D+03 Leave Link 502 at Tue Oct 8 19:46:15 2013, MaxMem= 2147483648 cpu: 8852.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125539 LenP2D= 260252. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 19:46:22 2013, MaxMem= 2147483648 cpu: 47.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 19:46:22 2013, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 19:57:15 2013, MaxMem= 2147483648 cpu: 5220.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.89102792D-01-2.27656188D-01 1.19621692D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000037517 -0.000051406 -0.000232909 2 15 -0.000164075 0.000083254 0.000181936 3 6 0.000155231 0.000252262 -0.000002292 4 6 0.000239654 -0.000169992 -0.000082169 5 6 0.000009373 -0.000113380 -0.000028489 6 1 0.000000067 -0.000147701 -0.000030361 7 6 -0.000188980 0.000008376 0.000012503 8 1 -0.000089064 -0.000005035 -0.000022719 9 6 -0.000064470 0.000079815 0.000063633 10 1 -0.000043627 0.000130092 0.000058718 11 6 0.000070998 0.000107117 -0.000081081 12 6 0.000112203 -0.000092863 -0.000060829 13 1 -0.000005522 0.000313351 -0.000090855 14 6 -0.000022050 0.000021864 -0.000059074 15 1 -0.000066752 -0.000054415 0.000080788 16 1 0.000056697 -0.000089453 0.000017971 17 1 0.000078528 0.000137907 0.000122376 18 6 -0.000088364 0.000122015 0.000056326 19 1 -0.000035767 0.000045637 -0.000074551 20 1 0.000064831 -0.000044095 -0.000014849 21 1 -0.000071827 -0.000064054 -0.000004739 22 6 0.000162363 0.000025390 0.000007098 23 1 0.000423952 -0.000131370 0.000046050 24 6 0.000026299 -0.000020868 0.000047700 25 1 -0.000058435 0.000028115 -0.000043190 26 1 0.000036749 0.000099054 0.000032061 27 1 0.000062915 -0.000059337 -0.000136832 28 6 -0.000018197 -0.000055502 -0.000072476 29 1 0.000011521 -0.000100183 0.000047726 30 1 0.000033675 0.000050051 -0.000002858 31 1 -0.000171362 -0.000006504 -0.000009677 32 6 0.000125507 -0.000140323 0.000151575 33 6 -0.000045851 -0.000224528 0.000154919 34 6 0.000060702 0.000113341 -0.000005132 35 1 0.000066083 0.000097449 0.000110774 36 6 0.000046321 0.000189366 -0.000076789 37 1 0.000033107 0.000066855 -0.000063778 38 6 -0.000021030 -0.000151881 -0.000128648 39 1 -0.000020913 -0.000089325 -0.000132885 40 6 -0.000381595 0.000063992 -0.000026592 41 6 -0.000007413 -0.000104879 0.000200809 42 1 -0.000202542 -0.000060902 0.000079141 43 6 -0.000091339 0.000082185 -0.000100543 44 1 0.000073763 0.000059363 -0.000059837 45 1 0.000008697 -0.000039700 0.000201911 46 1 -0.000058998 -0.000016437 -0.000014179 47 6 -0.000023946 -0.000018168 -0.000135415 48 1 -0.000085038 0.000032015 -0.000027063 49 1 0.000029848 -0.000006331 0.000106308 50 1 0.000055346 0.000060671 -0.000082856 51 6 0.000044216 -0.000155560 -0.000079075 52 1 -0.000000659 -0.000212975 -0.000015898 53 6 0.000118233 -0.000096246 0.000024452 54 1 -0.000044849 0.000049820 -0.000030052 55 1 -0.000034541 -0.000083231 -0.000029279 56 1 -0.000053908 -0.000026922 0.000267810 57 6 0.000004573 0.000089300 0.000085510 58 1 0.000062398 0.000001792 0.000000557 59 1 -0.000025278 -0.000061499 -0.000018639 60 1 0.000003506 0.000170708 -0.000075998 61 15 0.000004766 0.000230485 0.000121235 62 6 -0.000284671 0.000163058 0.000053049 63 6 -0.000158521 -0.000065167 -0.000102175 64 6 0.000102762 -0.000074375 0.000070292 65 1 0.000024987 -0.000103552 0.000031985 66 6 0.000015221 -0.000048526 0.000243406 67 1 0.000052978 0.000005590 0.000084212 68 6 -0.000000837 0.000055027 0.000009799 69 1 -0.000013367 0.000022002 0.000070270 70 6 -0.000058829 -0.000061322 0.000010114 71 6 0.000217999 -0.000093661 -0.000109716 72 1 -0.000012739 -0.000021973 -0.000133405 73 6 -0.000131260 -0.000008541 -0.000024919 74 1 0.000054808 -0.000008459 0.000057522 75 1 0.000013151 -0.000063996 -0.000034992 76 1 0.000092400 0.000157040 -0.000099841 77 6 0.000007220 0.000032237 0.000047309 78 1 -0.000073094 0.000039779 0.000022751 79 1 -0.000000473 -0.000048064 -0.000053634 80 1 0.000017713 -0.000011622 0.000073582 81 6 0.000178941 -0.000033699 -0.000176511 82 1 0.000011182 -0.000024052 -0.000327019 83 6 -0.000015074 0.000011231 -0.000067706 84 1 0.000186381 -0.000149010 -0.000091243 85 1 -0.000033958 0.000073704 -0.000024901 86 1 0.000002300 0.000029277 -0.000019188 87 6 -0.000051120 -0.000089811 -0.000014761 88 1 0.000016216 0.000017940 0.000100280 89 1 -0.000008842 0.000065791 -0.000029640 90 1 -0.000055536 -0.000045406 -0.000003357 91 6 -0.000136878 -0.000043599 -0.000038572 92 6 -0.000094141 0.000044728 0.000054762 93 6 -0.000004302 -0.000062230 -0.000032680 94 1 0.000060529 -0.000068901 -0.000000383 95 6 0.000183134 -0.000050190 -0.000083392 96 1 0.000081888 -0.000047382 -0.000021366 97 6 0.000118412 -0.000008345 -0.000030434 98 1 0.000078768 0.000026182 -0.000010557 99 6 -0.000075846 -0.000083410 0.000266701 100 6 -0.000068395 -0.000102945 0.000050574 101 1 -0.000150503 0.000064759 0.000048647 102 6 0.000010161 -0.000009440 0.000024532 103 1 0.000023624 0.000010090 0.000126769 104 1 -0.000074239 -0.000000916 -0.000028705 105 1 0.000077540 -0.000032971 -0.000030997 106 6 -0.000022116 0.000055416 -0.000018077 107 1 -0.000051779 -0.000060194 -0.000071850 108 1 0.000069099 0.000001869 0.000001640 109 1 -0.000079593 -0.000016397 -0.000089770 110 6 0.000039649 0.000098381 0.000048018 111 1 -0.000211682 0.000179061 0.000093972 112 6 -0.000033835 0.000030468 0.000042862 113 1 0.000075780 0.000007353 -0.000017874 114 1 -0.000012918 0.000138138 0.000048779 115 1 -0.000015956 -0.000051925 0.000042043 116 6 -0.000035663 0.000030567 0.000010840 117 1 -0.000069621 0.000034637 -0.000122273 118 1 0.000001936 0.000054737 0.000077658 119 1 0.000087765 0.000024440 -0.000029708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423952 RMS 0.000095676 Leave Link 716 at Tue Oct 8 19:57:15 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320745 RMS 0.000187351 Search for a local minimum. Step number 23 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18735D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 DE= -1.21D-04 DEPred=-1.77D-04 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4090D-02 4.7404D-01 Trust test= 6.80D-01 RLast= 1.58D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 Eigenvalues --- 0.00164 0.00169 0.00227 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00231 0.00232 0.00233 Eigenvalues --- 0.00237 0.00294 0.00361 0.00379 0.00388 Eigenvalues --- 0.00414 0.00446 0.00657 0.00721 0.00933 Eigenvalues --- 0.01067 0.01113 0.01180 0.01200 0.01207 Eigenvalues --- 0.01222 0.01241 0.01280 0.01343 0.01415 Eigenvalues --- 0.01572 0.01639 0.01700 0.01770 0.01866 Eigenvalues --- 0.01900 0.01928 0.02023 0.02041 0.02047 Eigenvalues --- 0.02049 0.02052 0.02055 0.02058 0.02061 Eigenvalues --- 0.02082 0.02084 0.02094 0.02095 0.02113 Eigenvalues --- 0.02118 0.02127 0.02130 0.02140 0.02331 Eigenvalues --- 0.03111 0.03388 0.03472 0.03577 0.03613 Eigenvalues --- 0.03654 0.03728 0.03863 0.03953 0.04072 Eigenvalues --- 0.04546 0.04750 0.04807 0.04836 0.04855 Eigenvalues --- 0.04881 0.04897 0.04911 0.04940 0.05286 Eigenvalues --- 0.05327 0.05355 0.05359 0.05365 0.05382 Eigenvalues --- 0.05391 0.05397 0.05405 0.05412 0.05422 Eigenvalues --- 0.05431 0.05436 0.05471 0.05473 0.05477 Eigenvalues --- 0.05481 0.05497 0.05511 0.05530 0.05547 Eigenvalues --- 0.05554 0.05558 0.05568 0.05568 0.05570 Eigenvalues --- 0.05572 0.05577 0.05577 0.05586 0.05592 Eigenvalues --- 0.05595 0.05597 0.05611 0.05617 0.05656 Eigenvalues --- 0.05690 0.05701 0.05759 0.05908 0.07135 Eigenvalues --- 0.07444 0.08439 0.09675 0.10915 0.13533 Eigenvalues --- 0.14673 0.15388 0.15835 0.15987 0.15991 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16012 0.16023 0.16030 0.16040 Eigenvalues --- 0.16077 0.16090 0.16117 0.16134 0.16171 Eigenvalues --- 0.16382 0.16694 0.16818 0.16860 0.16962 Eigenvalues --- 0.17103 0.17511 0.17656 0.17873 0.18183 Eigenvalues --- 0.18373 0.18399 0.18508 0.18657 0.18726 Eigenvalues --- 0.19225 0.20117 0.20865 0.21044 0.21742 Eigenvalues --- 0.22078 0.22094 0.22138 0.22207 0.22339 Eigenvalues --- 0.22933 0.23441 0.23467 0.23487 0.23498 Eigenvalues --- 0.24094 0.24511 0.24664 0.24875 0.24911 Eigenvalues --- 0.24943 0.24959 0.24973 0.25048 0.25398 Eigenvalues --- 0.25907 0.26517 0.27858 0.27958 0.27979 Eigenvalues --- 0.27997 0.28037 0.28050 0.28077 0.28098 Eigenvalues --- 0.28114 0.28167 0.28182 0.28193 0.28226 Eigenvalues --- 0.28280 0.28290 0.28383 0.28822 0.29172 Eigenvalues --- 0.29347 0.29519 0.29590 0.29713 0.30117 Eigenvalues --- 0.30253 0.30688 0.31320 0.32605 0.33195 Eigenvalues --- 0.33286 0.33315 0.33350 0.33353 0.33363 Eigenvalues --- 0.33366 0.33369 0.33387 0.33391 0.33398 Eigenvalues --- 0.33400 0.33405 0.33409 0.33411 0.33414 Eigenvalues --- 0.33416 0.33418 0.33421 0.33429 0.33433 Eigenvalues --- 0.33435 0.33436 0.33439 0.33444 0.33448 Eigenvalues --- 0.33459 0.33465 0.33475 0.33477 0.33486 Eigenvalues --- 0.33497 0.33499 0.33505 0.33512 0.33519 Eigenvalues --- 0.33551 0.33555 0.33591 0.33623 0.33665 Eigenvalues --- 0.33708 0.33738 0.33777 0.33783 0.33837 Eigenvalues --- 0.33858 0.33890 0.33926 0.34028 0.34189 Eigenvalues --- 0.34284 0.34457 0.34538 0.34549 0.34553 Eigenvalues --- 0.34560 0.34570 0.34608 0.34618 0.34643 Eigenvalues --- 0.34651 0.34670 0.34708 0.34725 0.34971 Eigenvalues --- 0.35042 0.36023 0.38064 0.38552 0.38936 Eigenvalues --- 0.39467 0.39576 0.40164 0.40560 0.41771 Eigenvalues --- 0.42291 0.42390 0.42515 0.42784 0.44376 Eigenvalues --- 0.44449 0.44477 0.44536 0.44568 0.44675 Eigenvalues --- 0.44816 0.45738 0.45779 0.45897 0.45902 Eigenvalues --- 0.47182 0.52155 0.69993 0.88562 1.04555 Eigenvalues --- 2.94726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-3.87290804D-05. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -1.35D-04 SmlDif= 1.00D-05 RMS Error= 0.3783263010D-03 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.46164 0.15734 0.38103 Iteration 1 RMS(Cart)= 0.02681711 RMS(Int)= 0.00008896 Iteration 2 RMS(Cart)= 0.00021246 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000117 ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90332 0.00031 0.00002 -0.00139 -0.00137 4.90195 R2 4.64021 0.00013 0.00012 -0.00101 -0.00089 4.63932 R3 3.55175 0.00061 0.00022 -0.00065 -0.00043 3.55132 R4 3.53911 0.00054 0.00061 -0.00118 -0.00057 3.53854 R5 2.69363 0.00029 -0.00026 0.00036 0.00009 2.69372 R6 2.68725 0.00046 -0.00063 0.00134 0.00071 2.68795 R7 2.64688 -0.00020 -0.00038 -0.00014 -0.00052 2.64636 R8 2.88207 0.00026 -0.00003 -0.00007 -0.00011 2.88196 R9 2.05545 -0.00013 -0.00028 0.00005 -0.00024 2.05521 R10 2.63381 -0.00049 -0.00042 -0.00021 -0.00063 2.63318 R11 2.05839 -0.00009 -0.00024 -0.00005 -0.00029 2.05811 R12 2.62924 -0.00042 -0.00042 -0.00020 -0.00062 2.62862 R13 2.05797 -0.00014 -0.00028 0.00005 -0.00024 2.05773 R14 2.65137 -0.00018 -0.00033 -0.00031 -0.00064 2.65073 R15 2.88306 -0.00004 -0.00029 0.00015 -0.00013 2.88293 R16 2.07171 -0.00011 -0.00037 0.00012 -0.00024 2.07146 R17 2.91471 -0.00013 -0.00016 -0.00034 -0.00050 2.91420 R18 2.90693 -0.00004 -0.00005 -0.00061 -0.00067 2.90626 R19 2.07656 -0.00011 -0.00029 -0.00013 -0.00042 2.07614 R20 2.07596 -0.00010 -0.00025 -0.00032 -0.00057 2.07539 R21 2.07664 -0.00020 -0.00037 0.00001 -0.00036 2.07628 R22 2.07445 -0.00010 -0.00030 -0.00016 -0.00045 2.07400 R23 2.07592 -0.00007 -0.00028 -0.00013 -0.00041 2.07551 R24 2.07627 -0.00009 -0.00031 -0.00006 -0.00037 2.07589 R25 2.05964 -0.00044 -0.00030 -0.00049 -0.00079 2.05886 R26 2.91197 -0.00010 -0.00010 -0.00032 -0.00042 2.91155 R27 2.91511 0.00000 -0.00015 -0.00016 -0.00031 2.91479 R28 2.07706 -0.00007 -0.00033 -0.00002 -0.00035 2.07671 R29 2.07645 -0.00011 -0.00032 -0.00008 -0.00039 2.07606 R30 2.06940 -0.00016 -0.00027 -0.00021 -0.00049 2.06891 R31 2.07551 -0.00011 -0.00031 -0.00011 -0.00042 2.07510 R32 2.07694 -0.00006 -0.00028 -0.00016 -0.00044 2.07650 R33 2.07469 -0.00017 -0.00038 0.00009 -0.00029 2.07441 R34 2.68729 0.00018 -0.00045 0.00079 0.00034 2.68763 R35 2.69513 -0.00001 -0.00024 0.00029 0.00004 2.69517 R36 2.65029 -0.00026 -0.00020 -0.00060 -0.00080 2.64949 R37 2.87311 -0.00007 -0.00010 0.00008 -0.00002 2.87308 R38 2.05542 -0.00015 -0.00028 -0.00006 -0.00034 2.05508 R39 2.63018 -0.00036 -0.00055 0.00029 -0.00026 2.62992 R40 2.05802 -0.00010 -0.00024 -0.00004 -0.00028 2.05774 R41 2.62888 -0.00042 -0.00044 -0.00026 -0.00070 2.62818 R42 2.05730 -0.00014 -0.00028 0.00003 -0.00024 2.05706 R43 2.64817 -0.00012 -0.00042 0.00005 -0.00037 2.64780 R44 2.88925 -0.00015 -0.00033 0.00038 0.00005 2.88930 R45 2.08157 -0.00019 -0.00051 0.00044 -0.00007 2.08151 R46 2.90229 0.00008 -0.00004 -0.00038 -0.00042 2.90187 R47 2.90802 -0.00001 0.00003 -0.00074 -0.00071 2.90731 R48 2.07636 -0.00011 -0.00034 0.00004 -0.00030 2.07606 R49 2.07231 -0.00019 -0.00025 -0.00011 -0.00036 2.07195 R50 2.07115 -0.00002 -0.00012 -0.00065 -0.00077 2.07037 R51 2.07361 -0.00009 -0.00031 -0.00010 -0.00041 2.07320 R52 2.07525 -0.00011 -0.00029 -0.00020 -0.00049 2.07477 R53 2.07503 -0.00011 -0.00043 0.00020 -0.00023 2.07480 R54 2.06592 -0.00015 -0.00031 0.00015 -0.00015 2.06577 R55 2.91162 0.00006 -0.00007 -0.00035 -0.00042 2.91120 R56 2.91416 0.00004 -0.00019 -0.00005 -0.00024 2.91392 R57 2.07735 -0.00006 -0.00029 -0.00010 -0.00039 2.07696 R58 2.07658 -0.00009 -0.00030 -0.00011 -0.00041 2.07617 R59 2.06994 -0.00024 -0.00029 -0.00039 -0.00069 2.06925 R60 2.07469 -0.00006 -0.00029 -0.00013 -0.00043 2.07426 R61 2.07659 -0.00007 -0.00027 -0.00018 -0.00045 2.07614 R62 2.07573 -0.00017 -0.00036 0.00001 -0.00035 2.07538 R63 3.48465 0.00040 0.00027 -0.00016 0.00011 3.48476 R64 3.49501 0.00038 0.00025 -0.00041 -0.00016 3.49485 R65 2.68858 0.00000 -0.00015 -0.00012 -0.00027 2.68831 R66 2.69130 0.00064 0.00000 -0.00023 -0.00023 2.69108 R67 2.64559 -0.00030 -0.00044 -0.00004 -0.00048 2.64511 R68 2.87756 -0.00018 -0.00039 0.00034 -0.00005 2.87751 R69 2.05745 -0.00011 -0.00027 0.00007 -0.00020 2.05724 R70 2.63279 -0.00035 -0.00055 0.00015 -0.00040 2.63239 R71 2.05823 -0.00010 -0.00024 -0.00004 -0.00028 2.05795 R72 2.63080 -0.00038 -0.00052 0.00007 -0.00046 2.63034 R73 2.05678 -0.00005 -0.00024 0.00000 -0.00024 2.05654 R74 2.64990 -0.00025 -0.00037 -0.00017 -0.00054 2.64936 R75 2.88572 -0.00001 -0.00038 0.00066 0.00028 2.88600 R76 2.06883 -0.00012 -0.00033 0.00007 -0.00026 2.06857 R77 2.91084 -0.00002 -0.00006 -0.00063 -0.00069 2.91015 R78 2.91074 -0.00007 -0.00024 -0.00007 -0.00031 2.91043 R79 2.07738 -0.00008 -0.00031 -0.00006 -0.00037 2.07701 R80 2.07580 -0.00008 -0.00028 -0.00019 -0.00046 2.07533 R81 2.06994 -0.00020 -0.00034 -0.00014 -0.00048 2.06945 R82 2.07451 -0.00009 -0.00028 -0.00014 -0.00042 2.07410 R83 2.07648 -0.00007 -0.00027 -0.00017 -0.00044 2.07604 R84 2.07545 -0.00007 -0.00025 -0.00026 -0.00052 2.07493 R85 2.06976 -0.00032 -0.00050 0.00051 0.00001 2.06978 R86 2.91507 -0.00005 -0.00011 -0.00028 -0.00039 2.91468 R87 2.91308 -0.00008 -0.00031 0.00021 -0.00010 2.91299 R88 2.07099 -0.00025 -0.00035 -0.00024 -0.00059 2.07039 R89 2.07624 -0.00008 -0.00029 -0.00011 -0.00040 2.07584 R90 2.07471 0.00001 -0.00019 -0.00040 -0.00059 2.07413 R91 2.07634 -0.00010 -0.00032 0.00002 -0.00031 2.07604 R92 2.07790 -0.00007 -0.00029 -0.00014 -0.00043 2.07747 R93 2.07420 -0.00007 -0.00029 -0.00025 -0.00054 2.07366 R94 2.69031 -0.00001 0.00000 -0.00034 -0.00034 2.68997 R95 2.69301 -0.00001 -0.00034 0.00022 -0.00012 2.69289 R96 2.64952 -0.00033 -0.00038 -0.00008 -0.00046 2.64906 R97 2.88620 -0.00029 -0.00003 -0.00040 -0.00043 2.88577 R98 2.05638 -0.00005 -0.00027 0.00005 -0.00022 2.05616 R99 2.62894 -0.00037 -0.00046 -0.00018 -0.00065 2.62830 R100 2.05800 -0.00010 -0.00023 -0.00005 -0.00029 2.05771 R101 2.62990 -0.00027 -0.00051 -0.00002 -0.00053 2.62937 R102 2.05647 -0.00008 -0.00025 0.00000 -0.00025 2.05622 R103 2.64746 -0.00026 -0.00042 -0.00013 -0.00055 2.64691 R104 2.88095 -0.00048 -0.00045 0.00039 -0.00006 2.88089 R105 2.06944 -0.00017 -0.00029 -0.00003 -0.00032 2.06912 R106 2.91728 -0.00006 -0.00010 -0.00024 -0.00035 2.91693 R107 2.91624 -0.00020 -0.00019 -0.00026 -0.00046 2.91578 R108 2.07018 -0.00012 -0.00035 -0.00022 -0.00057 2.06962 R109 2.07527 -0.00008 -0.00025 -0.00031 -0.00056 2.07471 R110 2.07608 -0.00009 -0.00029 -0.00011 -0.00040 2.07568 R111 2.07363 -0.00009 -0.00032 -0.00008 -0.00039 2.07324 R112 2.07033 0.00000 -0.00021 -0.00041 -0.00063 2.06971 R113 2.07560 0.00000 -0.00033 0.00002 -0.00031 2.07529 R114 2.06473 -0.00028 -0.00031 -0.00009 -0.00040 2.06433 R115 2.91400 -0.00007 -0.00016 -0.00012 -0.00029 2.91371 R116 2.91628 -0.00012 -0.00021 -0.00009 -0.00030 2.91598 R117 2.07694 -0.00007 -0.00030 -0.00012 -0.00042 2.07652 R118 2.07572 -0.00013 -0.00034 -0.00011 -0.00044 2.07528 R119 2.06742 -0.00007 -0.00032 0.00000 -0.00032 2.06710 R120 2.07008 -0.00014 -0.00036 0.00009 -0.00027 2.06982 R121 2.07641 -0.00009 -0.00031 -0.00006 -0.00037 2.07604 R122 2.07507 -0.00008 -0.00030 -0.00011 -0.00041 2.07466 A1 1.68725 0.00015 -0.00118 0.00467 0.00349 1.69074 A2 1.62060 -0.00028 0.00143 -0.00266 -0.00124 1.61936 A3 2.07970 0.00014 -0.00134 0.00647 0.00513 2.08484 A4 1.77415 0.00132 0.00126 0.00317 0.00443 1.77858 A5 2.05075 -0.00053 0.00011 -0.00177 -0.00166 2.04909 A6 2.15039 0.00096 -0.00012 0.00245 0.00234 2.15273 A7 2.08193 -0.00042 0.00001 -0.00066 -0.00065 2.08128 A8 2.08378 0.00014 -0.00003 0.00026 0.00023 2.08401 A9 2.12090 0.00034 0.00014 0.00022 0.00036 2.12126 A10 2.07810 -0.00048 -0.00012 -0.00050 -0.00062 2.07748 A11 2.08634 0.00002 0.00003 0.00008 0.00011 2.08645 A12 2.11540 0.00010 -0.00001 0.00020 0.00019 2.11558 A13 2.08137 -0.00011 -0.00001 -0.00028 -0.00029 2.08108 A14 2.09866 -0.00001 0.00002 0.00001 0.00003 2.09869 A15 2.08448 0.00001 -0.00001 -0.00013 -0.00014 2.08434 A16 2.10001 0.00000 -0.00002 0.00012 0.00010 2.10011 A17 2.08765 -0.00016 -0.00008 -0.00016 -0.00024 2.08741 A18 2.12008 0.00022 0.00002 0.00035 0.00036 2.12045 A19 2.07541 -0.00006 0.00007 -0.00019 -0.00013 2.07528 A20 2.07942 -0.00004 -0.00001 -0.00003 -0.00003 2.07939 A21 2.16353 0.00080 -0.00022 0.00162 0.00140 2.16493 A22 2.04020 -0.00076 0.00023 -0.00160 -0.00137 2.03884 A23 1.87017 0.00012 0.00012 -0.00057 -0.00046 1.86972 A24 1.92207 -0.00001 0.00028 -0.00047 -0.00019 1.92188 A25 2.00010 0.00008 0.00036 -0.00069 -0.00033 1.99977 A26 1.86269 -0.00002 -0.00031 0.00035 0.00004 1.86273 A27 1.87147 -0.00006 -0.00037 0.00131 0.00094 1.87241 A28 1.93055 -0.00012 -0.00014 0.00018 0.00004 1.93059 A29 1.92902 -0.00007 -0.00026 0.00062 0.00036 1.92938 A30 1.92977 -0.00004 -0.00007 0.00013 0.00006 1.92983 A31 1.93646 0.00005 0.00016 -0.00025 -0.00009 1.93637 A32 1.89520 0.00004 0.00008 -0.00020 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0.00094 -1.06575 D297 1.07733 -0.00001 0.00293 -0.00177 0.00115 1.07848 D298 -0.99995 -0.00003 0.00288 -0.00151 0.00137 -0.99858 D299 -3.10399 -0.00004 0.00282 -0.00170 0.00111 -3.10288 D300 -0.90788 -0.00006 0.00074 -0.00305 -0.00231 -0.91019 D301 -3.00561 -0.00008 0.00050 -0.00252 -0.00203 -3.00763 D302 1.20200 -0.00008 0.00056 -0.00278 -0.00222 1.19978 D303 1.15197 0.00001 0.00087 -0.00362 -0.00275 1.14922 D304 -0.94576 0.00000 0.00063 -0.00309 -0.00246 -0.94822 D305 -3.02133 -0.00001 0.00069 -0.00335 -0.00265 -3.02399 D306 -3.07682 0.00010 0.00112 -0.00329 -0.00217 -3.07899 D307 1.10864 0.00008 0.00087 -0.00276 -0.00189 1.10676 D308 -0.96693 0.00008 0.00094 -0.00302 -0.00208 -0.96901 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.123287 0.001800 NO RMS Displacement 0.026834 0.001200 NO Predicted change in Energy=-4.624359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 19:57:17 2013, MaxMem= 2147483648 cpu: 14.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.04D-03 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 50 0 0.107178 -0.554628 -1.489521 2 15 0 1.870691 0.361181 0.177858 3 6 0 3.202850 0.460867 -1.143923 4 6 0 3.590379 1.758668 -1.588290 5 6 0 4.617889 1.884093 -2.531476 6 1 0 4.917163 2.873309 -2.870149 7 6 0 5.276863 0.764203 -3.034678 8 1 0 6.087337 0.881158 -3.752731 9 6 0 4.882721 -0.503957 -2.620776 10 1 0 5.383521 -1.381829 -3.026052 11 6 0 3.841291 -0.682943 -1.698291 12 6 0 2.883983 3.015795 -1.091827 13 1 0 2.516542 2.801927 -0.081461 14 6 0 1.644799 3.306707 -1.962436 15 1 0 1.938081 3.468523 -3.008777 16 1 0 1.122368 4.203296 -1.602787 17 1 0 0.937365 2.466588 -1.931969 18 6 0 3.783316 4.259761 -0.997107 19 1 0 4.700215 4.043450 -0.434042 20 1 0 3.239735 5.064654 -0.484312 21 1 0 4.068618 4.636553 -1.988756 22 6 0 3.459056 -2.121145 -1.362328 23 1 0 2.573442 -2.102188 -0.728025 24 6 0 4.571393 -2.829702 -0.565775 25 1 0 5.495296 -2.879794 -1.158720 26 1 0 4.265744 -3.855522 -0.318389 27 1 0 4.781262 -2.297633 0.367761 28 6 0 3.090875 -2.922358 -2.627883 29 1 0 2.292646 -2.422142 -3.192173 30 1 0 2.743031 -3.925919 -2.346263 31 1 0 3.956817 -3.038325 -3.292492 32 6 0 2.649243 -0.799323 1.424215 33 6 0 2.138798 -2.070946 1.805221 34 6 0 2.833190 -2.836486 2.752596 35 1 0 2.439731 -3.808159 3.041901 36 6 0 4.019226 -2.385797 3.324439 37 1 0 4.551187 -3.003273 4.046561 38 6 0 4.507399 -1.132328 2.971229 39 1 0 5.427092 -0.764969 3.423058 40 6 0 3.836846 -0.317199 2.049730 41 6 0 0.835783 -2.635332 1.261948 42 1 0 0.673788 -2.181658 0.271388 43 6 0 -0.342753 -2.215593 2.152424 44 1 0 -0.205689 -2.626790 3.161912 45 1 0 -1.289549 -2.593380 1.748684 46 1 0 -0.415998 -1.125076 2.228155 47 6 0 0.834374 -4.156603 1.032467 48 1 0 1.708509 -4.472073 0.449396 49 1 0 -0.074721 -4.440998 0.486490 50 1 0 0.834308 -4.707870 1.981978 51 6 0 4.441526 1.062026 1.785558 52 1 0 3.756763 1.619465 1.141077 53 6 0 5.793298 0.954851 1.054473 54 1 0 6.521460 0.411297 1.672782 55 1 0 6.195793 1.957342 0.854295 56 1 0 5.682681 0.429621 0.100048 57 6 0 4.576296 1.880465 3.085443 58 1 0 3.608332 1.966470 3.595827 59 1 0 4.940413 2.890570 2.852792 60 1 0 5.289233 1.416877 3.780384 61 15 0 -1.879769 0.173683 -0.245041 62 6 0 -3.437891 -0.317444 -1.100375 63 6 0 -4.355356 0.698971 -1.486283 64 6 0 -5.556775 0.337022 -2.106635 65 1 0 -6.262074 1.116949 -2.388443 66 6 0 -5.854224 -0.996104 -2.380045 67 1 0 -6.789158 -1.261031 -2.871658 68 6 0 -4.946116 -1.987997 -2.020992 69 1 0 -5.178146 -3.028822 -2.238221 70 6 0 -3.742806 -1.682130 -1.369810 71 6 0 -4.092931 2.177855 -1.235909 72 1 0 -3.050169 2.271769 -0.916423 73 6 0 -4.985223 2.718871 -0.103359 74 1 0 -6.045749 2.632278 -0.378712 75 1 0 -4.762676 3.778274 0.081637 76 1 0 -4.819681 2.163917 0.826092 77 6 0 -4.241369 3.023955 -2.514226 78 1 0 -3.601827 2.636382 -3.317607 79 1 0 -3.952278 4.063271 -2.306491 80 1 0 -5.278756 3.030834 -2.873942 81 6 0 -2.837479 -2.852019 -0.990210 82 1 0 -2.032288 -2.461634 -0.358624 83 6 0 -3.569758 -3.934882 -0.171604 84 1 0 -4.037008 -3.508399 0.722900 85 1 0 -2.854641 -4.706937 0.143378 86 1 0 -4.351718 -4.425871 -0.765028 87 6 0 -2.192080 -3.477018 -2.242813 88 1 0 -2.963232 -3.911728 -2.893393 89 1 0 -1.492886 -4.275321 -1.955741 90 1 0 -1.642567 -2.724817 -2.822789 91 6 0 -2.348577 1.009135 1.336886 92 6 0 -1.871358 2.316631 1.635186 93 6 0 -2.390289 2.983298 2.753835 94 1 0 -2.038069 3.989677 2.970723 95 6 0 -3.344635 2.398359 3.579362 96 1 0 -3.742137 2.943874 4.433821 97 6 0 -3.774364 1.102963 3.308654 98 1 0 -4.503767 0.628543 3.962007 99 6 0 -3.284553 0.384025 2.210872 100 6 0 -0.831120 3.071837 0.810832 101 1 0 -0.487522 2.423949 -0.002223 102 6 0 -1.421834 4.355074 0.188755 103 1 0 -2.287427 4.141704 -0.447383 104 1 0 -0.660001 4.857798 -0.421362 105 1 0 -1.741113 5.052432 0.975037 106 6 0 0.398315 3.428850 1.672097 107 1 0 1.133455 3.969637 1.063190 108 1 0 0.875585 2.524291 2.063939 109 1 0 0.113982 4.076630 2.512083 110 6 0 -3.804962 -1.037034 2.026837 111 1 0 -3.219431 -1.509221 1.234670 112 6 0 -5.288832 -1.038291 1.607921 113 1 0 -5.900289 -0.590875 2.403791 114 1 0 -5.639524 -2.066372 1.446412 115 1 0 -5.446050 -0.470814 0.686084 116 6 0 -3.613075 -1.891352 3.297420 117 1 0 -2.576956 -1.854092 3.650620 118 1 0 -3.871839 -2.936954 3.081383 119 1 0 -4.267371 -1.546168 4.108620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0748993 0.0417841 0.0392758 Leave Link 202 at Tue Oct 8 19:57:17 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7920.1743074948 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3386984352 Hartrees. Nuclear repulsion after empirical dispersion term = 7919.8356090595 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 19:57:17 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125510 LenP2D= 260125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 19:57:30 2013, MaxMem= 2147483648 cpu: 99.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 19:57:31 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001276 0.000030 -0.000763 Ang= -0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42062757761 Leave Link 401 at Tue Oct 8 19:58:10 2013, MaxMem= 2147483648 cpu: 312.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41765088975 DIIS: error= 4.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41765088975 IErMin= 1 ErrMin= 4.59D-04 ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=4.15D-04 MaxDP=3.39D-02 OVMax= 5.23D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.14D-04 CP: 1.00D+00 E= -2555.41994135827 Delta-E= -0.002290468514 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.41994135827 IErMin= 2 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.41D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01 0.990D+00 Coeff: 0.101D-01 0.990D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=6.52D-03 DE=-2.29D-03 OVMax= 6.71D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.15D-05 CP: 1.00D+00 9.89D-01 E= -2555.41982327223 Delta-E= 0.000118086034 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.41994135827 IErMin= 2 ErrMin= 5.68D-05 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 4.02D-01 WtEn= 5.98D-01 Coeff-Com: 0.147D-03 0.717D+00 0.282D+00 Coeff-En: 0.000D+00 0.928D+00 0.720D-01 Coeff: 0.593D-04 0.843D+00 0.157D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=1.40D-03 DE= 1.18D-04 OVMax= 4.15D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.22D-06 CP: 1.00D+00 9.89D-01 9.66D-01 E= -2555.41990243400 Delta-E= -0.000079161766 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2555.41994135827 IErMin= 4 ErrMin= 5.23D-05 ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.438D+00-0.286D-01 0.592D+00 Coeff: -0.111D-02 0.438D+00-0.286D-01 0.592D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=6.39D-04 DE=-7.92D-05 OVMax= 1.26D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2555.42114230479 Delta-E= -0.001239870788 Rises=F Damp=F DIIS: error= 4.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42114230479 IErMin= 1 ErrMin= 4.70D-04 ErrMax= 4.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=6.39D-04 DE=-1.24D-03 OVMax= 2.51D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.08D-04 CP: 9.89D-01 E= -2555.42138672638 Delta-E= -0.000244421592 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42138672638 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.560D-01 0.944D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.559D-01 0.944D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.93D-03 DE=-2.44D-04 OVMax= 6.36D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 9.89D-01 1.00D+00 E= -2555.42121962593 Delta-E= 0.000167100450 Rises=F Damp=F DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42138672638 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.27D-05 IDIUse=3 WtCom= 3.37D-01 WtEn= 6.63D-01 Coeff-Com: 0.222D-02 0.773D+00 0.225D+00 Coeff-En: 0.000D+00 0.851D+00 0.149D+00 Coeff: 0.749D-03 0.825D+00 0.175D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.75D-06 MaxDP=1.84D-03 DE= 1.67D-04 OVMax= 4.90D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 9.89D-01 1.00D+00 3.78D-01 E= -2555.42139263738 Delta-E= -0.000173011455 Rises=F Damp=F DIIS: error= 8.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42139263738 IErMin= 4 ErrMin= 8.17D-05 ErrMax= 8.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 1.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.560D+00 0.855D-01 0.355D+00 Coeff: -0.146D-03 0.560D+00 0.855D-01 0.355D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.59D-04 DE=-1.73D-04 OVMax= 8.50D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 9.89D-01 1.00D+00 2.46D-01 4.88D-01 E= -2555.42140205913 Delta-E= -0.000009421750 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42140205913 IErMin= 5 ErrMin= 5.89D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 8.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.311D+00 0.338D-01 0.252D+00 0.404D+00 Coeff: -0.239D-03 0.311D+00 0.338D-01 0.252D+00 0.404D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=7.40D-05 DE=-9.42D-06 OVMax= 1.23D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 9.89D-01 1.00D+00 2.36D-01 5.20D-01 7.23D-01 E= -2555.42140217971 Delta-E= -0.000000120583 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42140217971 IErMin= 6 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.137D+00 0.103D-01 0.127D+00 0.264D+00 0.461D+00 Coeff: -0.129D-03 0.137D+00 0.103D-01 0.127D+00 0.264D+00 0.461D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.67D-05 DE=-1.21D-07 OVMax= 6.53D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 9.89D-01 1.00D+00 2.32D-01 5.22D-01 6.48D-01 CP: 8.04D-01 E= -2555.42140218908 Delta-E= -0.000000009362 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42140218908 IErMin= 7 ErrMin= 6.07D-07 ErrMax= 6.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 8.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-04 0.543D-01 0.320D-02 0.535D-01 0.125D+00 0.328D+00 Coeff-Com: 0.437D+00 Coeff: -0.606D-04 0.543D-01 0.320D-02 0.535D-01 0.125D+00 0.328D+00 Coeff: 0.437D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=5.72D-06 DE=-9.36D-09 OVMax= 2.35D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 9.89D-01 1.00D+00 2.32D-01 5.21D-01 6.68D-01 CP: 8.74D-01 7.01D-01 E= -2555.42140219123 Delta-E= -0.000000002157 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42140219123 IErMin= 8 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-04 0.113D-01 0.266D-03 0.125D-01 0.391D-01 0.162D+00 Coeff-Com: 0.340D+00 0.435D+00 Coeff: -0.184D-04 0.113D-01 0.266D-03 0.125D-01 0.391D-01 0.162D+00 Coeff: 0.340D+00 0.435D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.88D-06 DE=-2.16D-09 OVMax= 6.74D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 9.89D-01 1.00D+00 2.32D-01 5.21D-01 6.71D-01 CP: 8.57D-01 7.68D-01 6.63D-01 E= -2555.42140219142 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42140219142 IErMin= 9 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-05 0.222D-02-0.987D-04 0.304D-02 0.147D-01 0.794D-01 Coeff-Com: 0.189D+00 0.310D+00 0.402D+00 Coeff: -0.688D-05 0.222D-02-0.987D-04 0.304D-02 0.147D-01 0.794D-01 Coeff: 0.189D+00 0.310D+00 0.402D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=6.36D-07 DE=-1.87D-10 OVMax= 2.48D-06 SCF Done: E(RB97D) = -2555.42140219 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0045 KE= 2.544073190173D+03 PE=-2.180684680455D+04 EE= 8.787516603122D+03 Leave Link 502 at Tue Oct 8 20:15:58 2013, MaxMem= 2147483648 cpu: 8529.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125510 LenP2D= 260125. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 20:16:04 2013, MaxMem= 2147483648 cpu: 46.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 20:16:04 2013, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 20:26:55 2013, MaxMem= 2147483648 cpu: 5200.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.93225255D-01-2.18153824D-01 1.18079561D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000258822 -0.000400141 -0.000122368 2 15 -0.000351164 0.000148423 0.000319042 3 6 0.000309138 -0.000102458 0.000162500 4 6 0.000084199 -0.000128212 0.000014237 5 6 0.000165112 0.000014014 0.000026869 6 1 0.000042281 -0.000075028 -0.000015369 7 6 -0.000026336 0.000021690 0.000007366 8 1 0.000015710 0.000000891 -0.000015444 9 6 0.000076339 0.000029158 0.000114735 10 1 0.000024295 0.000097771 0.000038741 11 6 -0.000157728 0.000121525 0.000186348 12 6 0.000174287 -0.000217654 -0.000020518 13 1 -0.000088159 0.000178280 0.000057722 14 6 0.000023910 0.000020435 0.000006800 15 1 0.000051028 -0.000044581 0.000030372 16 1 0.000019092 0.000021831 0.000007078 17 1 0.000007543 0.000073128 -0.000012563 18 6 -0.000115717 0.000169228 0.000039198 19 1 -0.000001484 -0.000012437 0.000030578 20 1 -0.000025219 0.000052364 0.000015824 21 1 0.000013701 0.000008281 -0.000032672 22 6 0.000159538 0.000233936 0.000034418 23 1 -0.000405828 -0.000008470 -0.000050052 24 6 -0.000023489 -0.000020421 0.000014595 25 1 0.000028915 -0.000002872 -0.000003520 26 1 -0.000003306 -0.000007810 0.000004989 27 1 -0.000151942 0.000011284 0.000045548 28 6 -0.000093900 -0.000030329 -0.000076487 29 1 -0.000022637 0.000020117 -0.000047563 30 1 -0.000020672 -0.000078512 -0.000048682 31 1 -0.000103096 -0.000045454 -0.000032619 32 6 0.000080836 -0.000052049 0.000253039 33 6 0.000116474 -0.000089741 -0.000141288 34 6 -0.000018506 -0.000020421 0.000011732 35 1 0.000042599 0.000042314 0.000073575 36 6 -0.000007136 0.000083741 0.000019983 37 1 0.000034390 -0.000014372 -0.000001449 38 6 0.000045907 -0.000130555 0.000040063 39 1 -0.000014127 0.000045344 0.000020439 40 6 -0.000221241 0.000076145 -0.000158111 41 6 0.000390163 -0.000133318 0.000222137 42 1 -0.000042077 -0.000053683 0.000039554 43 6 -0.000148961 0.000146232 -0.000164139 44 1 -0.000068550 0.000021941 0.000016099 45 1 0.000021833 0.000020741 -0.000114316 46 1 -0.000073053 0.000179142 0.000016676 47 6 -0.000035382 0.000004015 -0.000112271 48 1 0.000047119 -0.000019375 -0.000014829 49 1 -0.000006366 0.000009359 -0.000049290 50 1 0.000041009 -0.000087214 -0.000094702 51 6 -0.000027630 -0.000144033 -0.000370225 52 1 0.000212685 -0.000041915 0.000064960 53 6 -0.000067793 0.000130562 0.000005319 54 1 0.000071474 -0.000029730 0.000000181 55 1 0.000022474 0.000015544 0.000013905 56 1 0.000074379 0.000032795 -0.000406176 57 6 -0.000069962 -0.000042793 0.000043846 58 1 -0.000038095 0.000020994 -0.000062022 59 1 0.000030190 0.000084914 0.000030995 60 1 -0.000001184 -0.000075929 -0.000044169 61 15 -0.000080801 0.000354067 0.000097356 62 6 -0.000148391 0.000240862 0.000035321 63 6 -0.000103263 0.000006400 0.000028257 64 6 0.000044500 0.000031741 -0.000032649 65 1 -0.000013292 -0.000031611 0.000013152 66 6 -0.000024256 -0.000016659 0.000157967 67 1 0.000022574 0.000012327 -0.000008218 68 6 -0.000050417 -0.000049685 -0.000097133 69 1 -0.000020497 -0.000067488 0.000035202 70 6 0.000040623 -0.000187003 0.000200630 71 6 0.000292037 -0.000177614 -0.000153785 72 1 -0.000036479 0.000017033 0.000022716 73 6 -0.000164298 0.000000532 -0.000039374 74 1 -0.000017834 0.000029323 -0.000038560 75 1 0.000027890 0.000059455 0.000043902 76 1 0.000042264 0.000025473 0.000000477 77 6 -0.000010636 -0.000025724 0.000059382 78 1 0.000053133 0.000004768 -0.000005650 79 1 0.000015846 0.000059832 0.000031656 80 1 -0.000045655 0.000019140 -0.000055601 81 6 0.000169900 0.000056240 -0.000203442 82 1 -0.000038792 -0.000136997 -0.000112002 83 6 0.000019959 0.000086903 -0.000080499 84 1 -0.000055768 -0.000024899 -0.000007696 85 1 0.000001363 -0.000028055 0.000054712 86 1 -0.000024256 0.000000296 -0.000163797 87 6 -0.000113548 -0.000102842 -0.000050181 88 1 0.000030105 0.000003269 -0.000009942 89 1 -0.000002287 -0.000049549 0.000059824 90 1 0.000065333 0.000045963 0.000036072 91 6 -0.000179028 -0.000100706 -0.000101911 92 6 0.000038272 0.000013181 0.000047288 93 6 -0.000045030 0.000076910 0.000021141 94 1 0.000045110 0.000002376 0.000017949 95 6 0.000069070 0.000017178 -0.000051409 96 1 0.000000636 -0.000019324 0.000034948 97 6 -0.000000295 -0.000011248 -0.000045184 98 1 0.000001797 -0.000005859 -0.000038632 99 6 -0.000051273 -0.000193147 0.000209623 100 6 -0.000134222 -0.000178198 0.000023069 101 1 -0.000047981 0.000077406 0.000008617 102 6 -0.000003702 -0.000074263 0.000047882 103 1 -0.000001831 -0.000004311 -0.000077152 104 1 0.000017401 0.000084812 0.000000480 105 1 -0.000023464 0.000020408 0.000029822 106 6 0.000068705 0.000070051 -0.000064228 107 1 0.000073979 0.000012069 -0.000019467 108 1 0.000097335 -0.000185335 0.000048799 109 1 -0.000094065 0.000007673 -0.000014715 110 6 0.000098567 0.000076232 0.000192881 111 1 -0.000144846 0.000038423 0.000079522 112 6 0.000038817 -0.000074907 0.000053600 113 1 -0.000034662 0.000071273 -0.000002478 114 1 0.000050566 -0.000053417 -0.000014495 115 1 0.000094165 0.000073413 -0.000022463 116 6 0.000007802 0.000081038 -0.000007953 117 1 -0.000011461 0.000013320 0.000008322 118 1 -0.000029891 -0.000066311 0.000001073 119 1 -0.000030232 0.000049127 -0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406176 RMS 0.000100051 Leave Link 716 at Tue Oct 8 20:26:55 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121793 RMS 0.000230298 Search for a local minimum. Step number 24 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23030D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 DE= 1.38D-05 DEPred=-4.62D-05 R=-2.99D-01 Trust test=-2.99D-01 RLast= 8.26D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 Eigenvalues --- 0.00146 0.00189 0.00227 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00233 0.00235 Eigenvalues --- 0.00237 0.00292 0.00367 0.00389 0.00399 Eigenvalues --- 0.00414 0.00447 0.00679 0.00720 0.00987 Eigenvalues --- 0.01089 0.01130 0.01188 0.01203 0.01220 Eigenvalues --- 0.01224 0.01240 0.01303 0.01404 0.01503 Eigenvalues --- 0.01618 0.01688 0.01750 0.01856 0.01861 Eigenvalues --- 0.01898 0.01928 0.02039 0.02045 0.02048 Eigenvalues --- 0.02053 0.02054 0.02057 0.02061 0.02066 Eigenvalues --- 0.02084 0.02086 0.02094 0.02095 0.02116 Eigenvalues --- 0.02119 0.02131 0.02132 0.02347 0.02545 Eigenvalues --- 0.03207 0.03442 0.03512 0.03604 0.03642 Eigenvalues --- 0.03665 0.03805 0.03936 0.03991 0.04122 Eigenvalues --- 0.04592 0.04797 0.04814 0.04831 0.04860 Eigenvalues --- 0.04895 0.04900 0.04922 0.04974 0.05293 Eigenvalues --- 0.05328 0.05355 0.05358 0.05371 0.05387 Eigenvalues --- 0.05388 0.05401 0.05409 0.05414 0.05429 Eigenvalues --- 0.05431 0.05442 0.05470 0.05473 0.05476 Eigenvalues --- 0.05484 0.05497 0.05526 0.05536 0.05547 Eigenvalues --- 0.05554 0.05558 0.05566 0.05568 0.05571 Eigenvalues --- 0.05572 0.05577 0.05579 0.05588 0.05592 Eigenvalues --- 0.05596 0.05606 0.05613 0.05638 0.05654 Eigenvalues --- 0.05707 0.05757 0.05783 0.06057 0.07080 Eigenvalues --- 0.07581 0.08350 0.10354 0.10928 0.13602 Eigenvalues --- 0.14466 0.15406 0.15819 0.15986 0.15992 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16012 0.16020 0.16030 0.16042 0.16071 Eigenvalues --- 0.16082 0.16104 0.16111 0.16124 0.16223 Eigenvalues --- 0.16449 0.16673 0.16818 0.16950 0.16972 Eigenvalues --- 0.17151 0.17465 0.17793 0.17906 0.18167 Eigenvalues --- 0.18362 0.18447 0.18641 0.18718 0.18767 Eigenvalues --- 0.19224 0.20276 0.20803 0.21076 0.21810 Eigenvalues --- 0.22084 0.22110 0.22146 0.22197 0.22408 Eigenvalues --- 0.22960 0.23444 0.23466 0.23491 0.23502 Eigenvalues --- 0.24155 0.24574 0.24636 0.24877 0.24911 Eigenvalues --- 0.24948 0.24966 0.24996 0.25059 0.25823 Eigenvalues --- 0.26265 0.26781 0.27933 0.27981 0.27986 Eigenvalues --- 0.28036 0.28053 0.28084 0.28089 0.28112 Eigenvalues --- 0.28154 0.28175 0.28187 0.28207 0.28254 Eigenvalues --- 0.28291 0.28375 0.28526 0.28949 0.29262 Eigenvalues --- 0.29428 0.29564 0.29628 0.29798 0.30104 Eigenvalues --- 0.30619 0.31126 0.31889 0.33191 0.33297 Eigenvalues --- 0.33313 0.33335 0.33350 0.33355 0.33364 Eigenvalues --- 0.33367 0.33378 0.33388 0.33394 0.33398 Eigenvalues --- 0.33403 0.33405 0.33410 0.33411 0.33415 Eigenvalues --- 0.33417 0.33420 0.33428 0.33428 0.33433 Eigenvalues --- 0.33434 0.33439 0.33444 0.33448 0.33452 Eigenvalues --- 0.33461 0.33472 0.33477 0.33484 0.33492 Eigenvalues --- 0.33499 0.33502 0.33512 0.33518 0.33549 Eigenvalues --- 0.33555 0.33561 0.33592 0.33643 0.33670 Eigenvalues --- 0.33718 0.33742 0.33780 0.33825 0.33856 Eigenvalues --- 0.33883 0.33916 0.33959 0.34012 0.34231 Eigenvalues --- 0.34428 0.34535 0.34546 0.34554 0.34560 Eigenvalues --- 0.34578 0.34600 0.34617 0.34644 0.34647 Eigenvalues --- 0.34671 0.34706 0.34737 0.34820 0.35168 Eigenvalues --- 0.35769 0.37009 0.38126 0.38752 0.39212 Eigenvalues --- 0.39488 0.39809 0.40223 0.41937 0.42144 Eigenvalues --- 0.42338 0.42382 0.42914 0.44367 0.44440 Eigenvalues --- 0.44470 0.44526 0.44561 0.44668 0.44763 Eigenvalues --- 0.45741 0.45773 0.45879 0.45900 0.47116 Eigenvalues --- 0.48830 0.53527 0.70651 0.94796 1.17937 Eigenvalues --- 2.84071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-4.79605371D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -1.35D-04 SmlDif= 1.00D-05 RMS Error= 0.3795160873D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.32251 0.28264 0.10560 0.28924 Iteration 1 RMS(Cart)= 0.01525293 RMS(Int)= 0.00003459 Iteration 2 RMS(Cart)= 0.00007614 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 ITry= 1 IFail=0 DXMaxC= 8.26D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90195 0.00005 0.00101 0.00035 0.00136 4.90331 R2 4.63932 0.00016 0.00074 0.00043 0.00117 4.64048 R3 3.55132 -0.00004 0.00051 0.00020 0.00070 3.55203 R4 3.53854 -0.00054 0.00086 -0.00089 -0.00003 3.53851 R5 2.69372 0.00027 -0.00027 0.00024 -0.00003 2.69369 R6 2.68795 -0.00079 -0.00094 0.00049 -0.00045 2.68750 R7 2.64636 0.00025 0.00007 0.00003 0.00010 2.64646 R8 2.88196 0.00023 0.00004 0.00015 0.00018 2.88215 R9 2.05521 -0.00005 -0.00005 0.00002 -0.00003 2.05518 R10 2.63318 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3.12565 D177 0.18640 -0.00008 -0.00595 -0.00032 -0.00627 0.18013 D178 -1.86822 -0.00011 -0.00558 -0.00057 -0.00615 -1.87437 D179 2.22622 -0.00005 -0.00570 -0.00003 -0.00573 2.22049 D180 -2.96882 0.00000 -0.00518 0.00130 -0.00388 -2.97270 D181 1.25973 -0.00003 -0.00481 0.00105 -0.00376 1.25598 D182 -0.92901 0.00003 -0.00492 0.00159 -0.00333 -0.93234 D183 -3.13162 0.00001 -0.00027 0.00048 0.00020 -3.13141 D184 0.00894 -0.00003 -0.00045 -0.00065 -0.00110 0.00783 D185 -0.00258 0.00000 0.00018 -0.00010 0.00008 -0.00250 D186 3.13797 -0.00004 0.00001 -0.00123 -0.00122 3.13675 D187 -3.13795 0.00002 -0.00010 0.00084 0.00074 -3.13722 D188 0.01731 0.00003 0.00046 0.00039 0.00085 0.01816 D189 0.00260 -0.00003 -0.00028 -0.00029 -0.00056 0.00203 D190 -3.12533 -0.00001 0.00029 -0.00074 -0.00045 -3.12578 D191 -0.02477 0.00001 0.00023 0.00054 0.00077 -0.02400 D192 3.11470 0.00000 -0.00080 0.00143 0.00063 3.11533 D193 3.13043 0.00003 0.00079 0.00009 0.00088 3.13131 D194 -0.01328 0.00002 -0.00024 0.00098 0.00074 -0.01254 D195 0.15211 0.00012 0.00266 0.00501 0.00767 0.15978 D196 2.21185 0.00014 0.00172 0.00593 0.00765 2.21950 D197 -1.90355 0.00005 0.00269 0.00470 0.00739 -1.89616 D198 -2.98723 0.00013 0.00375 0.00407 0.00782 -2.97941 D199 -0.92749 0.00015 0.00281 0.00499 0.00780 -0.91969 D200 1.24029 0.00006 0.00377 0.00377 0.00754 1.24783 D201 -1.08288 -0.00001 0.00086 -0.00076 0.00010 -1.08278 D202 3.11431 0.00000 0.00084 -0.00074 0.00010 3.11442 D203 1.01854 0.00001 0.00135 -0.00086 0.00049 1.01903 D204 -3.13007 -0.00002 0.00072 -0.00113 -0.00040 -3.13048 D205 1.06712 -0.00002 0.00071 -0.00111 -0.00040 1.06672 D206 -1.02865 0.00000 0.00122 -0.00123 -0.00001 -1.02866 D207 1.11717 0.00000 0.00062 -0.00096 -0.00033 1.11683 D208 -0.96882 0.00001 0.00061 -0.00094 -0.00033 -0.96915 D209 -3.06460 0.00003 0.00112 -0.00106 0.00006 -3.06453 D210 -0.95504 -0.00001 -0.00129 0.00056 -0.00074 -0.95578 D211 -3.04961 -0.00001 -0.00148 0.00070 -0.00078 -3.05039 D212 1.15187 -0.00001 -0.00170 0.00090 -0.00079 1.15108 D213 1.09012 0.00001 -0.00121 0.00118 -0.00002 1.09009 D214 -1.00446 0.00001 -0.00139 0.00133 -0.00007 -1.00452 D215 -3.08616 0.00002 -0.00161 0.00153 -0.00008 -3.08623 D216 3.13899 -0.00001 -0.00178 0.00124 -0.00054 3.13846 D217 1.04442 -0.00001 -0.00196 0.00139 -0.00058 1.04384 D218 -1.03728 0.00000 -0.00218 0.00159 -0.00059 -1.03787 D219 -0.96531 0.00003 0.00118 0.00062 0.00180 -0.96351 D220 -3.06012 0.00003 0.00146 0.00058 0.00204 -3.05807 D221 1.14297 0.00003 0.00134 0.00059 0.00193 1.14490 D222 1.10233 0.00004 0.00064 0.00162 0.00225 1.10458 D223 -0.99248 0.00004 0.00091 0.00158 0.00249 -0.98999 D224 -3.07258 0.00003 0.00079 0.00159 0.00238 -3.07020 D225 -3.13977 -0.00005 -0.00028 0.00175 0.00147 -3.13830 D226 1.04861 -0.00005 -0.00001 0.00171 0.00171 1.05032 D227 -1.03149 -0.00005 -0.00012 0.00172 0.00160 -1.02989 D228 -1.11661 0.00011 0.00173 0.00037 0.00209 -1.11451 D229 3.07803 0.00010 0.00148 0.00040 0.00188 3.07991 D230 0.97546 0.00013 0.00226 0.00016 0.00242 0.97788 D231 3.11040 -0.00004 0.00145 -0.00039 0.00106 3.11146 D232 1.02186 -0.00006 0.00120 -0.00036 0.00084 1.02270 D233 -1.08071 -0.00002 0.00199 -0.00060 0.00139 -1.07932 D234 1.07720 -0.00007 0.00247 -0.00090 0.00157 1.07877 D235 -1.01135 -0.00008 0.00222 -0.00086 0.00136 -1.00999 D236 -3.11392 -0.00005 0.00301 -0.00111 0.00190 -3.11202 D237 2.99433 0.00003 -0.00389 0.00395 0.00006 2.99439 D238 -0.13495 0.00007 -0.00390 0.00347 -0.00043 -0.13539 D239 -0.05476 -0.00005 -0.00248 0.00201 -0.00047 -0.05524 D240 3.09913 -0.00001 -0.00248 0.00152 -0.00096 3.09817 D241 -2.98722 0.00009 0.00351 -0.00252 0.00099 -2.98624 D242 0.14870 0.00010 0.00299 -0.00342 -0.00043 0.14827 D243 0.06288 0.00013 0.00201 -0.00064 0.00137 0.06425 D244 -3.08438 0.00014 0.00149 -0.00154 -0.00004 -3.08443 D245 -3.12260 0.00000 0.00091 -0.00158 -0.00066 -3.12326 D246 0.00943 -0.00004 0.00131 -0.00177 -0.00046 0.00897 D247 0.00768 -0.00004 0.00092 -0.00113 -0.00021 0.00747 D248 3.13971 -0.00008 0.00131 -0.00132 -0.00001 3.13970 D249 -0.04907 0.00008 -0.00032 -0.00046 -0.00078 -0.04985 D250 2.03367 0.00004 -0.00041 -0.00083 -0.00124 2.03244 D251 -2.10929 0.00009 -0.00019 -0.00094 -0.00112 -2.11042 D252 3.10460 0.00012 -0.00032 -0.00094 -0.00126 3.10334 D253 -1.09585 0.00008 -0.00041 -0.00131 -0.00172 -1.09757 D254 1.04437 0.00014 -0.00019 -0.00142 -0.00161 1.04276 D255 -3.12581 0.00001 -0.00028 0.00026 -0.00002 -3.12584 D256 0.02780 0.00005 0.00035 0.00011 0.00047 0.02826 D257 0.00614 -0.00003 0.00011 0.00006 0.00018 0.00631 D258 -3.12344 0.00002 0.00075 -0.00008 0.00067 -3.12277 D259 3.11725 -0.00005 -0.00052 0.00051 -0.00001 3.11724 D260 -0.01936 0.00002 -0.00086 0.00135 0.00049 -0.01887 D261 -0.01232 -0.00001 0.00011 0.00036 0.00048 -0.01184 D262 3.13426 0.00006 -0.00022 0.00120 0.00098 3.13523 D263 -0.02583 -0.00012 -0.00033 -0.00107 -0.00140 -0.02724 D264 3.12104 -0.00013 0.00015 -0.00024 -0.00009 3.12095 D265 3.12069 -0.00005 -0.00066 -0.00025 -0.00091 3.11979 D266 -0.01562 -0.00006 -0.00018 0.00059 0.00041 -0.01521 D267 0.15808 0.00012 0.00134 0.00375 0.00509 0.16317 D268 -1.91858 0.00019 0.00146 0.00393 0.00539 -1.91319 D269 2.20726 0.00014 0.00214 0.00376 0.00590 2.21316 D270 -2.98908 0.00013 0.00084 0.00287 0.00370 -2.98538 D271 1.21745 0.00020 0.00095 0.00305 0.00400 1.22145 D272 -0.93990 0.00015 0.00163 0.00288 0.00451 -0.93539 D273 -1.00932 0.00005 -0.00051 0.00114 0.00062 -1.00870 D274 -3.11133 0.00004 -0.00043 0.00116 0.00073 -3.11061 D275 1.09425 0.00004 -0.00060 0.00116 0.00056 1.09480 D276 1.07918 0.00001 -0.00011 0.00070 0.00060 1.07978 D277 -1.02283 0.00000 -0.00002 0.00072 0.00070 -1.02213 D278 -3.10043 -0.00001 -0.00020 0.00073 0.00053 -3.09990 D279 3.12248 -0.00004 -0.00095 0.00155 0.00061 3.12309 D280 1.02048 -0.00006 -0.00086 0.00157 0.00071 1.02119 D281 -1.05713 -0.00006 -0.00103 0.00158 0.00054 -1.05659 D282 3.14109 0.00006 0.00087 0.00319 0.00405 -3.13804 D283 1.05422 0.00009 0.00069 0.00351 0.00420 1.05843 D284 -1.06274 0.00007 0.00070 0.00340 0.00410 -1.05864 D285 1.06770 -0.00001 0.00046 0.00312 0.00358 1.07128 D286 -1.01916 0.00003 0.00028 0.00345 0.00373 -1.01544 D287 -3.13613 0.00001 0.00029 0.00333 0.00362 -3.13251 D288 -0.98309 -0.00003 0.00126 0.00263 0.00389 -0.97920 D289 -3.06995 0.00000 0.00108 0.00296 0.00404 -3.06591 D290 1.09627 -0.00002 0.00109 0.00284 0.00393 1.10020 D291 -1.09785 0.00003 0.00166 -0.00228 -0.00063 -1.09848 D292 3.10827 -0.00002 0.00147 -0.00242 -0.00095 3.10732 D293 1.00398 0.00003 0.00160 -0.00228 -0.00068 1.00330 D294 3.11561 0.00004 0.00160 -0.00219 -0.00059 3.11502 D295 1.03854 -0.00001 0.00141 -0.00232 -0.00091 1.03763 D296 -1.06575 0.00004 0.00155 -0.00219 -0.00064 -1.06639 D297 1.07848 -0.00001 0.00124 -0.00235 -0.00110 1.07738 D298 -0.99858 -0.00006 0.00106 -0.00248 -0.00142 -1.00001 D299 -3.10288 -0.00002 0.00119 -0.00234 -0.00115 -3.10403 D300 -0.91019 0.00003 0.00217 -0.00050 0.00167 -0.90852 D301 -3.00763 0.00001 0.00179 -0.00033 0.00147 -3.00617 D302 1.19978 0.00000 0.00197 -0.00047 0.00151 1.20129 D303 1.14922 0.00003 0.00258 -0.00045 0.00213 1.15135 D304 -0.94822 0.00000 0.00220 -0.00028 0.00192 -0.94629 D305 -3.02399 0.00000 0.00238 -0.00042 0.00196 -3.02202 D306 -3.07899 0.00000 0.00237 -0.00037 0.00200 -3.07699 D307 1.10676 -0.00003 0.00199 -0.00020 0.00179 1.10855 D308 -0.96901 -0.00003 0.00217 -0.00034 0.00183 -0.96718 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.082643 0.001800 NO RMS Displacement 0.015267 0.001200 NO Predicted change in Energy=-4.489979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 20:26:57 2013, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.29D-03 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 50 0 0.104881 -0.549922 -1.492248 2 15 0 1.866934 0.364075 0.178785 3 6 0 3.204362 0.457890 -1.138627 4 6 0 3.606403 1.753297 -1.576995 5 6 0 4.641387 1.871785 -2.512954 6 1 0 4.951831 2.859060 -2.847148 7 6 0 5.293733 0.747272 -3.014401 8 1 0 6.110048 0.858706 -3.726710 9 6 0 4.885682 -0.518300 -2.606155 10 1 0 5.381667 -1.399560 -3.009905 11 6 0 3.836252 -0.690054 -1.691338 12 6 0 2.907885 3.015683 -1.082434 13 1 0 2.527108 2.802601 -0.076776 14 6 0 1.681546 3.323508 -1.965407 15 1 0 1.988521 3.486365 -3.007703 16 1 0 1.164961 4.224411 -1.607805 17 1 0 0.964686 2.491073 -1.946456 18 6 0 3.818713 4.250224 -0.972957 19 1 0 4.726851 4.022715 -0.400058 20 1 0 3.277349 5.058895 -0.463607 21 1 0 4.119247 4.627455 -1.959993 22 6 0 3.439040 -2.125291 -1.359921 23 1 0 2.549624 -2.099573 -0.730958 24 6 0 4.539610 -2.844736 -0.556781 25 1 0 5.467483 -2.901368 -1.143002 26 1 0 4.223486 -3.868463 -0.313751 27 1 0 4.746665 -2.316301 0.379551 28 6 0 3.070888 -2.922236 -2.628289 29 1 0 2.280757 -2.414249 -3.197138 30 1 0 2.711729 -3.922671 -2.349350 31 1 0 3.939636 -3.046270 -3.287745 32 6 0 2.639174 -0.802188 1.423668 33 6 0 2.124772 -2.073280 1.800547 34 6 0 2.816229 -2.843361 2.746418 35 1 0 2.419449 -3.814534 3.032865 36 6 0 4.004168 -2.398440 3.318837 37 1 0 4.534292 -3.019720 4.039055 38 6 0 4.497824 -1.146646 2.967154 39 1 0 5.420048 -0.784370 3.417935 40 6 0 3.829468 -0.326849 2.048236 41 6 0 0.822562 -2.634380 1.252225 42 1 0 0.660054 -2.172091 0.265803 43 6 0 -0.358013 -2.223521 2.144501 44 1 0 -0.220671 -2.639696 3.151953 45 1 0 -1.303178 -2.602329 1.737829 46 1 0 -0.435120 -1.133495 2.226037 47 6 0 0.823752 -4.153431 1.007423 48 1 0 1.697476 -4.460658 0.419218 49 1 0 -0.085775 -4.433954 0.459997 50 1 0 0.826908 -4.715084 1.950867 51 6 0 4.441586 1.048291 1.781222 52 1 0 3.755390 1.612249 1.144078 53 6 0 5.784770 0.932676 1.035627 54 1 0 6.515103 0.380390 1.643662 55 1 0 6.193453 1.932643 0.835031 56 1 0 5.658903 0.412445 0.080130 57 6 0 4.594580 1.863214 3.081357 58 1 0 3.631460 1.957048 3.599653 59 1 0 4.965893 2.870516 2.847428 60 1 0 5.308882 1.391867 3.769700 61 15 0 -1.881285 0.178879 -0.245594 62 6 0 -3.441204 -0.313950 -1.096622 63 6 0 -4.356725 0.702563 -1.486624 64 6 0 -5.558646 0.340546 -2.105833 65 1 0 -6.262425 1.120743 -2.390588 66 6 0 -5.858332 -0.992981 -2.374500 67 1 0 -6.793583 -1.257994 -2.865474 68 6 0 -4.951495 -1.985077 -2.013009 69 1 0 -5.184872 -3.026269 -2.227122 70 6 0 -3.747555 -1.679140 -1.363041 71 6 0 -4.090470 2.182079 -1.244727 72 1 0 -3.048922 2.275211 -0.921014 73 6 0 -4.985985 2.733713 -0.119644 74 1 0 -6.045724 2.648964 -0.398834 75 1 0 -4.760385 3.793657 0.058995 76 1 0 -4.825992 2.184583 0.814259 77 6 0 -4.231040 3.020065 -2.529307 78 1 0 -3.588965 2.625560 -3.327374 79 1 0 -3.940179 4.060095 -2.327234 80 1 0 -5.266957 3.027072 -2.893562 81 6 0 -2.844656 -2.850336 -0.982046 82 1 0 -2.042591 -2.462837 -0.344897 83 6 0 -3.582582 -3.934889 -0.170726 84 1 0 -4.056233 -3.510249 0.721400 85 1 0 -2.869304 -4.707269 0.147859 86 1 0 -4.360376 -4.425068 -0.770570 87 6 0 -2.192311 -3.472815 -2.232297 88 1 0 -2.959721 -3.904041 -2.889637 89 1 0 -1.496563 -4.273329 -1.942655 90 1 0 -1.637120 -2.719869 -2.806078 91 6 0 -2.345215 1.015122 1.337564 92 6 0 -1.864386 2.321764 1.633238 93 6 0 -2.378451 2.990925 2.752551 94 1 0 -2.022732 3.996518 2.967502 95 6 0 -3.332126 2.409074 3.581035 96 1 0 -3.725983 2.956306 4.436093 97 6 0 -3.765495 1.114333 3.312899 98 1 0 -4.494386 0.642251 3.968525 99 6 0 -3.279594 0.392763 2.215124 100 6 0 -0.824518 3.073046 0.805284 101 1 0 -0.483809 2.423094 -0.007324 102 6 0 -1.414435 4.355850 0.181575 103 1 0 -2.282149 4.142199 -0.451822 104 1 0 -0.653338 4.855791 -0.431936 105 1 0 -1.730474 5.055784 0.966961 106 6 0 0.407286 3.429646 1.663255 107 1 0 1.140276 3.971328 1.052424 108 1 0 0.886277 2.524768 2.052768 109 1 0 0.124881 4.076504 2.504746 110 6 0 -3.803639 -1.027088 2.034177 111 1 0 -3.218407 -1.503125 1.244132 112 6 0 -5.286777 -1.025350 1.612761 113 1 0 -5.898625 -0.574591 2.406555 114 1 0 -5.639585 -2.053006 1.452635 115 1 0 -5.440808 -0.459376 0.689406 116 6 0 -3.616827 -1.877917 3.307829 117 1 0 -2.581733 -1.841152 3.664104 118 1 0 -3.876606 -2.923883 3.094431 119 1 0 -4.273075 -1.529088 4.115971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749678 0.0418131 0.0392714 Leave Link 202 at Tue Oct 8 20:26:57 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7922.2378508320 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3392335024 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.8986173296 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 20:26:58 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125528 LenP2D= 260180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 20:27:10 2013, MaxMem= 2147483648 cpu: 99.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 20:27:11 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.000209 0.001403 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42028661493 Leave Link 401 at Tue Oct 8 20:27:50 2013, MaxMem= 2147483648 cpu: 312.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41892864809 DIIS: error= 3.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41892864809 IErMin= 1 ErrMin= 3.97D-04 ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-04 BMatP= 6.88D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=2.93D-02 OVMax= 3.59D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.14D-04 CP: 1.00D+00 E= -2555.42003280362 Delta-E= -0.001104155532 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42003280362 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-06 BMatP= 6.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.952D-02 0.990D+00 Coeff: 0.952D-02 0.990D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=5.31D-03 DE=-1.10D-03 OVMax= 4.27D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.92D-05 CP: 1.00D+00 9.90D-01 E= -2555.41996082987 Delta-E= 0.000071973749 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42003280362 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 5.97D-06 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: 0.973D-03 0.701D+00 0.298D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.458D-03 0.330D+00 0.669D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=3.84D-03 DE= 7.20D-05 OVMax= 9.66D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.90D-05 CP: 1.00D+00 9.93D-01 9.00D-01 E= -2555.41979862363 Delta-E= 0.000162206241 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -2555.42003280362 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 5.97D-06 IDIUse=3 WtCom= 3.75D-01 WtEn= 6.25D-01 Coeff-Com: -0.685D-03 0.406D+00 0.440D+00 0.154D+00 Coeff-En: 0.000D+00 0.000D+00 0.832D+00 0.168D+00 Coeff: -0.257D-03 0.152D+00 0.685D+00 0.163D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=1.24D-03 DE= 1.62D-04 OVMax= 3.58D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.26D-06 CP: 1.00D+00 9.92D-01 9.47D-01 8.98D-01 E= -2555.41989265613 Delta-E= -0.000094032504 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -2555.42003280362 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 5.97D-06 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.431D-03 0.150D+00 0.448D+00-0.642D-02 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.817D+00 0.000D+00 0.183D+00 Coeff: -0.431D-03 0.150D+00 0.448D+00-0.642D-02 0.409D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.50D-06 MaxDP=1.24D-03 DE=-9.40D-05 OVMax= 3.09D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.96D-06 CP: 1.00D+00 9.91D-01 1.04D+00 7.28D-01 1.59D+00 E= -2555.41992186966 Delta-E= -0.000029213532 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -2555.42003280362 IErMin= 6 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 5.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.709D-01 0.332D+00-0.245D-01 0.355D+00 0.266D+00 Coeff: -0.147D-03 0.709D-01 0.332D+00-0.245D-01 0.355D+00 0.266D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=5.70D-04 DE=-2.92D-05 OVMax= 9.22D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2555.42119254798 Delta-E= -0.001270678320 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42119254798 IErMin= 1 ErrMin= 4.35D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 2.72D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=5.70D-04 DE=-1.27D-03 OVMax= 2.05D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.09D-04 CP: 9.89D-01 E= -2555.42145233344 Delta-E= -0.000259785453 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42145233344 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 2.72D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02 0.998D+00 Coeff: 0.202D-02 0.998D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=7.63D-04 DE=-2.60D-04 OVMax= 8.04D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.24D-06 CP: 9.89D-01 1.00D+00 E= -2555.42145011944 Delta-E= 0.000002213992 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42145233344 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 4.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03 0.703D+00 0.297D+00 Coeff: 0.222D-03 0.703D+00 0.297D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=4.64D-04 DE= 2.21D-06 OVMax= 9.42D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 9.89D-01 1.00D+00 5.62D-01 E= -2555.42145238649 Delta-E= -0.000002267048 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42145238649 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 4.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.409D+00 0.249D+00 0.342D+00 Coeff: -0.264D-03 0.409D+00 0.249D+00 0.342D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.72D-07 MaxDP=1.64D-04 DE=-2.27D-06 OVMax= 5.07D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 9.89D-01 1.00D+00 5.34D-01 3.90D-01 E= -2555.42145287851 Delta-E= -0.000000492018 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42145287851 IErMin= 5 ErrMin= 5.30D-06 ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.230D+00 0.150D+00 0.259D+00 0.361D+00 Coeff: -0.196D-03 0.230D+00 0.150D+00 0.259D+00 0.361D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=5.63D-05 DE=-4.92D-07 OVMax= 1.56D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 9.89D-01 1.00D+00 5.13D-01 4.98D-01 6.21D-01 E= -2555.42145292724 Delta-E= -0.000000048729 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42145292724 IErMin= 6 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 3.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.980D-04 0.928D-01 0.620D-01 0.125D+00 0.272D+00 0.449D+00 Coeff: -0.980D-04 0.928D-01 0.620D-01 0.125D+00 0.272D+00 0.449D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=7.18D-06 DE=-4.87D-08 OVMax= 2.41D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 9.89D-01 1.00D+00 5.13D-01 4.90D-01 6.63D-01 CP: 7.74D-01 E= -2555.42145293200 Delta-E= -0.000000004762 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42145293200 IErMin= 7 ErrMin= 5.27D-07 ErrMax= 5.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-10 BMatP= 4.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-04 0.235D-01 0.163D-01 0.382D-01 0.124D+00 0.305D+00 Coeff-Com: 0.493D+00 Coeff: -0.328D-04 0.235D-01 0.163D-01 0.382D-01 0.124D+00 0.305D+00 Coeff: 0.493D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=3.12D-06 DE=-4.76D-09 OVMax= 8.44D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 9.89D-01 1.00D+00 5.15D-01 4.87D-01 6.74D-01 CP: 8.01D-01 7.43D-01 E= -2555.42145293300 Delta-E= -0.000000000997 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42145293300 IErMin= 8 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 6.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.459D-02 0.370D-02 0.114D-01 0.562D-01 0.163D+00 Coeff-Com: 0.355D+00 0.407D+00 Coeff: -0.107D-04 0.459D-02 0.370D-02 0.114D-01 0.562D-01 0.163D+00 Coeff: 0.355D+00 0.407D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.51D-06 DE=-9.97D-10 OVMax= 6.02D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.99D-09 CP: 9.89D-01 1.00D+00 5.14D-01 4.89D-01 6.75D-01 CP: 8.09D-01 7.87D-01 5.71D-01 E= -2555.42145293288 Delta-E= 0.000000000118 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2555.42145293300 IErMin= 9 ErrMin= 9.47D-08 ErrMax= 9.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-05 0.239D-03 0.559D-03 0.273D-02 0.237D-01 0.745D-01 Coeff-Com: 0.190D+00 0.302D+00 0.406D+00 Coeff: -0.374D-05 0.239D-03 0.559D-03 0.273D-02 0.237D-01 0.745D-01 Coeff: 0.190D+00 0.302D+00 0.406D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.97D-09 MaxDP=6.91D-07 DE= 1.18D-10 OVMax= 2.29D-06 SCF Done: E(RB97D) = -2555.42145293 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0045 KE= 2.544072806319D+03 PE=-2.181097177736D+04 EE= 8.789578900781D+03 Leave Link 502 at Tue Oct 8 20:46:42 2013, MaxMem= 2147483648 cpu: 9034.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125528 LenP2D= 260180. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 20:46:48 2013, MaxMem= 2147483648 cpu: 46.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 20:46:48 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 20:57:40 2013, MaxMem= 2147483648 cpu: 5211.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91398892D-01-2.24298386D-01 1.12098301D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000014079 -0.000120049 -0.000116346 2 15 -0.000143917 0.000203468 0.000064477 3 6 0.000232388 0.000034042 0.000118103 4 6 0.000050975 -0.000109845 -0.000102132 5 6 0.000053908 0.000032711 -0.000017563 6 1 0.000018033 -0.000043134 -0.000006490 7 6 -0.000014788 0.000022030 0.000015543 8 1 0.000003775 -0.000006342 0.000001801 9 6 0.000044637 -0.000017922 -0.000006762 10 1 0.000010805 0.000046492 0.000025439 11 6 -0.000138950 0.000043125 0.000043294 12 6 0.000074450 -0.000130018 -0.000083743 13 1 0.000040472 0.000096667 0.000007552 14 6 -0.000065463 -0.000027450 -0.000084994 15 1 0.000019402 -0.000016384 0.000035705 16 1 -0.000005125 0.000029139 0.000028258 17 1 -0.000006180 -0.000030382 0.000016226 18 6 -0.000047228 0.000078336 0.000085493 19 1 -0.000000232 0.000005474 0.000030912 20 1 0.000005679 0.000011184 0.000004649 21 1 -0.000005575 -0.000005947 0.000008464 22 6 0.000160848 0.000077373 -0.000008008 23 1 -0.000148966 -0.000027674 0.000002158 24 6 0.000007688 -0.000022894 0.000062330 25 1 0.000010532 0.000006602 -0.000021337 26 1 0.000007875 0.000003848 0.000003924 27 1 0.000015582 -0.000047079 -0.000048228 28 6 -0.000044765 -0.000018816 -0.000045774 29 1 -0.000005367 -0.000019170 -0.000014402 30 1 -0.000011014 -0.000019169 -0.000014882 31 1 -0.000077581 -0.000026023 -0.000013883 32 6 0.000123716 -0.000097409 0.000034236 33 6 0.000032759 -0.000085662 -0.000145715 34 6 -0.000021316 0.000006017 -0.000011353 35 1 0.000017820 0.000027282 0.000049707 36 6 0.000009040 0.000064832 0.000018363 37 1 0.000019178 -0.000006125 -0.000002812 38 6 -0.000021060 -0.000087338 0.000055721 39 1 -0.000004251 -0.000000782 -0.000002471 40 6 -0.000093759 0.000100944 -0.000035913 41 6 0.000138844 -0.000107347 0.000154276 42 1 -0.000058804 -0.000060240 0.000047143 43 6 -0.000138097 0.000080986 -0.000058412 44 1 -0.000030478 0.000022757 -0.000006171 45 1 -0.000024117 -0.000005353 0.000000371 46 1 -0.000022298 0.000064848 0.000012831 47 6 -0.000048323 -0.000014952 -0.000058045 48 1 0.000013485 0.000004395 -0.000001167 49 1 0.000012360 -0.000007328 0.000016120 50 1 0.000033542 -0.000024638 -0.000062944 51 6 -0.000043184 -0.000068071 -0.000065139 52 1 0.000020400 -0.000072769 0.000088633 53 6 0.000024527 -0.000022316 0.000025744 54 1 0.000019653 -0.000008756 0.000004246 55 1 -0.000000841 -0.000011552 -0.000011834 56 1 0.000008452 0.000032562 -0.000042298 57 6 -0.000005368 0.000006681 0.000039474 58 1 -0.000007670 0.000007789 -0.000032002 59 1 -0.000002040 0.000021967 0.000013639 60 1 -0.000002301 0.000011451 -0.000024061 61 15 -0.000131325 0.000025459 0.000019428 62 6 0.000139796 0.000100155 -0.000055035 63 6 0.000009964 0.000006478 0.000026680 64 6 -0.000018709 0.000028939 -0.000034490 65 1 -0.000011504 -0.000001543 -0.000003409 66 6 0.000011413 0.000008894 0.000072311 67 1 -0.000001476 0.000009824 -0.000002730 68 6 -0.000023871 0.000012297 -0.000109984 69 1 -0.000005458 0.000048252 -0.000020645 70 6 -0.000018568 -0.000075958 0.000148790 71 6 0.000063740 -0.000104004 -0.000084709 72 1 -0.000007438 -0.000030083 -0.000005957 73 6 -0.000078798 0.000028388 -0.000007300 74 1 -0.000003442 0.000004294 0.000014067 75 1 -0.000008407 0.000019947 0.000015949 76 1 0.000008878 -0.000069844 0.000086433 77 6 0.000007859 -0.000005834 0.000039737 78 1 0.000011432 0.000003069 0.000002728 79 1 0.000015505 0.000019201 0.000005368 80 1 -0.000015491 -0.000013837 -0.000006978 81 6 0.000069351 0.000073243 -0.000069611 82 1 0.000054014 0.000052253 -0.000086628 83 6 -0.000002667 -0.000035994 -0.000021289 84 1 -0.000023899 0.000029254 0.000024265 85 1 -0.000029392 -0.000007033 0.000010525 86 1 0.000000670 -0.000039786 0.000028687 87 6 -0.000075240 -0.000077867 -0.000038094 88 1 0.000001896 0.000019159 0.000006954 89 1 0.000003728 -0.000000273 0.000020284 90 1 0.000034628 -0.000019210 -0.000037372 91 6 -0.000092105 -0.000082232 -0.000197821 92 6 0.000074473 -0.000008965 0.000049664 93 6 -0.000074778 0.000089744 0.000005853 94 1 0.000012418 -0.000009449 -0.000009930 95 6 0.000038010 0.000037834 -0.000020224 96 1 -0.000002693 -0.000012394 0.000021957 97 6 0.000008461 0.000024835 -0.000010240 98 1 0.000006762 0.000031993 -0.000001853 99 6 -0.000069814 -0.000002789 0.000024561 100 6 -0.000061591 -0.000043752 0.000097013 101 1 0.000014003 0.000080387 0.000032711 102 6 0.000036888 0.000003965 0.000011271 103 1 -0.000003045 0.000011419 0.000016115 104 1 0.000020748 0.000030251 -0.000007493 105 1 -0.000011729 0.000005756 0.000006345 106 6 0.000016945 0.000097370 0.000010947 107 1 -0.000011238 0.000004953 0.000000977 108 1 0.000026334 -0.000022491 0.000002909 109 1 0.000008805 -0.000004959 -0.000011460 110 6 0.000070518 0.000029813 0.000112965 111 1 -0.000088925 -0.000000204 0.000011978 112 6 -0.000004798 -0.000029669 -0.000005454 113 1 -0.000001043 0.000035694 -0.000003366 114 1 0.000016137 -0.000005005 0.000000216 115 1 0.000036205 0.000023111 -0.000015190 116 6 0.000037532 -0.000035194 -0.000060382 117 1 0.000021143 -0.000006441 0.000019851 118 1 -0.000021870 -0.000014613 0.000016254 119 1 0.000015211 -0.000010877 -0.000006103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232388 RMS 0.000052574 Leave Link 716 at Tue Oct 8 20:57:40 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489644 RMS 0.000070826 Search for a local minimum. Step number 25 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70826D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 DE= -5.07D-05 DEPred=-4.49D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 8.4090D-02 1.5869D-01 Trust test= 1.13D+00 RLast= 5.29D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00165 0.00182 0.00225 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00231 0.00233 0.00235 Eigenvalues --- 0.00240 0.00284 0.00373 0.00390 0.00405 Eigenvalues --- 0.00419 0.00585 0.00680 0.00773 0.00958 Eigenvalues --- 0.01088 0.01120 0.01191 0.01204 0.01218 Eigenvalues --- 0.01223 0.01245 0.01333 0.01445 0.01592 Eigenvalues --- 0.01627 0.01737 0.01751 0.01851 0.01878 Eigenvalues --- 0.01929 0.02013 0.02044 0.02046 0.02050 Eigenvalues --- 0.02053 0.02057 0.02058 0.02060 0.02082 Eigenvalues --- 0.02084 0.02094 0.02095 0.02112 0.02118 Eigenvalues --- 0.02129 0.02132 0.02151 0.02424 0.02936 Eigenvalues --- 0.03192 0.03496 0.03509 0.03611 0.03658 Eigenvalues --- 0.03679 0.03866 0.03922 0.04045 0.04133 Eigenvalues --- 0.04567 0.04774 0.04830 0.04832 0.04864 Eigenvalues --- 0.04867 0.04905 0.04951 0.04962 0.05279 Eigenvalues --- 0.05329 0.05352 0.05361 0.05368 0.05384 Eigenvalues --- 0.05389 0.05404 0.05409 0.05422 0.05428 Eigenvalues --- 0.05431 0.05439 0.05471 0.05474 0.05481 Eigenvalues --- 0.05483 0.05498 0.05525 0.05539 0.05545 Eigenvalues --- 0.05555 0.05561 0.05565 0.05570 0.05571 Eigenvalues --- 0.05575 0.05577 0.05580 0.05591 0.05593 Eigenvalues --- 0.05597 0.05604 0.05611 0.05644 0.05661 Eigenvalues --- 0.05714 0.05756 0.05774 0.06007 0.07403 Eigenvalues --- 0.07653 0.08241 0.10320 0.10904 0.13528 Eigenvalues --- 0.14705 0.15292 0.15782 0.15987 0.15992 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16019 0.16026 0.16038 0.16055 0.16065 Eigenvalues --- 0.16088 0.16098 0.16123 0.16133 0.16189 Eigenvalues --- 0.16461 0.16650 0.16807 0.16862 0.17011 Eigenvalues --- 0.17138 0.17479 0.17646 0.17930 0.18231 Eigenvalues --- 0.18421 0.18445 0.18622 0.18664 0.18784 Eigenvalues --- 0.19296 0.20306 0.20991 0.21308 0.21894 Eigenvalues --- 0.22042 0.22116 0.22146 0.22342 0.22397 Eigenvalues --- 0.22986 0.23437 0.23476 0.23493 0.23514 Eigenvalues --- 0.24256 0.24560 0.24665 0.24875 0.24910 Eigenvalues --- 0.24948 0.24964 0.25004 0.25508 0.25980 Eigenvalues --- 0.26330 0.27457 0.27954 0.27982 0.28000 Eigenvalues --- 0.28037 0.28054 0.28073 0.28095 0.28126 Eigenvalues --- 0.28143 0.28169 0.28190 0.28219 0.28278 Eigenvalues --- 0.28294 0.28375 0.28626 0.28989 0.29354 Eigenvalues --- 0.29533 0.29581 0.29702 0.29857 0.30361 Eigenvalues --- 0.30654 0.31393 0.31733 0.33193 0.33235 Eigenvalues --- 0.33312 0.33347 0.33351 0.33357 0.33364 Eigenvalues --- 0.33367 0.33386 0.33389 0.33397 0.33398 Eigenvalues --- 0.33406 0.33406 0.33409 0.33413 0.33416 Eigenvalues --- 0.33417 0.33421 0.33427 0.33429 0.33433 Eigenvalues --- 0.33434 0.33441 0.33445 0.33447 0.33449 Eigenvalues --- 0.33461 0.33470 0.33479 0.33494 0.33499 Eigenvalues --- 0.33501 0.33505 0.33512 0.33519 0.33548 Eigenvalues --- 0.33554 0.33575 0.33604 0.33664 0.33680 Eigenvalues --- 0.33714 0.33748 0.33783 0.33824 0.33860 Eigenvalues --- 0.33895 0.33902 0.33960 0.34113 0.34252 Eigenvalues --- 0.34491 0.34539 0.34551 0.34560 0.34560 Eigenvalues --- 0.34586 0.34605 0.34619 0.34642 0.34648 Eigenvalues --- 0.34673 0.34719 0.34728 0.34813 0.35468 Eigenvalues --- 0.35811 0.37425 0.38141 0.38720 0.39263 Eigenvalues --- 0.39635 0.39906 0.40367 0.42009 0.42257 Eigenvalues --- 0.42333 0.42492 0.42839 0.44371 0.44408 Eigenvalues --- 0.44472 0.44556 0.44620 0.44681 0.44809 Eigenvalues --- 0.45743 0.45775 0.45821 0.45902 0.46695 Eigenvalues --- 0.49767 0.53492 0.68154 0.93531 1.15152 Eigenvalues --- 2.72735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.24466074D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.35D-04 SmlDif= 1.00D-05 RMS Error= 0.1832241128D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.55292 0.11412 0.12078 0.05523 0.15694 Iteration 1 RMS(Cart)= 0.00733986 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ITry= 1 IFail=0 DXMaxC= 4.44D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90331 0.00016 -0.00010 0.00158 0.00148 4.90479 R2 4.64048 0.00005 -0.00014 0.00059 0.00045 4.64093 R3 3.55203 0.00017 -0.00005 0.00082 0.00078 3.55280 R4 3.53851 0.00017 0.00046 -0.00045 0.00001 3.53852 R5 2.69369 -0.00003 -0.00013 0.00020 0.00007 2.69376 R6 2.68750 -0.00010 -0.00028 0.00035 0.00007 2.68757 R7 2.64646 0.00004 -0.00002 0.00001 -0.00002 2.64644 R8 2.88215 0.00005 -0.00007 0.00034 0.00027 2.88242 R9 2.05518 -0.00003 -0.00002 -0.00008 -0.00010 2.05508 R10 2.63312 -0.00003 0.00006 -0.00032 -0.00026 2.63287 R11 2.05813 0.00000 -0.00001 -0.00004 -0.00004 2.05809 R12 2.62858 0.00002 0.00005 -0.00022 -0.00017 2.62841 R13 2.05766 -0.00004 0.00000 -0.00013 -0.00014 2.05752 R14 2.65080 0.00008 0.00005 -0.00010 -0.00005 2.65075 R15 2.88301 0.00010 -0.00011 0.00035 0.00024 2.88325 R16 2.07160 -0.00006 -0.00012 0.00014 0.00002 2.07162 R17 2.91429 0.00000 0.00007 -0.00017 -0.00011 2.91418 R18 2.90655 0.00013 0.00008 0.00008 0.00016 2.90671 R19 2.07624 0.00000 -0.00001 -0.00003 -0.00005 2.07619 R20 2.07558 0.00003 0.00001 0.00001 0.00002 2.07560 R21 2.07629 0.00001 -0.00003 -0.00003 -0.00006 2.07623 R22 2.07413 0.00002 -0.00002 0.00003 0.00000 2.07414 R23 2.07566 0.00001 -0.00004 0.00006 0.00002 2.07568 R24 2.07600 -0.00001 -0.00004 0.00003 -0.00002 2.07599 R25 2.05912 0.00014 0.00002 0.00004 0.00007 2.05919 R26 2.91158 0.00004 0.00008 -0.00015 -0.00007 2.91151 R27 2.91497 0.00004 -0.00003 0.00014 0.00011 2.91508 R28 2.07682 0.00001 -0.00006 0.00008 0.00002 2.07684 R29 2.07613 -0.00001 -0.00003 -0.00003 -0.00006 2.07608 R30 2.06909 -0.00006 -0.00002 -0.00007 -0.00009 2.06900 R31 2.07521 0.00000 -0.00003 0.00001 -0.00002 2.07519 R32 2.07670 0.00002 -0.00005 0.00012 0.00007 2.07677 R33 2.07439 -0.00007 -0.00004 -0.00010 -0.00014 2.07425 R34 2.68735 0.00015 -0.00017 0.00046 0.00029 2.68764 R35 2.69432 0.00001 0.00026 -0.00088 -0.00063 2.69370 R36 2.64953 0.00002 0.00017 -0.00041 -0.00024 2.64929 R37 2.87291 -0.00001 0.00003 -0.00015 -0.00011 2.87279 R38 2.05508 -0.00005 0.00000 -0.00014 -0.00014 2.05494 R39 2.62992 0.00001 -0.00014 0.00018 0.00004 2.62997 R40 2.05775 0.00000 -0.00001 -0.00005 -0.00005 2.05770 R41 2.62826 -0.00009 0.00002 -0.00026 -0.00024 2.62802 R42 2.05706 0.00000 -0.00003 0.00000 -0.00003 2.05703 R43 2.64776 0.00004 -0.00003 -0.00004 -0.00006 2.64770 R44 2.88887 -0.00006 0.00003 -0.00039 -0.00035 2.88851 R45 2.08140 -0.00010 -0.00013 -0.00001 -0.00014 2.08126 R46 2.90226 0.00025 -0.00005 0.00063 0.00058 2.90285 R47 2.90763 0.00008 0.00011 -0.00005 0.00006 2.90769 R48 2.07614 0.00000 -0.00007 0.00008 0.00002 2.07616 R49 2.07200 0.00001 0.00000 -0.00004 -0.00004 2.07196 R50 2.07074 0.00007 0.00006 0.00001 0.00007 2.07081 R51 2.07334 0.00001 -0.00004 0.00007 0.00003 2.07336 R52 2.07492 -0.00002 -0.00002 -0.00003 -0.00005 2.07487 R53 2.07487 -0.00003 -0.00012 0.00014 0.00002 2.07489 R54 2.06566 -0.00011 -0.00003 -0.00022 -0.00025 2.06541 R55 2.91130 0.00004 0.00007 -0.00011 -0.00004 2.91126 R56 2.91402 0.00003 -0.00003 0.00009 0.00006 2.91407 R57 2.07708 0.00001 -0.00004 0.00004 0.00000 2.07708 R58 2.07629 -0.00001 -0.00003 0.00000 -0.00003 2.07625 R59 2.06962 0.00003 -0.00005 0.00018 0.00013 2.06975 R60 2.07443 0.00002 -0.00004 0.00009 0.00004 2.07447 R61 2.07634 0.00002 -0.00004 0.00011 0.00006 2.07640 R62 2.07544 -0.00003 -0.00005 0.00000 -0.00005 2.07539 R63 3.48473 0.00006 0.00007 0.00011 0.00018 3.48491 R64 3.49519 0.00009 0.00000 0.00019 0.00019 3.49538 R65 2.68818 -0.00016 0.00008 -0.00039 -0.00031 2.68787 R66 2.69150 0.00013 -0.00012 0.00055 0.00043 2.69193 R67 2.64500 -0.00003 0.00003 -0.00026 -0.00023 2.64477 R68 2.87734 -0.00013 -0.00007 -0.00025 -0.00031 2.87703 R69 2.05720 0.00000 -0.00002 -0.00004 -0.00006 2.05714 R70 2.63228 -0.00005 -0.00004 -0.00016 -0.00020 2.63208 R71 2.05796 0.00000 -0.00001 -0.00005 -0.00005 2.05791 R72 2.63024 0.00001 -0.00001 -0.00015 -0.00016 2.63008 R73 2.05658 -0.00003 -0.00003 -0.00001 -0.00004 2.05654 R74 2.64934 0.00015 0.00004 -0.00003 0.00001 2.64935 R75 2.88583 -0.00002 -0.00018 0.00025 0.00007 2.88590 R76 2.06861 0.00000 -0.00006 0.00000 -0.00006 2.06855 R77 2.91046 0.00009 0.00008 0.00002 0.00010 2.91056 R78 2.91050 -0.00001 -0.00002 -0.00002 -0.00004 2.91046 R79 2.07713 -0.00001 -0.00005 0.00005 0.00000 2.07713 R80 2.07551 0.00002 -0.00003 0.00006 0.00003 2.07554 R81 2.06950 0.00009 0.00001 0.00001 0.00001 2.06952 R82 2.07423 0.00001 -0.00003 0.00003 0.00000 2.07423 R83 2.07620 0.00002 -0.00003 0.00006 0.00003 2.07623 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-0.00122 -0.00065 0.00682 D248 3.13970 -0.00004 0.00069 -0.00124 -0.00055 3.13914 D249 -0.04985 -0.00001 0.00011 0.00136 0.00147 -0.04837 D250 2.03244 0.00000 0.00028 0.00112 0.00140 2.03383 D251 -2.11042 -0.00006 0.00032 0.00052 0.00085 -2.10957 D252 3.10334 0.00004 0.00031 0.00103 0.00134 3.10467 D253 -1.09757 0.00004 0.00048 0.00078 0.00126 -1.09631 D254 1.04276 -0.00001 0.00052 0.00019 0.00071 1.04347 D255 -3.12584 -0.00001 -0.00013 0.00003 -0.00011 -3.12594 D256 0.02826 0.00001 -0.00003 0.00044 0.00042 0.02868 D257 0.00631 -0.00002 -0.00001 0.00000 -0.00001 0.00630 D258 -3.12277 0.00000 0.00009 0.00042 0.00051 -3.12226 D259 3.11724 -0.00001 -0.00025 0.00037 0.00012 3.11736 D260 -0.01887 0.00000 -0.00066 0.00133 0.00067 -0.01820 D261 -0.01184 0.00001 -0.00015 0.00079 0.00064 -0.01120 D262 3.13523 0.00001 -0.00055 0.00174 0.00119 3.13643 D263 -0.02724 -0.00002 0.00046 -0.00190 -0.00144 -0.02868 D264 3.12095 -0.00002 0.00015 -0.00045 -0.00031 3.12064 D265 3.11979 -0.00002 0.00006 -0.00096 -0.00090 3.11889 D266 -0.01521 -0.00002 -0.00025 0.00049 0.00024 -0.01498 D267 0.16317 0.00000 -0.00161 0.00375 0.00214 0.16531 D268 -1.91319 0.00004 -0.00169 0.00436 0.00267 -1.91052 D269 2.21316 -0.00003 -0.00156 0.00359 0.00203 2.21519 D270 -2.98538 0.00001 -0.00127 0.00222 0.00095 -2.98443 D271 1.22145 0.00005 -0.00136 0.00283 0.00148 1.22293 D272 -0.93539 -0.00002 -0.00123 0.00206 0.00083 -0.93455 D273 -1.00870 0.00001 -0.00056 0.00137 0.00081 -1.00789 D274 -3.11061 0.00000 -0.00057 0.00132 0.00076 -3.10985 D275 1.09480 0.00000 -0.00058 0.00132 0.00075 1.09555 D276 1.07978 0.00003 -0.00033 0.00143 0.00109 1.08087 D277 -1.02213 0.00002 -0.00034 0.00138 0.00104 -1.02109 D278 -3.09990 0.00001 -0.00035 0.00138 0.00103 -3.09887 D279 3.12309 -0.00001 -0.00075 0.00196 0.00120 3.12430 D280 1.02119 -0.00002 -0.00076 0.00191 0.00115 1.02234 D281 -1.05659 -0.00002 -0.00077 0.00191 0.00114 -1.05545 D282 -3.13804 0.00004 -0.00132 0.00660 0.00528 -3.13277 D283 1.05843 0.00005 -0.00147 0.00700 0.00552 1.06395 D284 -1.05864 0.00004 -0.00142 0.00679 0.00537 -1.05328 D285 1.07128 -0.00003 -0.00132 0.00590 0.00458 1.07586 D286 -1.01544 -0.00002 -0.00148 0.00630 0.00483 -1.01061 D287 -3.13251 -0.00003 -0.00142 0.00609 0.00467 -3.12784 D288 -0.97920 0.00001 -0.00106 0.00582 0.00477 -0.97443 D289 -3.06591 0.00001 -0.00121 0.00623 0.00501 -3.06090 D290 1.10020 0.00000 -0.00116 0.00602 0.00486 1.10506 D291 -1.09848 -0.00002 0.00119 -0.00074 0.00045 -1.09803 D292 3.10732 -0.00004 0.00123 -0.00112 0.00011 3.10743 D293 1.00330 -0.00002 0.00118 -0.00079 0.00039 1.00369 D294 3.11502 0.00001 0.00114 -0.00040 0.00073 3.11575 D295 1.03763 -0.00002 0.00119 -0.00079 0.00040 1.03803 D296 -1.06639 0.00000 0.00113 -0.00046 0.00067 -1.06572 D297 1.07738 0.00005 0.00118 -0.00020 0.00098 1.07836 D298 -1.00001 0.00003 0.00123 -0.00058 0.00064 -0.99936 D299 -3.10403 0.00005 0.00117 -0.00025 0.00092 -3.10311 D300 -0.90852 0.00000 0.00036 -0.00039 -0.00004 -0.90856 D301 -3.00617 0.00000 0.00025 -0.00024 0.00002 -3.00615 D302 1.20129 0.00000 0.00033 -0.00042 -0.00009 1.20120 D303 1.15135 0.00001 0.00036 -0.00038 -0.00002 1.15133 D304 -0.94629 0.00001 0.00026 -0.00023 0.00004 -0.94626 D305 -3.02202 0.00001 0.00033 -0.00040 -0.00007 -3.02209 D306 -3.07699 -0.00002 0.00032 -0.00071 -0.00039 -3.07738 D307 1.10855 -0.00001 0.00022 -0.00055 -0.00033 1.10822 D308 -0.96718 -0.00002 0.00029 -0.00073 -0.00044 -0.96762 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.044417 0.001800 NO RMS Displacement 0.007340 0.001200 NO Predicted change in Energy=-1.092965D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 20:57:42 2013, MaxMem= 2147483648 cpu: 11.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.02D-03 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 50 0 0.105971 -0.551749 -1.490291 2 15 0 1.867611 0.364097 0.181384 3 6 0 3.204375 0.459640 -1.137163 4 6 0 3.604257 1.755281 -1.576928 5 6 0 4.638046 1.874484 -2.514102 6 1 0 4.946909 2.861792 -2.849500 7 6 0 5.291008 0.750578 -3.015731 8 1 0 6.106263 0.862615 -3.729123 9 6 0 4.884754 -0.515193 -2.606625 10 1 0 5.381431 -1.395847 -3.010648 11 6 0 3.836671 -0.687838 -1.690475 12 6 0 2.903563 3.017251 -1.083941 13 1 0 2.521636 2.805334 -0.078461 14 6 0 1.677868 3.322550 -1.968585 15 1 0 1.985821 3.482450 -3.011025 16 1 0 1.161104 4.224522 -1.613910 17 1 0 0.961004 2.490199 -1.947817 18 6 0 3.812074 4.253609 -0.974538 19 1 0 4.719250 4.028852 -0.399029 20 1 0 3.268101 5.062360 -0.468079 21 1 0 4.114231 4.629405 -1.961615 22 6 0 3.442091 -2.123576 -1.357486 23 1 0 2.559814 -2.098811 -0.718450 24 6 0 4.551030 -2.845358 -0.568143 25 1 0 5.472719 -2.900027 -1.164243 26 1 0 4.237556 -3.869875 -0.325143 27 1 0 4.767689 -2.319956 0.367668 28 6 0 3.058545 -2.918563 -2.622586 29 1 0 2.262784 -2.408991 -3.182071 30 1 0 2.701078 -3.918805 -2.340658 31 1 0 3.919618 -3.043308 -3.291775 32 6 0 2.642125 -0.801900 1.425112 33 6 0 2.129965 -2.074183 1.801612 34 6 0 2.824502 -2.844349 2.744961 35 1 0 2.430199 -3.816624 3.030813 36 6 0 4.012619 -2.398017 3.315964 37 1 0 4.545326 -3.019559 4.034004 38 6 0 4.503200 -1.144772 2.965654 39 1 0 5.425477 -0.781420 3.415418 40 6 0 3.831742 -0.325004 2.049026 41 6 0 0.826503 -2.634855 1.255998 42 1 0 0.663772 -2.174549 0.268770 43 6 0 -0.353291 -2.219862 2.147927 44 1 0 -0.215614 -2.633379 3.156438 45 1 0 -1.298917 -2.599158 1.742839 46 1 0 -0.429820 -1.129549 2.226600 47 6 0 0.824042 -4.154406 1.014111 48 1 0 1.695846 -4.464881 0.424737 49 1 0 -0.087160 -4.433773 0.468934 50 1 0 0.827569 -4.714475 1.958506 51 6 0 4.441401 1.050846 1.781120 52 1 0 3.753134 1.614226 1.145924 53 6 0 5.782579 0.937547 1.031611 54 1 0 6.514878 0.383996 1.636124 55 1 0 6.190321 1.938145 0.832350 56 1 0 5.654009 0.419752 0.075073 57 6 0 4.596229 1.865360 3.081331 58 1 0 3.633647 1.959393 3.600636 59 1 0 4.967666 2.872642 2.847354 60 1 0 5.311038 1.393375 3.768668 61 15 0 -1.881249 0.178463 -0.245679 62 6 0 -3.440022 -0.318486 -1.096620 63 6 0 -4.357540 0.696269 -1.485908 64 6 0 -5.560117 0.332372 -2.102460 65 1 0 -6.265457 1.111375 -2.386508 66 6 0 -5.858556 -1.001693 -2.369286 67 1 0 -6.794295 -1.268259 -2.858425 68 6 0 -4.949640 -1.992291 -2.009237 69 1 0 -5.182031 -3.033838 -2.222579 70 6 0 -3.744615 -1.684479 -1.362162 71 6 0 -4.092235 2.176063 -1.245712 72 1 0 -3.048896 2.270850 -0.928419 73 6 0 -4.981506 2.725870 -0.114727 74 1 0 -6.042931 2.638031 -0.386455 75 1 0 -4.757557 3.786528 0.061849 76 1 0 -4.813252 2.177660 0.818273 77 6 0 -4.242165 3.014205 -2.529106 78 1 0 -3.604521 2.620990 -3.331352 79 1 0 -3.951632 4.054631 -2.328525 80 1 0 -5.280390 3.019787 -2.886771 81 6 0 -2.839541 -2.855041 -0.984243 82 1 0 -2.031211 -2.465889 -0.356193 83 6 0 -3.571785 -3.934953 -0.161662 84 1 0 -4.038885 -3.505188 0.731481 85 1 0 -2.856309 -4.705610 0.156192 86 1 0 -4.353920 -4.428413 -0.753126 87 6 0 -2.199520 -3.484635 -2.237348 88 1 0 -2.973521 -3.918638 -2.885040 89 1 0 -1.501664 -4.284199 -1.950077 90 1 0 -1.649194 -2.735381 -2.820574 91 6 0 -2.347117 1.018330 1.335110 92 6 0 -1.868911 2.326641 1.627824 93 6 0 -2.383035 2.996746 2.746456 94 1 0 -2.028630 4.003243 2.959316 95 6 0 -3.334894 2.414634 3.576688 96 1 0 -3.728821 2.962524 4.431260 97 6 0 -3.765921 1.118574 3.311347 98 1 0 -4.493465 0.646355 3.968318 99 6 0 -3.278852 0.395641 2.215110 100 6 0 -0.831794 3.079202 0.797856 101 1 0 -0.491032 2.429799 -0.015059 102 6 0 -1.425279 4.360507 0.174514 103 1 0 -2.294146 4.144835 -0.456605 104 1 0 -0.666529 4.861312 -0.441227 105 1 0 -1.740672 5.060626 0.960001 106 6 0 0.400301 3.439118 1.653812 107 1 0 1.128951 3.986439 1.042806 108 1 0 0.885093 2.535442 2.039052 109 1 0 0.116404 4.081754 2.498104 110 6 0 -3.799884 -1.025566 2.037363 111 1 0 -3.213263 -1.502348 1.248953 112 6 0 -5.282486 -1.027683 1.614287 113 1 0 -5.896208 -0.575585 2.405889 114 1 0 -5.633203 -2.056436 1.456588 115 1 0 -5.436129 -0.464665 0.689022 116 6 0 -3.612191 -1.873163 3.312977 117 1 0 -2.577316 -1.833517 3.669642 118 1 0 -3.869776 -2.920148 3.101843 119 1 0 -4.269504 -1.523800 4.119993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749383 0.0418188 0.0392553 Leave Link 202 at Tue Oct 8 20:57:42 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.5368616679 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3391979086 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.1976637593 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 20:57:42 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125503 LenP2D= 260143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 20:57:55 2013, MaxMem= 2147483648 cpu: 99.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 20:57:55 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000476 -0.000235 -0.000413 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42052985770 Leave Link 401 at Tue Oct 8 20:58:35 2013, MaxMem= 2147483648 cpu: 311.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41941427440 DIIS: error= 4.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41941427440 IErMin= 1 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-04 BMatP= 4.08D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=3.14D-02 OVMax= 2.17D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.14D-04 CP: 1.00D+00 E= -2555.42006683159 Delta-E= -0.000652557193 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42006683159 IErMin= 2 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 4.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-02 0.993D+00 Coeff: 0.656D-02 0.993D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=5.61D-03 DE=-6.53D-04 OVMax= 7.81D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.83D-05 CP: 1.00D+00 9.90D-01 E= -2555.42002527189 Delta-E= 0.000041559704 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42006683159 IErMin= 3 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-03 0.559D+00 0.440D+00 Coeff: 0.572D-03 0.559D+00 0.440D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=6.36D-04 DE= 4.16D-05 OVMax= 7.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42118900922 Delta-E= -0.001163737335 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42118900922 IErMin= 1 ErrMin= 4.33D-04 ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=6.36D-04 DE=-1.16D-03 OVMax= 2.21D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.09D-04 CP: 9.89D-01 E= -2555.42143743118 Delta-E= -0.000248421959 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42143743118 IErMin= 2 ErrMin= 5.99D-05 ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-06 BMatP= 2.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-01 0.955D+00 Coeff: 0.451D-01 0.955D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=1.07D-03 DE=-2.48D-04 OVMax= 3.73D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.59D-06 CP: 9.89D-01 1.00D+00 E= -2555.42135886519 Delta-E= 0.000078565990 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42143743118 IErMin= 2 ErrMin= 5.99D-05 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 9.69D-06 IDIUse=3 WtCom= 4.35D-01 WtEn= 5.65D-01 Coeff-Com: 0.209D-03 0.735D+00 0.264D+00 Coeff-En: 0.000D+00 0.816D+00 0.184D+00 Coeff: 0.911D-04 0.781D+00 0.219D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=6.73D-04 DE= 7.86D-05 OVMax= 2.61D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 9.89D-01 1.00D+00 4.20D-01 E= -2555.42144601679 Delta-E= -0.000087151595 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42144601679 IErMin= 4 ErrMin= 2.93D-05 ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 9.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.537D+00 0.137D+00 0.325D+00 Coeff: -0.204D-03 0.537D+00 0.137D+00 0.325D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.94D-04 DE=-8.72D-05 OVMax= 4.75D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.22D-07 CP: 9.89D-01 1.00D+00 3.01D-01 6.59D-01 E= -2555.42144899270 Delta-E= -0.000002975909 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42144899270 IErMin= 5 ErrMin= 8.43D-06 ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-08 BMatP= 2.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03 0.291D+00 0.588D-01 0.271D+00 0.380D+00 Coeff: -0.232D-03 0.291D+00 0.588D-01 0.271D+00 0.380D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=6.13D-05 DE=-2.98D-06 OVMax= 2.01D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 9.89D-01 1.00D+00 2.88D-01 6.36D-01 5.63D-01 E= -2555.42144909993 Delta-E= -0.000000107237 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42144909993 IErMin= 6 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-09 BMatP= 9.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.122D+00 0.221D-01 0.131D+00 0.258D+00 0.466D+00 Coeff: -0.120D-03 0.122D+00 0.221D-01 0.131D+00 0.258D+00 0.466D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.71D-05 DE=-1.07D-07 OVMax= 5.76D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.04D-08 CP: 9.89D-01 1.00D+00 2.92D-01 6.18D-01 5.91D-01 CP: 7.96D-01 E= -2555.42144910780 Delta-E= -0.000000007863 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42144910780 IErMin= 7 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 7.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-04 0.419D-01 0.678D-02 0.494D-01 0.116D+00 0.319D+00 Coeff-Com: 0.467D+00 Coeff: -0.506D-04 0.419D-01 0.678D-02 0.494D-01 0.116D+00 0.319D+00 Coeff: 0.467D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=4.68D-06 DE=-7.86D-09 OVMax= 1.71D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 9.89D-01 1.00D+00 2.91D-01 6.25D-01 6.05D-01 CP: 8.16D-01 6.94D-01 E= -2555.42144910841 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42144910841 IErMin= 8 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04 0.898D-02 0.779D-03 0.144D-01 0.423D-01 0.167D+00 Coeff-Com: 0.364D+00 0.403D+00 Coeff: -0.160D-04 0.898D-02 0.779D-03 0.144D-01 0.423D-01 0.167D+00 Coeff: 0.364D+00 0.403D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.84D-06 DE=-6.11D-10 OVMax= 6.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 9.89D-01 1.00D+00 2.91D-01 6.23D-01 6.02D-01 CP: 8.28D-01 7.76D-01 6.11D-01 E= -2555.42144910851 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42144910851 IErMin= 9 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 3.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-05 0.142D-02-0.286D-03 0.448D-02 0.153D-01 0.802D-01 Coeff-Com: 0.202D+00 0.301D+00 0.396D+00 Coeff: -0.586D-05 0.142D-02-0.286D-03 0.448D-02 0.153D-01 0.802D-01 Coeff: 0.202D+00 0.301D+00 0.396D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=1.12D-06 DE=-1.07D-10 OVMax= 1.86D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.93D-09 CP: 9.89D-01 1.00D+00 2.91D-01 6.25D-01 6.03D-01 CP: 8.26D-01 7.60D-01 6.44D-01 6.18D-01 E= -2555.42144910895 Delta-E= -0.000000000431 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2555.42144910895 IErMin=10 ErrMin= 4.13D-08 ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 4.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-05-0.407D-03-0.374D-03 0.120D-02 0.491D-02 0.335D-01 Coeff-Com: 0.898D-01 0.154D+00 0.267D+00 0.450D+00 Coeff: -0.176D-05-0.407D-03-0.374D-03 0.120D-02 0.491D-02 0.335D-01 Coeff: 0.898D-01 0.154D+00 0.267D+00 0.450D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.80D-09 MaxDP=1.78D-07 DE=-4.31D-10 OVMax= 8.21D-07 SCF Done: E(RB97D) = -2555.42144911 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0045 KE= 2.544075136564D+03 PE=-2.180957017602D+04 EE= 8.788875926585D+03 Leave Link 502 at Tue Oct 8 21:17:05 2013, MaxMem= 2147483648 cpu: 8865.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125503 LenP2D= 260143. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 21:17:11 2013, MaxMem= 2147483648 cpu: 46.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 21:17:11 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 21:28:02 2013, MaxMem= 2147483648 cpu: 5204.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91266641D-01-2.23939668D-01 1.10965821D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000035296 -0.000239492 -0.000099473 2 15 -0.000094606 0.000335666 -0.000055197 3 6 0.000188158 0.000051621 -0.000039718 4 6 -0.000081140 -0.000048208 -0.000113695 5 6 0.000006380 0.000079943 -0.000005007 6 1 -0.000002175 0.000006436 0.000017486 7 6 0.000055197 0.000016229 -0.000007017 8 1 0.000019049 -0.000009952 0.000007197 9 6 0.000027236 -0.000064940 -0.000090418 10 1 0.000007778 -0.000051258 -0.000052544 11 6 -0.000162685 -0.000024210 0.000095796 12 6 -0.000033435 -0.000113515 0.000005905 13 1 0.000055584 -0.000000823 0.000015387 14 6 -0.000035105 -0.000011360 -0.000097712 15 1 0.000018245 0.000006175 0.000005692 16 1 -0.000033556 0.000024035 0.000017807 17 1 0.000008452 -0.000040805 -0.000003820 18 6 0.000027402 0.000017358 0.000056849 19 1 0.000008309 -0.000002513 0.000025096 20 1 0.000001293 -0.000010101 -0.000001505 21 1 0.000001371 0.000008231 0.000021961 22 6 -0.000068671 0.000082365 -0.000055939 23 1 0.000073438 -0.000009623 -0.000026330 24 6 0.000014926 -0.000020405 -0.000021141 25 1 -0.000055312 -0.000034064 0.000022905 26 1 -0.000006946 -0.000002186 0.000003151 27 1 -0.000127435 0.000067874 0.000063862 28 6 0.000067217 0.000041938 0.000003295 29 1 0.000000590 -0.000024634 -0.000020862 30 1 -0.000021231 0.000000158 -0.000009428 31 1 0.000044273 0.000032430 0.000037958 32 6 0.000016897 -0.000117006 -0.000058187 33 6 -0.000073277 -0.000033415 -0.000111487 34 6 -0.000025981 -0.000021834 -0.000035813 35 1 -0.000014327 -0.000003327 0.000012534 36 6 0.000010142 0.000012016 0.000053741 37 1 0.000005532 -0.000021530 0.000008938 38 6 -0.000040859 -0.000085793 0.000103014 39 1 -0.000005278 -0.000004436 0.000009409 40 6 0.000216602 0.000048697 -0.000085215 41 6 0.000080217 -0.000031468 0.000041913 42 1 0.000033297 0.000001190 0.000000271 43 6 -0.000099945 -0.000005974 -0.000003531 44 1 -0.000045232 0.000028278 -0.000011036 45 1 -0.000001142 0.000017360 -0.000049526 46 1 0.000045465 0.000031206 0.000037342 47 6 -0.000060140 -0.000017899 0.000006176 48 1 0.000007257 0.000017314 0.000022232 49 1 0.000014145 -0.000007931 0.000011621 50 1 0.000029486 -0.000016355 -0.000039457 51 6 -0.000053512 -0.000021715 0.000086674 52 1 -0.000020583 0.000031439 -0.000008938 53 6 0.000047639 -0.000079744 0.000041646 54 1 0.000016437 -0.000005808 0.000007229 55 1 0.000001588 0.000001561 -0.000013101 56 1 -0.000021769 -0.000001138 0.000073538 57 6 0.000036413 0.000011353 0.000034640 58 1 -0.000002992 -0.000005163 -0.000023773 59 1 -0.000011491 0.000002445 0.000006027 60 1 -0.000006442 0.000024365 0.000003299 61 15 -0.000070419 -0.000049814 0.000019081 62 6 0.000119273 -0.000113516 -0.000004551 63 6 0.000030827 0.000082449 0.000040615 64 6 -0.000037601 0.000053288 -0.000057910 65 1 -0.000010755 -0.000001779 -0.000006449 66 6 -0.000009232 0.000005080 -0.000022560 67 1 -0.000026645 0.000003013 -0.000017957 68 6 -0.000026955 -0.000000750 -0.000071269 69 1 -0.000002321 -0.000014001 0.000005474 70 6 0.000044981 -0.000000233 0.000149407 71 6 -0.000012539 0.000022645 -0.000115321 72 1 0.000055939 -0.000017919 0.000040752 73 6 -0.000091088 0.000046600 -0.000004792 74 1 0.000006603 0.000006142 0.000002703 75 1 -0.000009522 0.000011115 0.000008321 76 1 0.000004277 0.000023378 -0.000026318 77 6 -0.000002823 0.000013644 0.000046899 78 1 0.000009455 0.000004954 -0.000006265 79 1 0.000008018 0.000006578 0.000000748 80 1 -0.000003174 0.000006885 -0.000003776 81 6 0.000068529 0.000108410 -0.000009423 82 1 -0.000072955 0.000020503 -0.000015916 83 6 -0.000054328 -0.000013120 0.000078081 84 1 -0.000026777 -0.000023153 -0.000006883 85 1 -0.000024212 -0.000015521 -0.000004406 86 1 -0.000006043 0.000020696 -0.000033856 87 6 0.000013951 0.000004308 0.000016837 88 1 0.000017414 -0.000002235 0.000020263 89 1 -0.000030582 0.000016417 -0.000002815 90 1 0.000017558 0.000054263 0.000076224 91 6 -0.000034827 -0.000175410 -0.000031402 92 6 0.000116925 -0.000098719 0.000023146 93 6 -0.000096742 0.000085024 -0.000007640 94 1 -0.000035201 -0.000003311 -0.000028843 95 6 -0.000011375 0.000036376 0.000009796 96 1 -0.000021573 0.000008198 0.000008564 97 6 -0.000029528 -0.000011172 0.000045048 98 1 -0.000009958 0.000025776 0.000004151 99 6 -0.000055363 -0.000010378 -0.000046366 100 6 -0.000017368 0.000009072 0.000074080 101 1 0.000029668 0.000008313 0.000002257 102 6 0.000050399 0.000052287 -0.000037063 103 1 -0.000003251 0.000008760 0.000003827 104 1 0.000035748 0.000014168 -0.000008310 105 1 -0.000005113 -0.000001053 0.000005439 106 6 0.000039211 0.000066237 0.000081098 107 1 0.000019334 0.000003160 0.000016316 108 1 -0.000019819 -0.000024270 -0.000016833 109 1 0.000102602 -0.000021542 0.000006207 110 6 0.000010343 0.000021087 0.000087278 111 1 0.000098852 -0.000020920 -0.000055115 112 6 -0.000017019 -0.000002484 -0.000030283 113 1 0.000007885 0.000024734 0.000002409 114 1 0.000007532 0.000001181 0.000000037 115 1 -0.000015482 0.000000822 0.000002006 116 6 0.000033193 -0.000032101 -0.000058226 117 1 0.000017619 -0.000011078 0.000015696 118 1 -0.000019881 -0.000002614 0.000023992 119 1 -0.000001115 -0.000017532 -0.000006922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335666 RMS 0.000051223 Leave Link 716 at Tue Oct 8 21:28:02 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547698 RMS 0.000079662 Search for a local minimum. Step number 26 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79662D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 DE= 3.82D-06 DEPred=-1.09D-05 R=-3.50D-01 Trust test=-3.50D-01 RLast= 4.63D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 Eigenvalues --- 0.00126 0.00172 0.00227 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00231 0.00231 0.00233 0.00234 Eigenvalues --- 0.00241 0.00268 0.00384 0.00390 0.00419 Eigenvalues --- 0.00538 0.00660 0.00754 0.00795 0.01013 Eigenvalues --- 0.01090 0.01141 0.01195 0.01208 0.01217 Eigenvalues --- 0.01223 0.01254 0.01329 0.01539 0.01602 Eigenvalues --- 0.01620 0.01749 0.01757 0.01871 0.01888 Eigenvalues --- 0.01940 0.02036 0.02045 0.02048 0.02050 Eigenvalues --- 0.02055 0.02057 0.02060 0.02064 0.02084 Eigenvalues --- 0.02084 0.02093 0.02095 0.02114 0.02118 Eigenvalues --- 0.02128 0.02133 0.02353 0.02703 0.03011 Eigenvalues --- 0.03165 0.03491 0.03574 0.03620 0.03656 Eigenvalues --- 0.03699 0.03850 0.03905 0.04035 0.04122 Eigenvalues --- 0.04583 0.04743 0.04818 0.04838 0.04865 Eigenvalues --- 0.04871 0.04909 0.04962 0.05044 0.05272 Eigenvalues --- 0.05331 0.05347 0.05360 0.05369 0.05383 Eigenvalues --- 0.05391 0.05406 0.05409 0.05425 0.05428 Eigenvalues --- 0.05436 0.05442 0.05472 0.05479 0.05483 Eigenvalues --- 0.05490 0.05499 0.05524 0.05544 0.05548 Eigenvalues --- 0.05555 0.05563 0.05564 0.05571 0.05571 Eigenvalues --- 0.05577 0.05577 0.05580 0.05590 0.05595 Eigenvalues --- 0.05603 0.05611 0.05632 0.05642 0.05661 Eigenvalues --- 0.05722 0.05763 0.05829 0.06072 0.07381 Eigenvalues --- 0.07828 0.08233 0.10278 0.10859 0.13441 Eigenvalues --- 0.14649 0.15218 0.15747 0.15985 0.15988 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16019 0.16031 0.16038 0.16064 0.16075 Eigenvalues --- 0.16091 0.16118 0.16131 0.16166 0.16215 Eigenvalues --- 0.16454 0.16595 0.16802 0.16851 0.17106 Eigenvalues --- 0.17263 0.17460 0.17718 0.17962 0.18238 Eigenvalues --- 0.18438 0.18608 0.18621 0.18714 0.18851 Eigenvalues --- 0.19271 0.20236 0.21010 0.21690 0.21856 Eigenvalues --- 0.22021 0.22118 0.22148 0.22320 0.22359 Eigenvalues --- 0.22961 0.23411 0.23474 0.23492 0.23517 Eigenvalues --- 0.24153 0.24549 0.24686 0.24878 0.24916 Eigenvalues --- 0.24947 0.24984 0.25063 0.25521 0.26091 Eigenvalues --- 0.26628 0.27412 0.27952 0.27983 0.27988 Eigenvalues --- 0.28013 0.28054 0.28070 0.28099 0.28127 Eigenvalues --- 0.28167 0.28179 0.28196 0.28217 0.28271 Eigenvalues --- 0.28282 0.28380 0.28687 0.28984 0.29352 Eigenvalues --- 0.29530 0.29672 0.29730 0.29907 0.30594 Eigenvalues --- 0.30767 0.31023 0.31726 0.33171 0.33216 Eigenvalues --- 0.33313 0.33345 0.33351 0.33356 0.33365 Eigenvalues --- 0.33369 0.33385 0.33389 0.33397 0.33400 Eigenvalues --- 0.33406 0.33406 0.33409 0.33413 0.33416 Eigenvalues --- 0.33417 0.33421 0.33428 0.33431 0.33434 Eigenvalues --- 0.33435 0.33442 0.33444 0.33448 0.33455 Eigenvalues --- 0.33466 0.33475 0.33479 0.33494 0.33498 Eigenvalues --- 0.33500 0.33505 0.33513 0.33535 0.33546 Eigenvalues --- 0.33555 0.33596 0.33654 0.33666 0.33679 Eigenvalues --- 0.33719 0.33750 0.33785 0.33825 0.33886 Eigenvalues --- 0.33896 0.33947 0.34021 0.34122 0.34259 Eigenvalues --- 0.34509 0.34541 0.34552 0.34560 0.34563 Eigenvalues --- 0.34575 0.34597 0.34617 0.34647 0.34650 Eigenvalues --- 0.34673 0.34702 0.34729 0.34819 0.35368 Eigenvalues --- 0.35747 0.37547 0.38210 0.38741 0.39274 Eigenvalues --- 0.39730 0.40024 0.40402 0.41992 0.42332 Eigenvalues --- 0.42350 0.42564 0.42898 0.44363 0.44407 Eigenvalues --- 0.44476 0.44544 0.44630 0.44690 0.44813 Eigenvalues --- 0.45726 0.45750 0.45783 0.45905 0.47855 Eigenvalues --- 0.51577 0.53677 0.69535 0.95375 1.14392 Eigenvalues --- 2.61092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.28735194D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.21D-04 SmlDif= 1.00D-05 RMS Error= 0.1806486169D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.42279 0.44136 0.04951 0.06147 0.02486 Iteration 1 RMS(Cart)= 0.00603213 RMS(Int)= 0.00001008 Iteration 2 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ITry= 1 IFail=0 DXMaxC= 3.63D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90479 -0.00001 -0.00104 0.00135 0.00031 4.90510 R2 4.64093 -0.00003 -0.00043 0.00047 0.00005 4.64098 R3 3.55280 -0.00001 -0.00059 0.00069 0.00010 3.55290 R4 3.53852 0.00023 0.00003 0.00032 0.00035 3.53888 R5 2.69376 -0.00018 -0.00003 -0.00005 -0.00008 2.69368 R6 2.68757 -0.00023 -0.00007 -0.00006 -0.00014 2.68744 R7 2.64644 0.00005 0.00004 0.00007 0.00011 2.64655 R8 2.88242 -0.00007 -0.00016 0.00020 0.00005 2.88247 R9 2.05508 0.00001 0.00007 -0.00003 0.00003 2.05512 R10 2.63287 0.00013 0.00021 -0.00007 0.00014 2.63301 R11 2.05809 0.00002 0.00004 0.00002 0.00005 2.05814 R12 2.62841 0.00014 0.00015 0.00001 0.00016 2.62857 R13 2.05752 0.00005 0.00010 -0.00004 0.00006 2.05758 R14 2.65075 0.00005 0.00006 0.00006 0.00012 2.65087 R15 2.88325 -0.00013 -0.00014 0.00012 -0.00002 2.88323 R16 2.07162 -0.00004 -0.00003 0.00004 0.00001 2.07163 R17 2.91418 0.00007 0.00008 0.00003 0.00011 2.91429 R18 2.90671 0.00010 -0.00009 0.00028 0.00019 2.90690 R19 2.07619 0.00001 0.00003 0.00003 0.00006 2.07625 R20 2.07560 0.00004 -0.00001 0.00013 0.00011 2.07571 R21 2.07623 0.00002 0.00004 0.00003 0.00007 2.07631 R22 2.07414 0.00002 0.00000 0.00008 0.00008 2.07422 R23 2.07568 0.00000 -0.00002 0.00007 0.00005 2.07573 R24 2.07599 0.00000 0.00001 0.00004 0.00004 2.07603 R25 2.05919 -0.00007 -0.00001 0.00008 0.00007 2.05926 R26 2.91151 0.00001 0.00007 -0.00001 0.00006 2.91158 R27 2.91508 0.00001 -0.00007 0.00013 0.00006 2.91514 R28 2.07684 -0.00004 -0.00002 0.00004 0.00003 2.07686 R29 2.07608 0.00000 0.00004 0.00001 0.00005 2.07612 R30 2.06900 0.00013 0.00005 0.00007 0.00012 2.06912 R31 2.07519 0.00000 0.00001 0.00004 0.00005 2.07525 R32 2.07677 0.00001 -0.00005 0.00012 0.00007 2.07684 R33 2.07425 0.00004 0.00009 -0.00004 0.00005 2.07430 R34 2.68764 0.00008 -0.00016 0.00034 0.00018 2.68782 R35 2.69370 0.00029 0.00050 -0.00034 0.00015 2.69385 R36 2.64929 0.00003 0.00020 -0.00012 0.00008 2.64937 R37 2.87279 -0.00003 0.00012 -0.00013 -0.00001 2.87279 R38 2.05494 0.00000 0.00009 -0.00007 0.00002 2.05496 R39 2.62997 0.00005 -0.00001 0.00012 0.00011 2.63008 R40 2.05770 0.00002 0.00004 0.00001 0.00005 2.05775 R41 2.62802 0.00000 0.00017 -0.00013 0.00004 2.62806 R42 2.05703 0.00001 0.00003 0.00002 0.00005 2.05708 R43 2.64770 0.00016 0.00007 0.00010 0.00017 2.64787 R44 2.88851 0.00007 0.00027 -0.00023 0.00004 2.88856 R45 2.08126 0.00002 0.00009 -0.00006 0.00003 2.08129 R46 2.90285 0.00011 -0.00036 0.00065 0.00028 2.90313 R47 2.90769 0.00002 -0.00003 0.00012 0.00009 2.90779 R48 2.07616 0.00000 -0.00001 0.00007 0.00006 2.07622 R49 2.07196 0.00004 0.00004 0.00005 0.00009 2.07205 R50 2.07081 0.00004 -0.00005 0.00015 0.00010 2.07091 R51 2.07336 0.00001 -0.00002 0.00009 0.00007 2.07343 R52 2.07487 -0.00002 0.00003 0.00001 0.00003 2.07491 R53 2.07489 -0.00003 -0.00003 0.00005 0.00003 2.07492 R54 2.06541 0.00003 0.00017 -0.00014 0.00002 2.06544 R55 2.91126 0.00008 0.00004 0.00009 0.00012 2.91138 R56 2.91407 0.00003 -0.00004 0.00011 0.00008 2.91415 R57 2.07708 0.00001 0.00000 0.00007 0.00006 2.07714 R58 2.07625 0.00000 0.00002 0.00003 0.00005 2.07630 R59 2.06975 -0.00007 -0.00009 0.00013 0.00004 2.06979 R60 2.07447 0.00001 -0.00003 0.00010 0.00007 2.07454 R61 2.07640 0.00000 -0.00005 0.00011 0.00007 2.07647 R62 2.07539 -0.00002 0.00003 0.00000 0.00003 2.07542 R63 3.48491 -0.00004 -0.00006 0.00005 -0.00001 3.48490 R64 3.49538 -0.00013 -0.00015 0.00005 -0.00010 3.49528 R65 2.68787 0.00024 0.00024 -0.00010 0.00014 2.68802 R66 2.69193 -0.00027 -0.00028 0.00020 -0.00009 2.69184 R67 2.64477 0.00013 0.00018 -0.00005 0.00014 2.64491 R68 2.87703 0.00005 0.00021 -0.00019 0.00001 2.87704 R69 2.05714 0.00000 0.00005 -0.00001 0.00004 2.05717 R70 2.63208 0.00007 0.00015 -0.00005 0.00010 2.63218 R71 2.05791 0.00003 0.00004 0.00002 0.00006 2.05797 R72 2.63008 0.00005 0.00013 -0.00003 0.00010 2.63018 R73 2.05654 0.00001 0.00003 0.00001 0.00004 2.05658 R74 2.64935 0.00007 0.00003 0.00011 0.00014 2.64949 R75 2.88590 -0.00011 -0.00004 -0.00003 -0.00007 2.88584 R76 2.06855 0.00006 0.00004 0.00005 0.00008 2.06864 R77 2.91056 0.00011 -0.00006 0.00024 0.00018 2.91074 R78 2.91046 0.00000 0.00003 0.00001 0.00004 2.91050 R79 2.07713 0.00000 0.00000 0.00005 0.00005 2.07718 R80 2.07554 0.00001 -0.00002 0.00010 0.00007 2.07561 R81 2.06952 -0.00003 0.00000 0.00006 0.00006 2.06958 R82 2.07423 0.00001 0.00000 0.00007 0.00006 2.07430 R83 2.07623 0.00000 -0.00002 0.00008 0.00006 2.07629 R84 2.07515 0.00001 -0.00001 0.00008 0.00007 2.07521 R85 2.06947 -0.00002 0.00008 -0.00007 0.00001 2.06948 R86 2.91473 0.00009 0.00002 0.00013 0.00015 2.91488 R87 2.91305 -0.00004 -0.00005 0.00006 0.00001 2.91307 R88 2.07060 0.00001 -0.00002 0.00010 0.00008 2.07068 R89 2.07599 0.00001 -0.00001 0.00008 0.00006 2.07605 R90 2.07446 0.00003 -0.00002 0.00010 0.00008 2.07453 R91 2.07607 -0.00002 0.00002 0.00001 0.00003 2.07610 R92 2.07769 -0.00002 -0.00004 0.00008 0.00004 2.07774 R93 2.07388 0.00006 -0.00001 0.00012 0.00011 2.07399 R94 2.68982 0.00010 0.00004 0.00018 0.00022 2.69003 R95 2.69262 -0.00007 0.00011 -0.00015 -0.00004 2.69259 R96 2.64879 0.00017 0.00014 0.00005 0.00019 2.64898 R97 2.88504 0.00025 0.00030 0.00000 0.00030 2.88534 R98 2.05620 -0.00003 0.00000 0.00001 0.00002 2.05621 R99 2.62813 0.00009 0.00014 -0.00002 0.00012 2.62825 R100 2.05768 0.00002 0.00004 0.00002 0.00006 2.05774 R101 2.62934 0.00008 0.00006 0.00006 0.00012 2.62947 R102 2.05618 0.00000 0.00004 -0.00001 0.00004 2.05621 R103 2.64670 0.00006 0.00014 -0.00005 0.00009 2.64679 R104 2.88014 0.00006 0.00023 -0.00016 0.00007 2.88021 R105 2.06895 0.00002 0.00010 -0.00008 0.00002 2.06897 R106 2.91687 0.00008 0.00006 0.00006 0.00012 2.91699 R107 2.91549 0.00010 0.00018 -0.00005 0.00012 2.91561 R108 2.06988 0.00000 -0.00002 0.00007 0.00005 2.06993 R109 2.07495 0.00003 -0.00002 0.00012 0.00010 2.07505 R110 2.07580 0.00001 0.00000 0.00007 0.00007 2.07587 R111 2.07338 0.00002 -0.00001 0.00008 0.00007 2.07345 R112 2.07015 0.00002 -0.00007 0.00016 0.00008 2.07023 R113 2.07561 -0.00008 -0.00009 0.00009 0.00000 2.07561 R114 2.06407 0.00011 0.00015 -0.00005 0.00009 2.06417 R115 2.91355 0.00003 0.00009 -0.00004 0.00005 2.91360 R116 2.91584 0.00002 0.00008 -0.00002 0.00006 2.91590 R117 2.07671 0.00000 -0.00002 0.00008 0.00006 2.07676 R118 2.07544 0.00000 -0.00001 0.00007 0.00006 2.07550 R119 2.06725 -0.00001 -0.00004 0.00011 0.00007 2.06732 R120 2.06987 0.00002 -0.00002 0.00010 0.00008 2.06996 R121 2.07621 -0.00001 -0.00003 0.00008 0.00005 2.07626 R122 2.07473 -0.00001 0.00002 0.00002 0.00004 2.07477 A1 1.68896 -0.00055 -0.00010 -0.00040 -0.00050 1.68846 A2 1.61963 0.00009 0.00036 -0.00032 0.00004 1.61967 A3 2.08152 -0.00030 0.00009 -0.00071 -0.00061 2.08091 A4 1.77560 0.00007 0.00025 -0.00031 -0.00005 1.77555 A5 2.05106 0.00002 -0.00032 0.00041 0.00009 2.05115 A6 2.15073 -0.00014 0.00018 -0.00043 -0.00025 2.15047 A7 2.08128 0.00012 0.00013 0.00002 0.00015 2.08143 A8 2.08392 0.00001 -0.00005 0.00004 -0.00001 2.08391 A9 2.12165 -0.00018 -0.00012 -0.00012 -0.00024 2.12141 A10 2.07713 0.00018 0.00020 0.00007 0.00027 2.07740 A11 2.08670 0.00002 -0.00013 0.00019 0.00006 2.08676 A12 2.11558 -0.00006 -0.00001 -0.00007 -0.00008 2.11550 A13 2.08083 0.00004 0.00014 -0.00012 0.00002 2.08085 A14 2.09865 0.00001 0.00001 -0.00003 -0.00002 2.09863 A15 2.08440 -0.00002 0.00000 0.00004 0.00004 2.08444 A16 2.10009 0.00001 -0.00001 -0.00001 -0.00002 2.10007 A17 2.08712 0.00007 0.00017 -0.00014 0.00003 2.08715 A18 2.12040 -0.00007 -0.00007 0.00000 -0.00007 2.12033 A19 2.07562 0.00001 -0.00010 0.00013 0.00004 2.07565 A20 2.07943 0.00003 0.00002 -0.00004 -0.00002 2.07941 A21 2.16439 -0.00011 -0.00017 -0.00002 -0.00020 2.16420 A22 2.03934 0.00008 0.00015 0.00006 0.00022 2.03956 A23 1.87187 -0.00001 -0.00073 0.00067 -0.00006 1.87181 A24 1.92144 -0.00004 0.00022 -0.00022 0.00000 1.92144 A25 2.00058 0.00002 -0.00028 0.00053 0.00025 2.00083 A26 1.86243 -0.00001 0.00016 -0.00033 -0.00017 1.86226 A27 1.87122 -0.00003 0.00032 -0.00060 -0.00028 1.87094 A28 1.92957 0.00007 0.00030 -0.00009 0.00021 1.92978 A29 1.92871 0.00000 0.00018 -0.00023 -0.00005 1.92866 A30 1.92974 -0.00001 0.00003 -0.00004 -0.00001 1.92972 A31 1.93667 -0.00003 -0.00005 -0.00004 -0.00009 1.93658 A32 1.89520 0.00001 -0.00003 0.00009 0.00006 1.89526 A33 1.88712 0.00002 -0.00008 0.00012 0.00004 1.88716 A34 1.88498 0.00002 -0.00006 0.00012 0.00006 1.88505 A35 1.94001 0.00001 -0.00009 0.00014 0.00005 1.94006 A36 1.90934 -0.00002 -0.00002 -0.00003 -0.00005 1.90929 A37 1.95358 0.00004 0.00013 -0.00005 0.00008 1.95366 A38 1.89477 -0.00001 0.00001 -0.00005 -0.00004 1.89473 A39 1.89004 -0.00002 -0.00004 0.00003 -0.00001 1.89003 A40 1.87406 -0.00001 0.00001 -0.00004 -0.00003 1.87403 A41 1.89230 0.00005 -0.00029 0.00033 0.00004 1.89234 A42 1.94605 0.00003 0.00003 0.00000 0.00004 1.94609 A43 1.95009 -0.00016 -0.00048 0.00051 0.00003 1.95012 A44 1.86812 -0.00013 0.00020 -0.00054 -0.00034 1.86778 A45 1.86643 0.00005 0.00045 -0.00048 -0.00003 1.86641 A46 1.93659 0.00015 0.00012 0.00011 0.00023 1.93683 A47 1.92735 0.00010 0.00001 0.00018 0.00019 1.92754 A48 1.92285 0.00000 0.00005 -0.00007 -0.00002 1.92283 A49 1.93426 -0.00013 0.00002 -0.00023 -0.00021 1.93406 A50 1.88902 -0.00003 0.00002 -0.00001 0.00000 1.88902 A51 1.89812 0.00003 -0.00012 0.00023 0.00010 1.89823 A52 1.89117 0.00002 0.00003 -0.00009 -0.00007 1.89110 A53 1.93785 0.00005 -0.00016 0.00024 0.00009 1.93794 A54 1.91723 0.00000 0.00006 -0.00008 -0.00002 1.91721 A55 1.94283 -0.00007 -0.00002 -0.00004 -0.00006 1.94277 A56 1.89371 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-1.05456 D285 1.07586 -0.00002 -0.00322 0.00193 -0.00129 1.07457 D286 -1.01061 -0.00001 -0.00339 0.00220 -0.00119 -1.01180 D287 -3.12784 -0.00002 -0.00329 0.00203 -0.00126 -3.12909 D288 -0.97443 0.00001 -0.00329 0.00243 -0.00086 -0.97529 D289 -3.06090 0.00002 -0.00346 0.00270 -0.00075 -3.06165 D290 1.10506 0.00002 -0.00335 0.00253 -0.00082 1.10424 D291 -1.09803 -0.00002 0.00008 0.00002 0.00010 -1.09793 D292 3.10743 -0.00003 0.00030 -0.00035 -0.00004 3.10739 D293 1.00369 -0.00003 0.00011 -0.00006 0.00006 1.00374 D294 3.11575 0.00001 -0.00009 0.00043 0.00035 3.11609 D295 1.03803 0.00000 0.00014 0.00006 0.00020 1.03823 D296 -1.06572 0.00000 -0.00005 0.00035 0.00030 -1.06542 D297 1.07836 0.00004 -0.00016 0.00076 0.00060 1.07895 D298 -0.99936 0.00003 0.00007 0.00039 0.00045 -0.99891 D299 -3.10311 0.00003 -0.00012 0.00068 0.00055 -3.10256 D300 -0.90856 0.00000 -0.00008 0.00002 -0.00007 -0.90863 D301 -3.00615 0.00000 -0.00011 0.00008 -0.00004 -3.00619 D302 1.20120 0.00000 -0.00004 -0.00001 -0.00005 1.20115 D303 1.15133 0.00000 -0.00015 0.00003 -0.00012 1.15121 D304 -0.94626 0.00000 -0.00018 0.00009 -0.00009 -0.94635 D305 -3.02209 0.00001 -0.00011 0.00001 -0.00010 -3.02219 D306 -3.07738 -0.00001 0.00005 -0.00050 -0.00045 -3.07782 D307 1.10822 -0.00001 0.00002 -0.00044 -0.00042 1.10780 D308 -0.96762 0.00000 0.00009 -0.00052 -0.00043 -0.96805 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.036282 0.001800 NO RMS Displacement 0.006032 0.001200 NO Predicted change in Energy=-1.060034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 21:28:04 2013, MaxMem= 2147483648 cpu: 11.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.03D-03 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 50 0 0.104853 -0.557343 -1.488486 2 15 0 1.866798 0.363662 0.180283 3 6 0 3.201873 0.460579 -1.139948 4 6 0 3.599555 1.756518 -1.580686 5 6 0 4.632439 1.876693 -2.518821 6 1 0 4.939808 2.864257 -2.854893 7 6 0 5.286711 0.753333 -3.020167 8 1 0 6.101324 0.866084 -3.734224 9 6 0 4.882624 -0.512844 -2.609880 10 1 0 5.380097 -1.393084 -3.013908 11 6 0 3.835333 -0.686347 -1.692888 12 6 0 2.897810 3.017616 -1.086887 13 1 0 2.518545 2.805609 -0.080412 14 6 0 1.669356 3.320094 -1.968769 15 1 0 1.974696 3.481327 -3.011805 16 1 0 1.150922 4.220545 -1.612482 17 1 0 0.954812 2.485731 -1.946846 18 6 0 3.804288 4.255799 -0.979851 19 1 0 4.713084 4.033042 -0.406042 20 1 0 3.259780 5.063733 -0.472603 21 1 0 4.103757 4.631826 -1.967686 22 6 0 3.442085 -2.122285 -1.359232 23 1 0 2.554986 -2.098313 -0.726813 24 6 0 4.546798 -2.839039 -0.559386 25 1 0 5.473676 -2.891885 -1.147578 26 1 0 4.234567 -3.864113 -0.317022 27 1 0 4.753757 -2.311125 0.377284 28 6 0 3.070056 -2.921504 -2.625146 29 1 0 2.276893 -2.415689 -3.191738 30 1 0 2.713429 -3.922116 -2.343319 31 1 0 3.936400 -3.045363 -3.287706 32 6 0 2.644743 -0.800625 1.423752 33 6 0 2.134014 -2.072984 1.802292 34 6 0 2.829786 -2.841158 2.746419 35 1 0 2.436614 -3.813428 3.033877 36 6 0 4.017760 -2.392812 3.316285 37 1 0 4.551452 -3.012856 4.034932 38 6 0 4.506985 -1.139573 2.963974 39 1 0 5.429080 -0.774649 3.412897 40 6 0 3.834375 -0.321756 2.046310 41 6 0 0.830879 -2.635558 1.257868 42 1 0 0.668481 -2.177763 0.269401 43 6 0 -0.349668 -2.218359 2.148029 44 1 0 -0.213166 -2.629785 3.157589 45 1 0 -1.295084 -2.598121 1.742764 46 1 0 -0.425869 -1.127800 2.224356 47 6 0 0.828900 -4.155700 1.019393 48 1 0 1.701325 -4.467193 0.431411 49 1 0 -0.081738 -4.436429 0.473938 50 1 0 0.831717 -4.713913 1.964903 51 6 0 4.442598 1.054406 1.776621 52 1 0 3.755051 1.615301 1.138430 53 6 0 5.785843 0.941364 1.030652 54 1 0 6.517702 0.390657 1.638345 55 1 0 6.192338 1.942157 0.829686 56 1 0 5.660420 0.420846 0.075152 57 6 0 4.592883 1.872344 3.075263 58 1 0 3.628724 1.966189 3.591747 59 1 0 4.963411 2.879659 2.839827 60 1 0 5.306561 1.403119 3.765684 61 15 0 -1.881502 0.178759 -0.245913 62 6 0 -3.440649 -0.316061 -1.097394 63 6 0 -4.357959 0.699450 -1.485473 64 6 0 -5.560707 0.336503 -2.102414 65 1 0 -6.266030 1.115958 -2.385328 66 6 0 -5.859389 -0.997237 -2.370872 67 1 0 -6.795273 -1.263040 -2.860218 68 6 0 -4.950733 -1.988518 -2.011843 69 1 0 -5.183494 -3.029819 -2.226088 70 6 0 -3.745720 -1.681666 -1.364127 71 6 0 -4.092709 2.178865 -1.242841 72 1 0 -3.049328 2.273111 -0.925369 73 6 0 -4.982041 2.726712 -0.110822 74 1 0 -6.043495 2.639396 -0.382711 75 1 0 -4.758063 3.787073 0.067719 76 1 0 -4.813764 2.176765 0.821189 77 6 0 -4.242625 3.019287 -2.524770 78 1 0 -3.605050 2.627434 -3.327782 79 1 0 -3.951985 4.059369 -2.322385 80 1 0 -5.280908 3.025584 -2.882367 81 6 0 -2.841303 -2.852649 -0.986079 82 1 0 -2.035676 -2.464498 -0.353944 83 6 0 -3.575835 -3.935213 -0.168895 84 1 0 -4.046972 -3.507990 0.723402 85 1 0 -2.860924 -4.705975 0.150091 86 1 0 -4.355144 -4.428048 -0.764667 87 6 0 -2.195704 -3.478338 -2.238286 88 1 0 -2.966734 -3.910124 -2.891010 89 1 0 -1.499282 -4.278929 -1.950307 90 1 0 -1.642474 -2.727227 -2.816470 91 6 0 -2.346546 1.015930 1.336487 92 6 0 -1.868418 2.323882 1.631480 93 6 0 -2.382862 2.991853 2.751365 94 1 0 -2.029074 3.998228 2.965862 95 6 0 -3.334227 2.407737 3.580862 96 1 0 -3.728226 2.953939 4.436520 97 6 0 -3.764568 1.111789 3.313523 98 1 0 -4.491701 0.638074 3.969903 99 6 0 -3.277495 0.391087 2.215758 100 6 0 -0.831998 3.078568 0.802282 101 1 0 -0.492591 2.431353 -0.012957 102 6 0 -1.425725 4.361830 0.183052 103 1 0 -2.296135 4.148323 -0.446721 104 1 0 -0.667840 4.863420 -0.433208 105 1 0 -1.738901 5.060450 0.970806 106 6 0 0.401739 3.435644 1.657180 107 1 0 1.130124 3.983296 1.046088 108 1 0 0.886130 2.530676 2.040010 109 1 0 0.119871 4.077043 2.503088 110 6 0 -3.797386 -1.030210 2.035097 111 1 0 -3.211162 -1.504425 1.244779 112 6 0 -5.280360 -1.032766 1.613236 113 1 0 -5.893939 -0.583018 2.406327 114 1 0 -5.630181 -2.061525 1.453384 115 1 0 -5.435223 -0.467746 0.689351 116 6 0 -3.607423 -1.881145 3.308187 117 1 0 -2.572092 -1.841575 3.663669 118 1 0 -3.864354 -2.927820 3.094586 119 1 0 -4.264042 -1.534579 4.117000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749354 0.0418209 0.0392626 Leave Link 202 at Tue Oct 8 21:28:04 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.6919477470 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3392894337 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.3526583132 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 21:28:04 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125507 LenP2D= 260160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 21:28:17 2013, MaxMem= 2147483648 cpu: 99.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 21:28:17 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 -0.000175 -0.000235 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. Harris En= -2556.42015931558 Leave Link 401 at Tue Oct 8 21:28:57 2013, MaxMem= 2147483648 cpu: 312.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.41950003234 DIIS: error= 4.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.41950003234 IErMin= 1 ErrMin= 4.07D-04 ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-04 BMatP= 3.46D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=4.12D-04 MaxDP=3.08D-02 OVMax= 2.29D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.12D-04 CP: 1.00D+00 E= -2555.42003203900 Delta-E= -0.000532006658 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42003203900 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 3.46D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01 0.987D+00 Coeff: 0.129D-01 0.987D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=5.75D-03 DE=-5.32D-04 OVMax= 1.93D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.88D-05 CP: 1.00D+00 9.89D-01 E= -2555.41997642197 Delta-E= 0.000055617033 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42003203900 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02 0.675D+00 0.323D+00 Coeff: 0.250D-02 0.675D+00 0.323D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=7.24D-04 DE= 5.56D-05 OVMax= 1.57D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2555.42119650293 Delta-E= -0.001220080962 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42119650293 IErMin= 1 ErrMin= 4.30D-04 ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-04 BMatP= 2.70D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=7.24D-04 DE=-1.22D-03 OVMax= 3.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.07D-04 CP: 9.89D-01 E= -2555.42143195241 Delta-E= -0.000235449479 Rises=F Damp=F DIIS: error= 9.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42143195241 IErMin= 2 ErrMin= 9.45D-05 ErrMax= 9.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 2.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-01 0.924D+00 Coeff: 0.760D-01 0.924D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=4.12D-03 DE=-2.35D-04 OVMax= 1.11D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 9.89D-01 1.00D+00 E= -2555.42116402169 Delta-E= 0.000267930711 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42143195241 IErMin= 2 ErrMin= 9.45D-05 ErrMax= 3.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.80D-05 IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 Coeff-Com: 0.161D-02 0.777D+00 0.221D+00 Coeff-En: 0.000D+00 0.851D+00 0.149D+00 Coeff: 0.554D-03 0.825D+00 0.174D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.53D-03 DE= 2.68D-04 OVMax= 7.30D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 9.89D-01 1.00D+00 3.86D-01 E= -2555.42143999463 Delta-E= -0.000275972938 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42143999463 IErMin= 4 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-03 0.587D+00 0.957D-01 0.317D+00 Coeff: -0.253D-03 0.587D+00 0.957D-01 0.317D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=5.53D-04 DE=-2.76D-04 OVMax= 1.58D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 7.49D-07 CP: 9.89D-01 1.00D+00 2.34D-01 6.34D-01 E= -2555.42145574837 Delta-E= -0.000015753732 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42145574837 IErMin= 5 ErrMin= 4.26D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.276D+00 0.336D-01 0.192D+00 0.499D+00 Coeff: -0.226D-03 0.276D+00 0.336D-01 0.192D+00 0.499D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=7.47D-05 DE=-1.58D-05 OVMax= 1.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 9.89D-01 1.00D+00 2.29D-01 5.70D-01 6.10D-01 E= -2555.42145580010 Delta-E= -0.000000051730 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42145580010 IErMin= 6 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-09 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.120D+00 0.117D-01 0.938D-01 0.324D+00 0.450D+00 Coeff: -0.117D-03 0.120D+00 0.117D-01 0.938D-01 0.324D+00 0.450D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=1.39D-05 DE=-5.17D-08 OVMax= 3.06D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.67D-08 CP: 9.89D-01 1.00D+00 2.26D-01 5.69D-01 6.35D-01 CP: 8.32D-01 E= -2555.42145580543 Delta-E= -0.000000005339 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42145580543 IErMin= 7 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 6.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-04 0.448D-01 0.354D-02 0.380D-01 0.156D+00 0.347D+00 Coeff-Com: 0.411D+00 Coeff: -0.536D-04 0.448D-01 0.354D-02 0.380D-01 0.156D+00 0.347D+00 Coeff: 0.411D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=5.91D-06 DE=-5.34D-09 OVMax= 1.52D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 9.89D-01 1.00D+00 2.27D-01 5.79D-01 6.56D-01 CP: 7.88D-01 7.23D-01 E= -2555.42145580693 Delta-E= -0.000000001495 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42145580693 IErMin= 8 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.655D-02 0.136D-04 0.761D-02 0.476D-01 0.161D+00 Coeff-Com: 0.288D+00 0.489D+00 Coeff: -0.133D-04 0.655D-02 0.136D-04 0.761D-02 0.476D-01 0.161D+00 Coeff: 0.288D+00 0.489D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=3.30D-06 DE=-1.50D-09 OVMax= 6.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 9.89D-01 1.00D+00 2.27D-01 5.75D-01 6.51D-01 CP: 8.17D-01 7.66D-01 6.65D-01 E= -2555.42145580769 Delta-E= -0.000000000764 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42145580769 IErMin= 9 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-05 0.140D-02-0.217D-03 0.257D-02 0.226D-01 0.906D-01 Coeff-Com: 0.178D+00 0.368D+00 0.337D+00 Coeff: -0.600D-05 0.140D-02-0.217D-03 0.257D-02 0.226D-01 0.906D-01 Coeff: 0.178D+00 0.368D+00 0.337D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.52D-09 MaxDP=7.45D-07 DE=-7.64D-10 OVMax= 2.23D-06 SCF Done: E(RB97D) = -2555.42145581 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0045 KE= 2.544068168457D+03 PE=-2.180987533215D+04 EE= 8.789033049571D+03 Leave Link 502 at Tue Oct 8 21:46:06 2013, MaxMem= 2147483648 cpu: 8221.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125507 LenP2D= 260160. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 21:46:12 2013, MaxMem= 2147483648 cpu: 46.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 21:46:12 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 21:57:04 2013, MaxMem= 2147483648 cpu: 5208.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91965979D-01-2.25614590D-01 1.13121970D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000012271 -0.000059767 -0.000002104 2 15 -0.000079126 0.000257079 0.000005496 3 6 0.000146897 0.000016557 0.000024253 4 6 -0.000037855 -0.000020643 -0.000036440 5 6 -0.000014069 0.000042629 0.000007892 6 1 -0.000011802 0.000006789 0.000005784 7 6 0.000015834 -0.000009299 -0.000001569 8 1 0.000000344 -0.000011488 0.000003971 9 6 0.000016786 -0.000028491 -0.000047190 10 1 0.000002625 -0.000010455 -0.000005182 11 6 -0.000104889 -0.000029430 0.000016931 12 6 -0.000026136 -0.000073938 0.000017674 13 1 0.000068976 -0.000020416 -0.000001923 14 6 -0.000024861 0.000004355 -0.000075959 15 1 -0.000001121 0.000001256 0.000005383 16 1 -0.000002089 -0.000006480 0.000005660 17 1 0.000017875 -0.000006141 0.000015985 18 6 0.000036477 0.000002308 0.000018580 19 1 -0.000000120 0.000002475 -0.000005217 20 1 0.000009538 -0.000024447 -0.000006967 21 1 -0.000004591 -0.000005893 0.000014897 22 6 0.000040927 0.000027811 -0.000049272 23 1 -0.000015257 0.000003627 0.000034310 24 6 0.000027385 -0.000024887 0.000052161 25 1 -0.000017441 0.000001117 -0.000011063 26 1 0.000007104 0.000002891 0.000005832 27 1 0.000044730 -0.000034492 -0.000039031 28 6 0.000015467 0.000000448 -0.000002242 29 1 0.000000696 -0.000010306 0.000014434 30 1 0.000001372 0.000018826 0.000012116 31 1 -0.000015847 -0.000007868 -0.000008111 32 6 -0.000055512 -0.000077649 -0.000057743 33 6 -0.000034151 0.000015636 -0.000085165 34 6 -0.000017805 0.000003730 -0.000029894 35 1 -0.000003838 -0.000000749 0.000004405 36 6 0.000003133 0.000014582 0.000032280 37 1 0.000001871 -0.000004461 -0.000003547 38 6 -0.000034608 -0.000043435 0.000058707 39 1 -0.000006817 0.000005678 -0.000002882 40 6 0.000100857 0.000028210 -0.000057312 41 6 0.000021682 -0.000030074 0.000044010 42 1 -0.000001136 0.000024099 -0.000029744 43 6 -0.000030266 -0.000028524 0.000007407 44 1 -0.000022010 0.000031304 -0.000021661 45 1 0.000013056 0.000008597 -0.000022501 46 1 0.000037878 -0.000012521 0.000025005 47 6 -0.000047066 -0.000005155 0.000016485 48 1 -0.000014351 0.000021971 0.000017260 49 1 0.000006682 0.000000532 0.000011541 50 1 0.000027881 0.000004742 -0.000023472 51 6 -0.000039257 0.000009883 0.000051601 52 1 -0.000009398 -0.000009708 0.000041077 53 6 0.000019660 -0.000037497 0.000028187 54 1 0.000021981 0.000011199 -0.000017653 55 1 -0.000006607 -0.000013963 -0.000016279 56 1 -0.000019905 0.000012556 -0.000004718 57 6 0.000014846 -0.000004622 0.000025429 58 1 0.000020410 -0.000013164 -0.000012310 59 1 -0.000015293 -0.000013473 -0.000005389 60 1 -0.000004603 0.000005264 -0.000012963 61 15 0.000050884 0.000054576 0.000029785 62 6 0.000067021 -0.000107258 0.000002507 63 6 -0.000003556 0.000037257 0.000026448 64 6 -0.000013631 0.000017146 -0.000030520 65 1 -0.000003097 -0.000011834 0.000001073 66 6 0.000003724 0.000000239 -0.000005545 67 1 -0.000014377 0.000002040 -0.000000577 68 6 -0.000008772 0.000017994 -0.000041944 69 1 0.000001494 0.000018904 -0.000000050 70 6 0.000017097 -0.000003649 0.000067711 71 6 0.000005725 0.000019845 -0.000068660 72 1 0.000040398 -0.000000598 0.000050773 73 6 -0.000070552 0.000033731 0.000000099 74 1 0.000017604 0.000000083 0.000017236 75 1 -0.000006417 -0.000007105 -0.000006062 76 1 0.000006867 0.000030000 -0.000027924 77 6 -0.000001159 0.000021157 0.000032532 78 1 -0.000011715 0.000010349 -0.000000565 79 1 0.000003793 -0.000012558 -0.000010934 80 1 0.000007050 0.000000560 0.000014455 81 6 0.000037955 0.000058989 -0.000049562 82 1 -0.000055047 -0.000009056 -0.000006071 83 6 -0.000043852 -0.000035638 0.000044162 84 1 0.000030117 -0.000022550 -0.000008066 85 1 -0.000017518 0.000004899 -0.000014465 86 1 0.000000499 0.000002569 0.000016979 87 6 -0.000013396 -0.000009768 -0.000028676 88 1 0.000000515 -0.000000440 0.000020139 89 1 -0.000017271 0.000024912 0.000000836 90 1 -0.000012935 -0.000010778 -0.000003041 91 6 0.000001230 -0.000124784 0.000054274 92 6 0.000068884 -0.000032104 -0.000025522 93 6 -0.000051661 0.000024861 0.000006830 94 1 -0.000015998 -0.000011882 -0.000014637 95 6 0.000009997 0.000010971 0.000005846 96 1 -0.000004105 0.000005792 -0.000004407 97 6 -0.000006718 -0.000017334 0.000030465 98 1 -0.000000147 0.000004114 0.000003561 99 6 -0.000055672 0.000007721 -0.000046876 100 6 -0.000007744 -0.000018883 0.000038879 101 1 0.000013748 -0.000036250 -0.000007578 102 6 0.000030667 0.000035898 -0.000026805 103 1 -0.000002752 -0.000011271 -0.000000966 104 1 0.000002039 -0.000001301 -0.000004183 105 1 0.000015331 0.000005843 -0.000012508 106 6 -0.000010022 0.000035948 0.000058149 107 1 -0.000013873 0.000001970 0.000009642 108 1 -0.000023294 0.000033339 -0.000036863 109 1 0.000058641 -0.000013247 -0.000007592 110 6 0.000008187 -0.000011492 0.000049720 111 1 0.000036454 -0.000011491 -0.000000903 112 6 -0.000037760 0.000016074 -0.000015788 113 1 0.000018807 0.000009421 -0.000001964 114 1 -0.000011825 0.000040972 0.000011122 115 1 -0.000025881 -0.000012662 0.000006476 116 6 -0.000003448 0.000004467 -0.000017956 117 1 -0.000022894 0.000007936 -0.000022975 118 1 -0.000007971 0.000018279 0.000025547 119 1 0.000002913 0.000008366 -0.000004313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257079 RMS 0.000032371 Leave Link 716 at Tue Oct 8 21:57:04 2013, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329511 RMS 0.000043766 Search for a local minimum. Step number 27 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43766D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 27 DE= -6.70D-06 DEPred=-1.06D-05 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4090D-02 9.2742D-02 Trust test= 6.32D-01 RLast= 3.09D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00148 0.00184 0.00223 0.00229 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00231 0.00231 0.00234 0.00234 Eigenvalues --- 0.00244 0.00282 0.00385 0.00402 0.00421 Eigenvalues --- 0.00631 0.00655 0.00747 0.00863 0.01015 Eigenvalues --- 0.01100 0.01145 0.01184 0.01205 0.01223 Eigenvalues --- 0.01229 0.01256 0.01348 0.01526 0.01625 Eigenvalues --- 0.01700 0.01747 0.01835 0.01884 0.01935 Eigenvalues --- 0.02032 0.02043 0.02045 0.02048 0.02053 Eigenvalues --- 0.02057 0.02059 0.02064 0.02083 0.02084 Eigenvalues --- 0.02090 0.02095 0.02105 0.02118 0.02124 Eigenvalues --- 0.02128 0.02190 0.02378 0.02789 0.03062 Eigenvalues --- 0.03227 0.03469 0.03539 0.03614 0.03650 Eigenvalues --- 0.03727 0.03836 0.03921 0.03959 0.04133 Eigenvalues --- 0.04469 0.04758 0.04826 0.04841 0.04868 Eigenvalues --- 0.04877 0.04915 0.04977 0.05049 0.05267 Eigenvalues --- 0.05329 0.05346 0.05360 0.05369 0.05380 Eigenvalues --- 0.05391 0.05403 0.05409 0.05416 0.05431 Eigenvalues --- 0.05442 0.05444 0.05475 0.05480 0.05483 Eigenvalues --- 0.05495 0.05501 0.05526 0.05542 0.05549 Eigenvalues --- 0.05554 0.05560 0.05564 0.05571 0.05572 Eigenvalues --- 0.05576 0.05577 0.05578 0.05590 0.05595 Eigenvalues --- 0.05602 0.05609 0.05630 0.05637 0.05664 Eigenvalues --- 0.05722 0.05760 0.05923 0.05982 0.07284 Eigenvalues --- 0.07802 0.08297 0.10486 0.10832 0.13452 Eigenvalues --- 0.14820 0.14986 0.15631 0.15849 0.15988 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16019 0.16035 0.16057 0.16066 0.16088 Eigenvalues --- 0.16100 0.16130 0.16142 0.16160 0.16285 Eigenvalues --- 0.16448 0.16508 0.16816 0.16951 0.17077 Eigenvalues --- 0.17271 0.17546 0.17714 0.17908 0.18275 Eigenvalues --- 0.18426 0.18587 0.18644 0.18733 0.18984 Eigenvalues --- 0.19453 0.20178 0.21149 0.21205 0.21885 Eigenvalues --- 0.22020 0.22115 0.22143 0.22319 0.22475 Eigenvalues --- 0.22887 0.23383 0.23468 0.23492 0.23512 Eigenvalues --- 0.24090 0.24625 0.24700 0.24873 0.24929 Eigenvalues --- 0.24950 0.24972 0.25012 0.25594 0.25880 Eigenvalues --- 0.26631 0.27783 0.27877 0.27955 0.27983 Eigenvalues --- 0.28044 0.28055 0.28085 0.28086 0.28123 Eigenvalues --- 0.28134 0.28174 0.28190 0.28234 0.28275 Eigenvalues --- 0.28330 0.28443 0.28720 0.28923 0.29417 Eigenvalues --- 0.29472 0.29661 0.29684 0.29931 0.30362 Eigenvalues --- 0.30951 0.31176 0.31776 0.33185 0.33289 Eigenvalues --- 0.33312 0.33340 0.33351 0.33357 0.33364 Eigenvalues --- 0.33367 0.33384 0.33389 0.33398 0.33399 Eigenvalues --- 0.33403 0.33408 0.33409 0.33413 0.33417 Eigenvalues --- 0.33420 0.33421 0.33427 0.33430 0.33434 Eigenvalues --- 0.33438 0.33441 0.33442 0.33448 0.33455 Eigenvalues --- 0.33466 0.33470 0.33480 0.33496 0.33497 Eigenvalues --- 0.33503 0.33504 0.33512 0.33522 0.33541 Eigenvalues --- 0.33555 0.33596 0.33642 0.33664 0.33706 Eigenvalues --- 0.33735 0.33742 0.33804 0.33836 0.33893 Eigenvalues --- 0.33912 0.33948 0.34035 0.34166 0.34301 Eigenvalues --- 0.34495 0.34540 0.34552 0.34559 0.34565 Eigenvalues --- 0.34598 0.34608 0.34637 0.34650 0.34659 Eigenvalues --- 0.34664 0.34726 0.34810 0.34877 0.35301 Eigenvalues --- 0.35840 0.38004 0.38386 0.38725 0.39251 Eigenvalues --- 0.39394 0.40094 0.41001 0.42003 0.42312 Eigenvalues --- 0.42371 0.42430 0.43012 0.44355 0.44424 Eigenvalues --- 0.44476 0.44545 0.44595 0.44685 0.44852 Eigenvalues --- 0.45715 0.45750 0.45782 0.45906 0.49651 Eigenvalues --- 0.52524 0.54306 0.71328 0.94220 1.15824 Eigenvalues --- 2.51394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.07591399D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.38D-05 SmlDif= 1.00D-05 RMS Error= 0.9355962374D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.63844 0.14838 0.17332 0.00561 0.03425 Iteration 1 RMS(Cart)= 0.00455216 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 1.76D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90510 0.00000 -0.00043 0.00132 0.00089 4.90599 R2 4.64098 0.00002 -0.00013 0.00056 0.00043 4.64141 R3 3.55290 0.00016 -0.00021 0.00103 0.00081 3.55371 R4 3.53888 0.00005 -0.00011 0.00052 0.00041 3.53929 R5 2.69368 -0.00009 0.00001 -0.00019 -0.00017 2.69351 R6 2.68744 0.00006 0.00003 0.00003 0.00006 2.68749 R7 2.64655 -0.00004 -0.00002 0.00003 0.00001 2.64656 R8 2.88247 -0.00011 -0.00008 -0.00006 -0.00014 2.88233 R9 2.05512 0.00001 0.00002 0.00000 0.00002 2.05514 R10 2.63301 0.00001 0.00003 -0.00001 0.00002 2.63302 R11 2.05814 0.00000 0.00000 0.00003 0.00003 2.05817 R12 2.62857 0.00002 0.00000 0.00007 0.00007 2.62864 R13 2.05758 0.00001 0.00002 0.00000 0.00002 2.05760 R14 2.65087 0.00004 -0.00001 0.00013 0.00012 2.65099 R15 2.88323 -0.00005 -0.00004 -0.00002 -0.00007 2.88317 R16 2.07163 -0.00006 0.00000 -0.00002 -0.00002 2.07160 R17 2.91429 0.00005 0.00000 0.00013 0.00013 2.91442 R18 2.90690 0.00002 -0.00009 0.00030 0.00020 2.90710 R19 2.07625 0.00000 0.00000 0.00005 0.00005 2.07630 R20 2.07571 0.00000 -0.00003 0.00013 0.00010 2.07581 R21 2.07631 -0.00002 0.00000 0.00003 0.00003 2.07634 R22 2.07422 -0.00001 -0.00002 0.00009 0.00007 2.07429 R23 2.07573 -0.00002 -0.00002 0.00005 0.00004 2.07577 R24 2.07603 -0.00001 0.00000 0.00004 0.00004 2.07607 R25 2.05926 0.00001 -0.00002 0.00008 0.00005 2.05931 R26 2.91158 0.00005 0.00000 0.00010 0.00011 2.91168 R27 2.91514 -0.00002 -0.00004 0.00008 0.00004 2.91518 R28 2.07686 -0.00002 -0.00001 0.00003 0.00003 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-0.00001 -0.00030 0.00115 0.00085 0.97931 D231 3.11174 -0.00001 -0.00024 0.00087 0.00063 3.11237 D232 1.02290 -0.00001 -0.00021 0.00076 0.00055 1.02345 D233 -1.07903 -0.00001 -0.00025 0.00105 0.00080 -1.07823 D234 1.07913 0.00002 -0.00025 0.00125 0.00100 1.08013 D235 -1.00971 0.00002 -0.00022 0.00114 0.00092 -1.00879 D236 -3.11164 0.00003 -0.00026 0.00143 0.00117 -3.11047 D237 2.99568 -0.00006 -0.00034 -0.00106 -0.00139 2.99429 D238 -0.13339 -0.00004 -0.00058 -0.00005 -0.00064 -0.13403 D239 -0.05616 0.00001 0.00026 -0.00039 -0.00013 -0.05629 D240 3.09796 0.00003 0.00002 0.00061 0.00063 3.09858 D241 -2.98686 0.00006 0.00020 0.00077 0.00097 -2.98589 D242 0.14638 0.00004 0.00054 -0.00050 0.00004 0.14642 D243 0.06588 -0.00003 -0.00041 0.00010 -0.00032 0.06556 D244 -3.08408 -0.00005 -0.00007 -0.00118 -0.00125 -3.08532 D245 -3.12350 0.00001 0.00002 0.00022 0.00024 -3.12325 D246 0.00890 0.00002 -0.00002 0.00050 0.00048 0.00938 D247 0.00659 -0.00001 0.00025 -0.00070 -0.00045 0.00613 D248 3.13899 0.00000 0.00020 -0.00042 -0.00022 3.13877 D249 -0.04711 -0.00005 -0.00069 -0.00275 -0.00344 -0.05055 D250 2.03485 -0.00008 -0.00058 -0.00330 -0.00388 2.03096 D251 -2.10818 -0.00006 -0.00058 -0.00292 -0.00350 -2.11168 D252 3.10677 -0.00003 -0.00093 -0.00176 -0.00270 3.10407 D253 -1.09446 -0.00005 -0.00082 -0.00232 -0.00314 -1.09760 D254 1.04570 -0.00004 -0.00082 -0.00194 -0.00276 1.04294 D255 -3.12616 -0.00001 0.00009 -0.00033 -0.00024 -3.12640 D256 0.02861 -0.00002 -0.00007 -0.00030 -0.00037 0.02824 D257 0.00615 0.00000 0.00005 -0.00005 0.00000 0.00615 D258 -3.12226 -0.00001 -0.00012 -0.00001 -0.00013 -3.12239 D259 3.11737 0.00002 -0.00005 0.00060 0.00055 3.11791 D260 -0.01848 -0.00001 -0.00008 -0.00002 -0.00010 -0.01859 D261 -0.01104 0.00001 -0.00021 0.00063 0.00042 -0.01063 D262 3.13629 -0.00002 -0.00025 0.00002 -0.00023 3.13606 D263 -0.02861 0.00003 0.00033 0.00011 0.00044 -0.02817 D264 3.12077 0.00005 0.00000 0.00130 0.00130 3.12207 D265 3.11867 0.00001 0.00029 -0.00050 -0.00020 3.11847 D266 -0.01514 0.00002 -0.00003 0.00070 0.00066 -0.01447 D267 0.16437 0.00001 -0.00028 0.00014 -0.00013 0.16424 D268 -1.91109 0.00000 -0.00052 0.00053 0.00000 -1.91109 D269 2.21415 0.00004 -0.00022 0.00042 0.00020 2.21435 D270 -2.98543 -0.00001 0.00006 -0.00111 -0.00105 -2.98647 D271 1.22230 -0.00002 -0.00018 -0.00073 -0.00091 1.22139 D272 -0.93564 0.00002 0.00012 -0.00083 -0.00071 -0.93636 D273 -1.00666 0.00002 -0.00063 0.00210 0.00147 -1.00519 D274 -3.10862 0.00003 -0.00061 0.00213 0.00152 -3.10710 D275 1.09673 0.00002 -0.00060 0.00201 0.00141 1.09815 D276 1.08194 -0.00001 -0.00063 0.00176 0.00114 1.08308 D277 -1.02002 -0.00001 -0.00061 0.00180 0.00118 -1.01883 D278 -3.09785 -0.00001 -0.00059 0.00167 0.00108 -3.09677 D279 3.12492 -0.00001 -0.00052 0.00146 0.00094 3.12585 D280 1.02296 0.00000 -0.00051 0.00149 0.00098 1.02394 D281 -1.05487 -0.00001 -0.00049 0.00137 0.00088 -1.05400 D282 -3.13409 -0.00001 -0.00083 -0.00016 -0.00100 -3.13508 D283 1.06273 -0.00002 -0.00093 0.00003 -0.00090 1.06183 D284 -1.05456 -0.00001 -0.00087 -0.00007 -0.00094 -1.05551 D285 1.07457 0.00000 -0.00069 -0.00031 -0.00100 1.07357 D286 -1.01180 -0.00001 -0.00078 -0.00012 -0.00091 -1.01270 D287 -3.12909 0.00000 -0.00072 -0.00022 -0.00095 -3.13004 D288 -0.97529 0.00001 -0.00086 0.00024 -0.00062 -0.97591 D289 -3.06165 0.00000 -0.00096 0.00043 -0.00053 -3.06219 D290 1.10424 0.00001 -0.00090 0.00033 -0.00057 1.10366 D291 -1.09793 0.00001 -0.00014 0.00064 0.00051 -1.09743 D292 3.10739 0.00001 -0.00001 0.00034 0.00033 3.10772 D293 1.00374 0.00000 -0.00011 0.00051 0.00040 1.00414 D294 3.11609 0.00001 -0.00029 0.00079 0.00050 3.11659 D295 1.03823 0.00001 -0.00016 0.00048 0.00032 1.03855 D296 -1.06542 0.00000 -0.00026 0.00065 0.00039 -1.06503 D297 1.07895 0.00000 -0.00042 0.00081 0.00039 1.07934 D298 -0.99891 0.00000 -0.00029 0.00050 0.00021 -0.99870 D299 -3.10256 -0.00001 -0.00039 0.00067 0.00028 -3.10227 D300 -0.90863 -0.00002 0.00004 0.00013 0.00017 -0.90845 D301 -3.00619 -0.00003 0.00002 0.00011 0.00013 -3.00606 D302 1.20115 -0.00003 0.00005 0.00007 0.00013 1.20128 D303 1.15121 0.00001 0.00006 0.00044 0.00050 1.15171 D304 -0.94635 0.00000 0.00003 0.00042 0.00045 -0.94589 D305 -3.02219 0.00000 0.00006 0.00039 0.00045 -3.02174 D306 -3.07782 0.00003 0.00024 0.00021 0.00045 -3.07738 D307 1.10780 0.00002 0.00022 0.00019 0.00040 1.10820 D308 -0.96805 0.00003 0.00025 0.00015 0.00040 -0.96765 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017599 0.001800 NO RMS Displacement 0.004552 0.001200 NO Predicted change in Energy=-2.856188D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 21:57:06 2013, MaxMem= 2147483648 cpu: 12.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.44D-04 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 50 0 0.105656 -0.559414 -1.487391 2 15 0 1.867528 0.365061 0.180265 3 6 0 3.203012 0.459697 -1.140329 4 6 0 3.600217 1.754945 -1.583229 5 6 0 4.632045 1.874160 -2.522655 6 1 0 4.939061 2.861372 -2.860121 7 6 0 5.285662 0.750165 -3.023460 8 1 0 6.099441 0.862012 -3.738634 9 6 0 4.882033 -0.515529 -2.611108 10 1 0 5.378962 -1.396259 -3.014767 11 6 0 3.835996 -0.687956 -1.692387 12 6 0 2.898888 3.016393 -1.089967 13 1 0 2.521895 2.805940 -0.082327 14 6 0 1.668277 3.316572 -1.969743 15 1 0 1.971570 3.477956 -3.013379 16 1 0 1.149026 4.216343 -1.612764 17 1 0 0.955225 2.480955 -1.946223 18 6 0 3.804810 4.255427 -0.986581 19 1 0 4.714743 4.034305 -0.413870 20 1 0 3.260548 5.063811 -0.479740 21 1 0 4.102387 4.630059 -1.975540 22 6 0 3.443579 -2.123667 -1.356943 23 1 0 2.558389 -2.099651 -0.721809 24 6 0 4.550783 -2.840132 -0.560179 25 1 0 5.475937 -2.893073 -1.151095 26 1 0 4.239367 -3.865192 -0.316641 27 1 0 4.760397 -2.311987 0.375772 28 6 0 3.067817 -2.923507 -2.621385 29 1 0 2.273017 -2.418012 -3.185998 30 1 0 2.711895 -3.923939 -2.337904 31 1 0 3.932242 -3.047871 -3.286367 32 6 0 2.644277 -0.799178 1.424854 33 6 0 2.131530 -2.070443 1.804642 34 6 0 2.825854 -2.838650 2.749792 35 1 0 2.431181 -3.810082 3.038062 36 6 0 4.014275 -2.391394 3.319678 37 1 0 4.546829 -3.011489 4.039148 38 6 0 4.505412 -1.139213 2.966303 39 1 0 5.427661 -0.774931 3.415466 40 6 0 3.834353 -0.321399 2.047387 41 6 0 0.827911 -2.631768 1.260367 42 1 0 0.666662 -2.175013 0.271204 43 6 0 -0.352947 -2.211330 2.148836 44 1 0 -0.218643 -2.621699 3.159142 45 1 0 -1.298558 -2.589782 1.742728 46 1 0 -0.427118 -1.120466 2.223678 47 6 0 0.823848 -4.152166 1.023450 48 1 0 1.696059 -4.465202 0.435916 49 1 0 -0.086983 -4.432091 0.477874 50 1 0 0.825737 -4.709801 1.969316 51 6 0 4.444352 1.053879 1.777524 52 1 0 3.756684 1.616687 1.141234 53 6 0 5.785736 0.939135 1.028373 54 1 0 6.518149 0.386264 1.633464 55 1 0 6.193560 1.939441 0.827590 56 1 0 5.656789 0.420139 0.072459 57 6 0 4.598530 1.870385 3.076639 58 1 0 3.635220 1.965934 3.594464 59 1 0 4.970984 2.877119 2.841594 60 1 0 5.312042 1.398862 3.765683 61 15 0 -1.880775 0.178312 -0.245450 62 6 0 -3.439857 -0.313827 -1.098621 63 6 0 -4.355889 0.703050 -1.486370 64 6 0 -5.558549 0.341929 -2.104638 65 1 0 -6.263012 1.122334 -2.387064 66 6 0 -5.858356 -0.991253 -2.374646 67 1 0 -6.794211 -1.255625 -2.864866 68 6 0 -4.951025 -1.983844 -2.015858 69 1 0 -5.184800 -3.024717 -2.231105 70 6 0 -3.746211 -1.678886 -1.366735 71 6 0 -4.089752 2.181934 -1.241517 72 1 0 -3.047109 2.274889 -0.921019 73 6 0 -4.981830 2.729489 -0.111325 74 1 0 -6.042599 2.643958 -0.386500 75 1 0 -4.756975 3.789342 0.069336 76 1 0 -4.817002 2.178048 0.820430 77 6 0 -4.235390 3.024003 -2.522870 78 1 0 -3.596212 2.632373 -3.324752 79 1 0 -3.944073 4.063546 -2.318549 80 1 0 -5.272790 3.031902 -2.883097 81 6 0 -2.843896 -2.851291 -0.988264 82 1 0 -2.039376 -2.464817 -0.353740 83 6 0 -3.581329 -3.934087 -0.173847 84 1 0 -4.054591 -3.507309 0.717568 85 1 0 -2.867740 -4.705553 0.146497 86 1 0 -4.359367 -4.426029 -0.772092 87 6 0 -2.195762 -3.476246 -2.239517 88 1 0 -2.965486 -3.905927 -2.895171 89 1 0 -1.501417 -4.278288 -1.950482 90 1 0 -1.639538 -2.725175 -2.814969 91 6 0 -2.345639 1.013603 1.338031 92 6 0 -1.865897 2.320630 1.634704 93 6 0 -2.381082 2.988628 2.754308 94 1 0 -2.026240 3.994379 2.969970 95 6 0 -3.334264 2.405144 3.582185 96 1 0 -3.728637 2.951241 4.437763 97 6 0 -3.766123 1.109990 3.313308 98 1 0 -4.495094 0.636967 3.968166 99 6 0 -3.278847 0.389494 2.215472 100 6 0 -0.827639 3.074539 0.807011 101 1 0 -0.486004 2.426153 -0.006393 102 6 0 -1.420393 4.356417 0.183825 103 1 0 -2.289840 4.141326 -0.446807 104 1 0 -0.661562 4.856600 -0.432501 105 1 0 -1.734880 5.056939 0.969404 106 6 0 0.404001 3.433656 1.664132 107 1 0 1.133934 3.979799 1.053483 108 1 0 0.887360 2.529479 2.050242 109 1 0 0.120142 4.077081 2.507826 110 6 0 -3.801786 -1.030271 2.032029 111 1 0 -3.216060 -1.504654 1.241378 112 6 0 -5.284406 -1.028450 1.608779 113 1 0 -5.897627 -0.578045 2.401811 114 1 0 -5.636724 -2.056106 1.447203 115 1 0 -5.436893 -0.461823 0.685465 116 6 0 -3.615246 -1.883684 3.303958 117 1 0 -2.580249 -1.846936 3.660769 118 1 0 -3.874200 -2.929497 3.088502 119 1 0 -4.272096 -1.536943 4.112538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749521 0.0418099 0.0392718 Leave Link 202 at Tue Oct 8 21:57:06 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.7644353860 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3392666623 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.4251687237 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 21:57:06 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125523 LenP2D= 260178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 21:57:19 2013, MaxMem= 2147483648 cpu: 99.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 21:57:20 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000109 0.000242 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 21:57:30 2013, MaxMem= 2147483648 cpu: 84.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.42139128457 DIIS: error= 7.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42139128457 IErMin= 1 ErrMin= 7.36D-05 ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.437 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=7.14D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.07D-06 CP: 1.00D+00 E= -2555.42145758689 Delta-E= -0.000066302315 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42145758689 IErMin= 2 ErrMin= 8.88D-06 ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-02 0.991D+00 Coeff: 0.863D-02 0.991D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.64D-04 DE=-6.63D-05 OVMax= 5.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 1.00D+00 9.44D-01 E= -2555.42145620938 Delta-E= 0.000001377506 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42145758689 IErMin= 2 ErrMin= 8.88D-06 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.676D+00 0.326D+00 Coeff: -0.172D-02 0.676D+00 0.326D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.54D-04 DE= 1.38D-06 OVMax= 4.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 1.00D+00 9.75D-01 4.36D-01 E= -2555.42145791322 Delta-E= -0.000001703835 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42145791322 IErMin= 4 ErrMin= 7.53D-06 ErrMax= 7.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.410D+00 0.236D+00 0.355D+00 Coeff: -0.172D-02 0.410D+00 0.236D+00 0.355D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=6.99D-05 DE=-1.70D-06 OVMax= 2.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 9.78D-01 4.05D-01 4.07D-01 E= -2555.42145804385 Delta-E= -0.000000130634 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42145804385 IErMin= 5 ErrMin= 3.33D-06 ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-03 0.204D+00 0.127D+00 0.276D+00 0.394D+00 Coeff: -0.956D-03 0.204D+00 0.127D+00 0.276D+00 0.394D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=4.26D-05 DE=-1.31D-07 OVMax= 1.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 9.79D-01 4.00D-01 5.31D-01 3.48D-01 E= -2555.42145806204 Delta-E= -0.000000018194 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42145806204 IErMin= 6 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03 0.966D-01 0.644D-01 0.169D+00 0.343D+00 0.327D+00 Coeff: -0.472D-03 0.966D-01 0.644D-01 0.169D+00 0.343D+00 0.327D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=1.82D-05 DE=-1.82D-08 OVMax= 5.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 9.79D-01 4.03D-01 4.86D-01 5.33D-01 CP: 4.03D-01 E= -2555.42145807007 Delta-E= -0.000000008024 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42145807007 IErMin= 7 ErrMin= 4.17D-07 ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 6.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.267D-01 0.197D-01 0.630D-01 0.163D+00 0.236D+00 Coeff-Com: 0.492D+00 Coeff: -0.146D-03 0.267D-01 0.197D-01 0.630D-01 0.163D+00 0.236D+00 Coeff: 0.492D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.77D-06 DE=-8.02D-09 OVMax= 8.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 9.79D-01 4.07D-01 4.93D-01 5.10D-01 CP: 4.80D-01 5.78D-01 E= -2555.42145807044 Delta-E= -0.000000000371 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42145807044 IErMin= 8 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-04 0.600D-02 0.546D-02 0.228D-01 0.715D-01 0.127D+00 Coeff-Com: 0.360D+00 0.408D+00 Coeff: -0.435D-04 0.600D-02 0.546D-02 0.228D-01 0.715D-01 0.127D+00 Coeff: 0.360D+00 0.408D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=1.06D-06 DE=-3.71D-10 OVMax= 3.50D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.12D-09 CP: 1.00D+00 9.79D-01 4.06D-01 4.97D-01 5.16D-01 CP: 4.64D-01 6.48D-01 4.85D-01 E= -2555.42145807101 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 7.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42145807101 IErMin= 9 ErrMin= 7.70D-08 ErrMax= 7.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.120D-02 0.162D-02 0.918D-02 0.330D-01 0.652D-01 Coeff-Com: 0.208D+00 0.307D+00 0.375D+00 Coeff: -0.148D-04 0.120D-02 0.162D-02 0.918D-02 0.330D-01 0.652D-01 Coeff: 0.208D+00 0.307D+00 0.375D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=4.19D-07 DE=-5.73D-10 OVMax= 1.34D-06 SCF Done: E(RB97D) = -2555.42145807 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0045 KE= 2.544063226850D+03 PE=-2.181001668473D+04 EE= 8.789106831084D+03 Leave Link 502 at Tue Oct 8 22:12:06 2013, MaxMem= 2147483648 cpu: 6991.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125523 LenP2D= 260178. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 22:12:12 2013, MaxMem= 2147483648 cpu: 46.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 22:12:12 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 22:23:01 2013, MaxMem= 2147483648 cpu: 5187.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.92000551D-01-2.26529903D-01 1.12983351D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000000574 0.000040858 0.000061440 2 15 0.000015544 0.000103324 0.000017038 3 6 0.000052646 -0.000038882 -0.000046791 4 6 -0.000065049 0.000014858 0.000030864 5 6 -0.000015534 0.000013951 0.000015751 6 1 -0.000016787 -0.000003021 0.000001736 7 6 0.000012095 -0.000023603 -0.000005623 8 1 -0.000009540 -0.000011411 -0.000003792 9 6 0.000002682 0.000010487 -0.000014950 10 1 -0.000005965 -0.000006321 -0.000001078 11 6 -0.000050984 0.000009198 -0.000041532 12 6 -0.000011867 0.000023071 0.000053668 13 1 0.000031351 -0.000043401 -0.000002879 14 6 -0.000009250 0.000031748 -0.000023263 15 1 -0.000018681 -0.000007674 -0.000001328 16 1 0.000038440 -0.000039118 -0.000012421 17 1 0.000007454 0.000025123 0.000020254 18 6 0.000028578 0.000001004 -0.000015165 19 1 -0.000005480 0.000005054 -0.000033813 20 1 0.000021277 -0.000031446 -0.000008820 21 1 -0.000015668 -0.000014023 0.000009886 22 6 -0.000036000 0.000013147 -0.000038233 23 1 0.000001013 0.000030582 0.000032856 24 6 0.000000258 -0.000032345 0.000019740 25 1 -0.000042854 0.000002864 -0.000000209 26 1 0.000006698 0.000011491 0.000006435 27 1 -0.000000802 -0.000000396 -0.000011129 28 6 0.000015282 -0.000015263 -0.000015605 29 1 0.000006602 -0.000013632 0.000025413 30 1 0.000011137 0.000031951 0.000013543 31 1 -0.000015453 0.000002731 -0.000005039 32 6 -0.000047689 -0.000052546 -0.000063624 33 6 -0.000003708 0.000019471 -0.000045460 34 6 0.000006487 -0.000008178 -0.000008644 35 1 -0.000005163 0.000006778 0.000010938 36 6 0.000017432 0.000005537 0.000023160 37 1 -0.000003691 0.000004698 -0.000007690 38 6 -0.000018235 -0.000048499 0.000012387 39 1 -0.000000979 -0.000024693 -0.000029191 40 6 0.000030177 -0.000004829 -0.000035878 41 6 -0.000090338 -0.000054871 0.000026370 42 1 0.000036724 0.000001397 -0.000034445 43 6 0.000023243 -0.000037853 0.000028909 44 1 0.000008419 0.000019481 -0.000019642 45 1 0.000025008 0.000011772 0.000009534 46 1 0.000032159 -0.000086881 0.000008561 47 6 -0.000026360 0.000001522 0.000004165 48 1 -0.000030280 0.000016584 0.000010951 49 1 0.000005402 -0.000005035 0.000022180 50 1 0.000019418 0.000031162 -0.000017381 51 6 0.000013814 -0.000001318 0.000075048 52 1 -0.000014071 0.000030117 -0.000070772 53 6 0.000042648 -0.000038149 0.000015535 54 1 -0.000004227 0.000015352 -0.000025639 55 1 -0.000006904 -0.000021592 -0.000006415 56 1 -0.000028712 -0.000000486 0.000077036 57 6 0.000021555 0.000029828 0.000025817 58 1 0.000033117 -0.000020694 0.000007441 59 1 -0.000018711 -0.000036391 -0.000014677 60 1 -0.000000883 0.000052419 -0.000009007 61 15 0.000113596 0.000055715 -0.000003417 62 6 0.000034557 -0.000106241 -0.000010777 63 6 0.000002278 0.000009804 0.000018896 64 6 0.000003159 -0.000003678 -0.000007715 65 1 0.000006029 0.000000836 0.000002119 66 6 0.000013121 0.000005046 -0.000022850 67 1 -0.000006830 0.000001204 0.000009587 68 6 0.000004891 0.000025695 -0.000004999 69 1 0.000003316 0.000028678 -0.000004585 70 6 -0.000008804 0.000021263 -0.000017915 71 6 -0.000022626 0.000023903 -0.000026142 72 1 -0.000012385 -0.000045022 -0.000061552 73 6 -0.000012291 0.000025698 0.000026338 74 1 0.000024388 -0.000008820 0.000032507 75 1 -0.000000438 -0.000025300 -0.000018887 76 1 0.000007367 0.000011462 -0.000008094 77 6 0.000004865 0.000015403 0.000003134 78 1 -0.000027426 0.000010325 0.000005916 79 1 0.000000409 -0.000026286 -0.000019261 80 1 0.000016487 -0.000014765 0.000031282 81 6 0.000012647 0.000016095 -0.000019624 82 1 -0.000026659 0.000013996 0.000028058 83 6 -0.000043218 -0.000042347 0.000006261 84 1 0.000044653 -0.000008346 -0.000012895 85 1 -0.000016015 0.000021210 -0.000022856 86 1 0.000006912 0.000003928 0.000054375 87 6 -0.000006570 -0.000001574 -0.000022621 88 1 -0.000011045 0.000001264 0.000021502 89 1 -0.000007547 0.000033856 -0.000012388 90 1 -0.000033737 -0.000036979 -0.000031475 91 6 0.000009199 -0.000017065 0.000002592 92 6 0.000013214 0.000018730 -0.000015695 93 6 -0.000004571 -0.000017689 0.000012266 94 1 -0.000015457 -0.000000371 -0.000023645 95 6 -0.000003547 -0.000003389 0.000001455 96 1 0.000006028 0.000004861 -0.000011805 97 6 0.000008654 0.000000172 0.000037270 98 1 0.000007542 -0.000003604 0.000014234 99 6 -0.000015158 0.000067475 -0.000074521 100 6 0.000033729 -0.000007783 0.000005244 101 1 0.000003874 -0.000024698 0.000010865 102 6 -0.000009653 0.000054931 -0.000029657 103 1 0.000027043 0.000042804 0.000095000 104 1 -0.000044699 -0.000016308 -0.000006338 105 1 0.000000197 -0.000022595 -0.000002691 106 6 0.000022904 -0.000005950 0.000017989 107 1 -0.000010160 -0.000016323 0.000005446 108 1 -0.000010037 0.000042351 -0.000016507 109 1 0.000070480 -0.000024613 -0.000001700 110 6 0.000002306 -0.000044796 0.000034089 111 1 -0.000034124 0.000002926 0.000045341 112 6 -0.000029006 0.000012024 -0.000038760 113 1 0.000031315 -0.000014203 -0.000002709 114 1 -0.000012710 0.000042726 0.000021657 115 1 -0.000032995 -0.000020882 0.000012076 116 6 -0.000010119 -0.000005020 0.000012792 117 1 -0.000028379 0.000012202 -0.000027434 118 1 -0.000002689 0.000032915 0.000015662 119 1 0.000017516 0.000010138 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113596 RMS 0.000027826 Leave Link 716 at Tue Oct 8 22:23:01 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335907 RMS 0.000043139 Search for a local minimum. Step number 28 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43139D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 27 28 DE= -2.26D-06 DEPred=-2.86D-06 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 1.4142D-01 5.4915D-02 Trust test= 7.92D-01 RLast= 1.83D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00171 0.00221 0.00229 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00231 0.00232 0.00234 0.00236 Eigenvalues --- 0.00249 0.00291 0.00389 0.00401 0.00491 Eigenvalues --- 0.00637 0.00727 0.00813 0.00864 0.01024 Eigenvalues --- 0.01099 0.01144 0.01180 0.01210 0.01223 Eigenvalues --- 0.01234 0.01254 0.01391 0.01512 0.01624 Eigenvalues --- 0.01720 0.01744 0.01847 0.01874 0.01935 Eigenvalues --- 0.02037 0.02038 0.02047 0.02048 0.02052 Eigenvalues --- 0.02057 0.02059 0.02066 0.02082 0.02084 Eigenvalues --- 0.02094 0.02096 0.02115 0.02117 0.02125 Eigenvalues --- 0.02133 0.02342 0.02568 0.02782 0.03161 Eigenvalues --- 0.03201 0.03425 0.03609 0.03644 0.03678 Eigenvalues --- 0.03724 0.03826 0.03885 0.03967 0.04135 Eigenvalues --- 0.04601 0.04780 0.04817 0.04861 0.04871 Eigenvalues --- 0.04884 0.04929 0.04976 0.05117 0.05287 Eigenvalues --- 0.05323 0.05343 0.05359 0.05367 0.05384 Eigenvalues --- 0.05392 0.05393 0.05411 0.05414 0.05431 Eigenvalues --- 0.05440 0.05448 0.05473 0.05480 0.05484 Eigenvalues --- 0.05492 0.05501 0.05526 0.05536 0.05546 Eigenvalues --- 0.05553 0.05558 0.05568 0.05571 0.05571 Eigenvalues --- 0.05575 0.05578 0.05583 0.05587 0.05595 Eigenvalues --- 0.05604 0.05610 0.05625 0.05645 0.05684 Eigenvalues --- 0.05728 0.05768 0.05904 0.06227 0.07271 Eigenvalues --- 0.07781 0.08358 0.10433 0.10884 0.13559 Eigenvalues --- 0.14148 0.15157 0.15466 0.15856 0.15988 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16010 0.16017 Eigenvalues --- 0.16023 0.16045 0.16065 0.16068 0.16100 Eigenvalues --- 0.16127 0.16131 0.16155 0.16201 0.16365 Eigenvalues --- 0.16443 0.16693 0.16804 0.16995 0.17082 Eigenvalues --- 0.17332 0.17522 0.17722 0.18045 0.18291 Eigenvalues --- 0.18389 0.18574 0.18690 0.18731 0.19033 Eigenvalues --- 0.19457 0.20229 0.20839 0.21223 0.21896 Eigenvalues --- 0.22115 0.22135 0.22175 0.22390 0.22504 Eigenvalues --- 0.22779 0.23420 0.23463 0.23500 0.23520 Eigenvalues --- 0.24377 0.24630 0.24825 0.24875 0.24940 Eigenvalues --- 0.24964 0.24993 0.25186 0.25597 0.25951 Eigenvalues --- 0.26898 0.27769 0.27859 0.27978 0.27985 Eigenvalues --- 0.28044 0.28058 0.28091 0.28108 0.28124 Eigenvalues --- 0.28143 0.28178 0.28204 0.28236 0.28317 Eigenvalues --- 0.28370 0.28465 0.28765 0.29051 0.29416 Eigenvalues --- 0.29604 0.29642 0.29755 0.29934 0.30429 Eigenvalues --- 0.31052 0.31448 0.32066 0.33184 0.33298 Eigenvalues --- 0.33316 0.33351 0.33353 0.33360 0.33366 Eigenvalues --- 0.33380 0.33387 0.33394 0.33398 0.33399 Eigenvalues --- 0.33404 0.33409 0.33412 0.33414 0.33418 Eigenvalues --- 0.33421 0.33424 0.33429 0.33430 0.33436 Eigenvalues --- 0.33439 0.33441 0.33445 0.33449 0.33457 Eigenvalues --- 0.33469 0.33472 0.33492 0.33496 0.33499 Eigenvalues --- 0.33502 0.33511 0.33514 0.33540 0.33555 Eigenvalues --- 0.33570 0.33607 0.33656 0.33706 0.33726 Eigenvalues --- 0.33736 0.33783 0.33843 0.33874 0.33905 Eigenvalues --- 0.33935 0.34034 0.34105 0.34207 0.34471 Eigenvalues --- 0.34538 0.34552 0.34559 0.34562 0.34575 Eigenvalues --- 0.34603 0.34612 0.34647 0.34649 0.34662 Eigenvalues --- 0.34705 0.34763 0.34821 0.34964 0.35492 Eigenvalues --- 0.37056 0.38101 0.38230 0.38747 0.39277 Eigenvalues --- 0.39412 0.40112 0.41384 0.42158 0.42326 Eigenvalues --- 0.42357 0.43021 0.43426 0.44385 0.44430 Eigenvalues --- 0.44484 0.44572 0.44616 0.44695 0.44886 Eigenvalues --- 0.45674 0.45753 0.45820 0.45955 0.48802 Eigenvalues --- 0.52006 0.54046 0.72856 0.96004 1.16275 Eigenvalues --- 2.55230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.89541748D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.07D-05 SmlDif= 1.00D-05 RMS Error= 0.8547987551D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.50239 0.39871 0.04226 0.05163 0.00501 Iteration 1 RMS(Cart)= 0.00448847 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.71D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90599 -0.00001 -0.00056 0.00067 0.00011 4.90610 R2 4.64141 -0.00005 -0.00025 0.00038 0.00013 4.64154 R3 3.55371 -0.00010 -0.00046 0.00064 0.00018 3.55389 R4 3.53929 0.00012 -0.00024 0.00067 0.00043 3.53972 R5 2.69351 -0.00003 0.00009 -0.00016 -0.00007 2.69344 R6 2.68749 -0.00013 -0.00002 -0.00012 -0.00014 2.68736 R7 2.64656 -0.00002 -0.00002 -0.00003 -0.00005 2.64652 R8 2.88233 -0.00004 0.00005 -0.00020 -0.00015 2.88217 R9 2.05514 -0.00001 -0.00001 -0.00002 -0.00003 2.05511 R10 2.63302 0.00004 -0.00001 0.00000 -0.00001 2.63302 R11 2.05817 -0.00001 -0.00002 -0.00001 -0.00003 2.05814 R12 2.62864 0.00000 -0.00004 0.00002 -0.00002 2.62862 R13 2.05760 0.00000 -0.00001 -0.00001 -0.00002 2.05758 R14 2.65099 -0.00001 -0.00007 0.00006 -0.00001 2.65099 R15 2.88317 -0.00006 0.00002 -0.00014 -0.00012 2.88305 R16 2.07160 -0.00002 0.00001 -0.00014 -0.00013 2.07148 R17 2.91442 0.00002 -0.00007 0.00010 0.00003 2.91445 R18 2.90710 -0.00004 -0.00013 0.00013 -0.00001 2.90710 R19 2.07630 -0.00002 -0.00003 -0.00003 -0.00005 2.07625 R20 2.07581 -0.00005 -0.00006 -0.00002 -0.00009 2.07573 R21 2.07634 -0.00003 -0.00002 -0.00006 -0.00008 2.07626 R22 2.07429 -0.00003 -0.00004 -0.00002 -0.00007 2.07422 R23 2.07577 -0.00003 -0.00003 -0.00005 -0.00008 2.07569 R24 2.07607 -0.00002 -0.00002 -0.00005 -0.00007 2.07600 R25 2.05931 0.00000 -0.00004 -0.00002 -0.00006 2.05925 R26 2.91168 0.00002 -0.00006 0.00011 0.00005 2.91174 R27 2.91518 -0.00002 -0.00003 -0.00001 -0.00004 2.91513 R28 2.07689 -0.00004 -0.00002 -0.00008 -0.00009 2.07679 R29 2.07615 -0.00002 -0.00002 -0.00005 -0.00007 2.07609 R30 2.06913 -0.00001 -0.00001 -0.00005 -0.00006 2.06907 R31 2.07528 -0.00003 -0.00002 -0.00005 -0.00007 2.07520 R32 2.07690 -0.00004 -0.00004 -0.00004 -0.00008 2.07681 R33 2.07431 -0.00001 0.00000 -0.00006 -0.00007 2.07424 R34 2.68797 0.00009 -0.00011 0.00021 0.00011 2.68808 R35 2.69384 0.00009 0.00003 0.00010 0.00013 2.69397 R36 2.64935 0.00001 0.00002 0.00000 0.00002 2.64937 R37 2.87260 -0.00004 0.00010 -0.00017 -0.00007 2.87252 R38 2.05498 -0.00001 0.00000 -0.00004 -0.00004 2.05494 R39 2.63015 -0.00002 -0.00005 -0.00001 -0.00006 2.63009 R40 2.05778 -0.00001 -0.00002 -0.00001 -0.00003 2.05775 R41 2.62804 -0.00006 0.00002 -0.00012 -0.00011 2.62794 R42 2.05711 -0.00003 -0.00002 -0.00003 -0.00005 2.05706 R43 2.64801 0.00003 -0.00008 0.00011 0.00002 2.64803 R44 2.88845 0.00007 0.00007 -0.00002 0.00005 2.88850 R45 2.08133 0.00004 -0.00002 -0.00001 -0.00002 2.08131 R46 2.90340 -0.00012 -0.00020 0.00011 -0.00008 2.90332 R47 2.90782 -0.00005 -0.00003 -0.00002 -0.00005 2.90777 R48 2.07626 -0.00003 -0.00003 -0.00005 -0.00008 2.07618 R49 2.07210 -0.00002 -0.00003 -0.00001 -0.00005 2.07205 R50 2.07103 -0.00008 -0.00007 -0.00001 -0.00008 2.07094 R51 2.07349 -0.00003 -0.00004 -0.00004 -0.00008 2.07341 R52 2.07494 -0.00002 -0.00002 -0.00006 -0.00007 2.07487 R53 2.07493 -0.00004 -0.00001 -0.00011 -0.00012 2.07481 R54 2.06534 0.00007 0.00006 -0.00006 0.00000 2.06535 R55 2.91147 0.00002 -0.00006 0.00009 0.00003 2.91150 R56 2.91420 0.00001 -0.00003 0.00001 -0.00002 2.91417 R57 2.07718 -0.00003 -0.00003 -0.00005 -0.00008 2.07710 R58 2.07633 -0.00002 -0.00002 -0.00005 -0.00007 2.07626 R59 2.06988 -0.00008 -0.00006 -0.00004 -0.00010 2.06978 R60 2.07461 -0.00004 -0.00004 -0.00003 -0.00008 2.07453 R61 2.07653 -0.00004 -0.00004 -0.00004 -0.00008 2.07645 R62 2.07545 -0.00004 -0.00001 -0.00008 -0.00009 2.07535 R63 3.48491 0.00011 -0.00002 0.00031 0.00029 3.48521 R64 3.49534 0.00007 -0.00003 0.00033 0.00030 3.49564 R65 2.68813 0.00000 -0.00005 0.00017 0.00012 2.68825 R66 2.69186 0.00002 -0.00003 0.00008 0.00005 2.69191 R67 2.64498 0.00000 -0.00004 0.00003 -0.00001 2.64497 R68 2.87703 -0.00008 0.00002 -0.00010 -0.00008 2.87695 R69 2.05717 0.00000 0.00000 -0.00004 -0.00004 2.05713 R70 2.63219 -0.00003 -0.00001 -0.00008 -0.00009 2.63211 R71 2.05801 -0.00001 -0.00002 0.00000 -0.00002 2.05799 R72 2.63019 -0.00002 -0.00001 -0.00007 -0.00008 2.63012 R73 2.05659 -0.00002 -0.00001 -0.00004 -0.00005 2.05654 R74 2.64962 0.00003 -0.00008 0.00010 0.00003 2.64965 R75 2.88575 0.00000 0.00005 -0.00011 -0.00006 2.88569 R76 2.06877 -0.00005 -0.00007 0.00002 -0.00005 2.06872 R77 2.91101 -0.00001 -0.00016 0.00022 0.00006 2.91107 R78 2.91052 -0.00003 -0.00001 -0.00005 -0.00006 2.91046 R79 2.07721 -0.00004 -0.00002 -0.00007 -0.00009 2.07712 R80 2.07568 -0.00004 -0.00004 -0.00003 -0.00007 2.07561 R81 2.06959 -0.00001 -0.00002 -0.00006 -0.00008 2.06952 R82 2.07435 -0.00003 -0.00003 -0.00004 -0.00007 2.07428 R83 2.07635 -0.00003 -0.00003 -0.00004 -0.00007 2.07627 R84 2.07528 -0.00004 -0.00004 -0.00003 -0.00007 2.07521 R85 2.06943 0.00003 0.00003 -0.00011 -0.00008 2.06935 R86 2.91504 0.00002 -0.00009 0.00016 0.00007 2.91511 R87 2.91305 -0.00002 0.00000 -0.00008 -0.00008 2.91297 R88 2.07073 -0.00005 -0.00003 -0.00008 -0.00012 2.07061 R89 2.07611 -0.00003 -0.00004 -0.00003 -0.00007 2.07604 R90 2.07461 -0.00005 -0.00005 -0.00003 -0.00008 2.07453 R91 2.07611 -0.00002 0.00000 -0.00007 -0.00008 2.07603 R92 2.07778 -0.00003 -0.00003 -0.00006 -0.00009 2.07769 R93 2.07409 -0.00005 -0.00006 -0.00002 -0.00008 2.07401 R94 2.69011 0.00008 -0.00006 0.00027 0.00021 2.69032 R95 2.69264 0.00011 -0.00001 0.00016 0.00015 2.69278 R96 2.64909 0.00000 -0.00007 0.00010 0.00003 2.64912 R97 2.88543 0.00007 -0.00006 0.00020 0.00014 2.88557 R98 2.05621 -0.00002 0.00000 -0.00007 -0.00006 2.05614 R99 2.62828 -0.00004 -0.00002 -0.00009 -0.00011 2.62817 R100 2.05778 -0.00001 -0.00002 0.00000 -0.00002 2.05775 R101 2.62952 -0.00005 -0.00004 -0.00009 -0.00012 2.62939 R102 2.05623 -0.00001 -0.00001 -0.00002 -0.00003 2.05620 R103 2.64683 0.00000 -0.00002 -0.00002 -0.00003 2.64680 R104 2.88011 -0.00001 0.00006 -0.00013 -0.00007 2.88004 R105 2.06901 0.00001 -0.00001 -0.00001 -0.00002 2.06899 R106 2.91712 0.00004 -0.00007 0.00016 0.00009 2.91721 R107 2.91567 0.00001 -0.00003 0.00005 0.00002 2.91569 R108 2.07000 -0.00009 -0.00004 -0.00010 -0.00014 2.06987 R109 2.07514 -0.00005 -0.00006 -0.00003 -0.00009 2.07506 R110 2.07592 -0.00001 -0.00003 -0.00002 -0.00005 2.07587 R111 2.07351 -0.00002 -0.00004 -0.00004 -0.00008 2.07343 R112 2.07031 -0.00005 -0.00005 -0.00004 -0.00009 2.07021 R113 2.07560 -0.00006 0.00000 -0.00014 -0.00014 2.07546 R114 2.06425 -0.00004 -0.00004 -0.00002 -0.00006 2.06419 R115 2.91368 0.00003 -0.00004 0.00009 0.00005 2.91373 R116 2.91589 -0.00002 0.00001 -0.00005 -0.00004 2.91584 R117 2.07681 -0.00004 -0.00003 -0.00005 -0.00008 2.07673 R118 2.07553 -0.00004 -0.00002 -0.00008 -0.00010 2.07543 R119 2.06735 -0.00004 -0.00003 -0.00007 -0.00010 2.06726 R120 2.06999 -0.00004 -0.00003 -0.00006 -0.00009 2.06990 R121 2.07630 -0.00003 -0.00002 -0.00006 -0.00009 2.07621 R122 2.07482 -0.00002 -0.00002 -0.00004 -0.00006 2.07476 A1 1.68817 -0.00023 0.00020 0.00001 0.00020 1.68837 A2 1.61959 0.00005 0.00006 -0.00002 0.00004 1.61963 A3 2.07940 -0.00002 0.00083 -0.00126 -0.00044 2.07896 A4 1.77564 -0.00011 -0.00001 -0.00018 -0.00019 1.77545 A5 2.05087 0.00006 0.00010 -0.00001 0.00009 2.05095 A6 2.15085 -0.00012 -0.00013 0.00004 -0.00010 2.15075 A7 2.08136 0.00007 0.00003 -0.00002 0.00000 2.08136 A8 2.08415 -0.00004 -0.00012 0.00016 0.00003 2.08419 A9 2.12108 0.00006 0.00018 -0.00015 0.00003 2.12111 A10 2.07749 -0.00002 -0.00006 0.00000 -0.00006 2.07744 A11 2.08680 -0.00002 -0.00004 0.00001 -0.00003 2.08677 A12 2.11536 -0.00001 0.00008 -0.00011 -0.00003 2.11533 A13 2.08095 0.00002 -0.00004 0.00009 0.00005 2.08101 A14 2.09865 0.00001 -0.00001 0.00003 0.00003 2.09867 A15 2.08443 0.00000 0.00000 -0.00002 -0.00001 2.08442 A16 2.10006 0.00000 0.00000 -0.00001 -0.00001 2.10005 A17 2.08710 0.00002 0.00004 -0.00004 -0.00001 2.08710 A18 2.12039 -0.00003 -0.00003 0.00003 0.00000 2.12039 A19 2.07564 0.00001 -0.00001 0.00002 0.00001 2.07565 A20 2.07935 0.00001 0.00003 -0.00002 0.00002 2.07936 A21 2.16464 -0.00010 -0.00021 0.00017 -0.00004 2.16460 A22 2.03917 0.00010 0.00017 -0.00015 0.00002 2.03919 A23 1.87194 -0.00002 -0.00011 -0.00010 -0.00022 1.87172 A24 1.92132 0.00003 0.00008 -0.00005 0.00003 1.92135 A25 2.00102 -0.00002 -0.00015 0.00019 0.00005 2.00106 A26 1.86221 0.00001 0.00006 0.00002 0.00008 1.86229 A27 1.87063 0.00002 0.00021 -0.00023 -0.00001 1.87062 A28 1.92993 -0.00002 -0.00007 0.00014 0.00007 1.92999 A29 1.92855 0.00001 0.00008 -0.00010 -0.00002 1.92853 A30 1.92968 0.00001 0.00002 -0.00004 -0.00002 1.92966 A31 1.93649 0.00001 0.00005 -0.00004 0.00001 1.93650 A32 1.89532 -0.00001 -0.00004 0.00003 0.00000 1.89531 A33 1.88723 -0.00001 -0.00005 0.00006 0.00002 1.88725 A34 1.88517 -0.00001 -0.00007 0.00010 0.00003 1.88520 A35 1.94012 -0.00001 -0.00004 0.00002 -0.00002 1.94010 A36 1.90918 -0.00001 0.00006 -0.00009 -0.00003 1.90915 A37 1.95375 0.00001 -0.00004 0.00010 0.00006 1.95381 A38 1.89468 0.00001 0.00003 -0.00005 -0.00002 1.89466 A39 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A40 1.87404 0.00000 0.00000 0.00000 0.00001 1.87404 A41 1.89265 -0.00001 -0.00018 0.00002 -0.00015 1.89250 A42 1.94597 0.00002 0.00006 -0.00004 0.00001 1.94599 A43 1.95017 -0.00003 -0.00007 0.00007 -0.00001 1.95017 A44 1.86771 -0.00002 0.00009 -0.00013 -0.00004 1.86767 A45 1.86637 0.00003 0.00006 0.00007 0.00013 1.86650 A46 1.93670 0.00002 0.00005 0.00001 0.00005 1.93676 A47 1.92758 0.00001 -0.00004 0.00004 0.00000 1.92758 A48 1.92281 0.00001 0.00001 0.00003 0.00004 1.92285 A49 1.93403 -0.00001 0.00003 -0.00002 0.00001 1.93405 A50 1.88898 0.00000 0.00002 -0.00003 -0.00001 1.88897 A51 1.89830 0.00000 -0.00006 0.00005 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-3.12325 0.00001 -0.00013 0.00060 0.00047 -3.12279 D246 0.00938 -0.00001 -0.00026 0.00063 0.00038 0.00976 D247 0.00613 0.00003 0.00029 -0.00015 0.00014 0.00627 D248 3.13877 0.00002 0.00016 -0.00011 0.00005 3.13881 D249 -0.05055 0.00005 0.00151 0.00082 0.00232 -0.04822 D250 2.03096 0.00011 0.00176 0.00084 0.00260 2.03356 D251 -2.11168 0.00007 0.00156 0.00083 0.00240 -2.10928 D252 3.10407 0.00002 0.00106 0.00161 0.00268 3.10675 D253 -1.09760 0.00009 0.00132 0.00163 0.00295 -1.09465 D254 1.04294 0.00005 0.00112 0.00163 0.00275 1.04569 D255 -3.12640 0.00001 0.00015 -0.00018 -0.00003 -3.12643 D256 0.02824 0.00002 0.00016 -0.00017 -0.00001 0.02823 D257 0.00615 0.00000 0.00002 -0.00014 -0.00013 0.00603 D258 -3.12239 0.00000 0.00003 -0.00013 -0.00010 -3.12249 D259 3.11791 -0.00002 -0.00028 0.00009 -0.00019 3.11772 D260 -0.01859 -0.00001 0.00004 -0.00044 -0.00040 -0.01898 D261 -0.01063 -0.00002 -0.00026 0.00010 -0.00016 -0.01079 D262 3.13606 0.00000 0.00006 -0.00043 -0.00037 3.13569 D263 -0.02817 0.00000 -0.00014 0.00055 0.00042 -0.02775 D264 3.12207 -0.00003 -0.00064 0.00054 -0.00010 3.12197 D265 3.11847 0.00001 0.00018 0.00003 0.00021 3.11868 D266 -0.01447 -0.00002 -0.00033 0.00002 -0.00031 -0.01479 D267 0.16424 0.00001 0.00001 0.00016 0.00017 0.16441 D268 -1.91109 -0.00003 -0.00012 -0.00001 -0.00014 -1.91122 D269 2.21435 0.00001 -0.00014 0.00043 0.00029 2.21464 D270 -2.98647 0.00004 0.00055 0.00017 0.00072 -2.98575 D271 1.22139 0.00000 0.00041 0.00000 0.00041 1.22180 D272 -0.93636 0.00004 0.00039 0.00045 0.00084 -0.93552 D273 -1.00519 0.00000 -0.00090 0.00027 -0.00063 -1.00582 D274 -3.10710 -0.00001 -0.00092 0.00020 -0.00073 -3.10783 D275 1.09815 0.00001 -0.00086 0.00019 -0.00067 1.09748 D276 1.08308 0.00002 -0.00074 0.00026 -0.00047 1.08260 D277 -1.01883 0.00000 -0.00076 0.00019 -0.00057 -1.01941 D278 -3.09677 0.00002 -0.00070 0.00018 -0.00051 -3.09729 D279 3.12585 -0.00002 -0.00060 0.00000 -0.00060 3.12525 D280 1.02394 -0.00004 -0.00062 -0.00008 -0.00070 1.02324 D281 -1.05400 -0.00002 -0.00056 -0.00008 -0.00064 -1.05464 D282 -3.13508 -0.00001 0.00031 -0.00127 -0.00096 -3.13605 D283 1.06183 -0.00001 0.00024 -0.00124 -0.00100 1.06083 D284 -1.05551 -0.00001 0.00027 -0.00125 -0.00098 -1.05649 D285 1.07357 0.00000 0.00035 -0.00131 -0.00097 1.07260 D286 -1.01270 0.00001 0.00028 -0.00128 -0.00101 -1.01371 D287 -3.13004 0.00001 0.00031 -0.00130 -0.00099 -3.13103 D288 -0.97591 -0.00002 0.00011 -0.00115 -0.00105 -0.97696 D289 -3.06219 -0.00001 0.00004 -0.00112 -0.00109 -3.06327 D290 1.10366 -0.00002 0.00007 -0.00114 -0.00107 1.10260 D291 -1.09743 0.00002 -0.00028 0.00140 0.00112 -1.09631 D292 3.10772 0.00003 -0.00016 0.00131 0.00115 3.10887 D293 1.00414 0.00002 -0.00022 0.00127 0.00104 1.00519 D294 3.11659 -0.00001 -0.00032 0.00121 0.00089 3.11749 D295 1.03855 0.00000 -0.00020 0.00113 0.00093 1.03948 D296 -1.06503 -0.00001 -0.00026 0.00109 0.00082 -1.06420 D297 1.07934 -0.00001 -0.00030 0.00105 0.00075 1.08009 D298 -0.99870 0.00000 -0.00018 0.00097 0.00079 -0.99791 D299 -3.10227 -0.00002 -0.00024 0.00092 0.00068 -3.10159 D300 -0.90845 0.00000 -0.00009 0.00002 -0.00007 -0.90852 D301 -3.00606 -0.00001 -0.00007 -0.00010 -0.00017 -3.00622 D302 1.20128 -0.00001 -0.00006 -0.00008 -0.00014 1.20114 D303 1.15171 0.00000 -0.00025 0.00031 0.00007 1.15178 D304 -0.94589 -0.00001 -0.00023 0.00020 -0.00003 -0.94592 D305 -3.02174 -0.00001 -0.00022 0.00022 0.00000 -3.02175 D306 -3.07738 0.00001 -0.00017 0.00048 0.00032 -3.07706 D307 1.10820 0.00001 -0.00015 0.00037 0.00022 1.10842 D308 -0.96765 0.00001 -0.00014 0.00039 0.00025 -0.96740 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.017060 0.001800 NO RMS Displacement 0.004489 0.001200 NO Predicted change in Energy=-2.375735D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 22:23:04 2013, MaxMem= 2147483648 cpu: 22.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.14D-04 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 50 0 0.106002 -0.557867 -1.487854 2 15 0 1.867496 0.365618 0.180841 3 6 0 3.203425 0.461091 -1.139380 4 6 0 3.601507 1.756562 -1.580727 5 6 0 4.633789 1.876264 -2.519557 6 1 0 4.941516 2.863683 -2.855708 7 6 0 5.286955 0.752452 -3.021349 8 1 0 6.101109 0.864596 -3.736026 9 6 0 4.882456 -0.513445 -2.610515 10 1 0 5.379069 -1.394008 -3.014896 11 6 0 3.836076 -0.686258 -1.692261 12 6 0 2.900882 3.017840 -1.086279 13 1 0 2.523551 2.806284 -0.079069 14 6 0 1.670713 3.319846 -1.966075 15 1 0 1.974415 3.482046 -3.009436 16 1 0 1.152112 4.219635 -1.608340 17 1 0 0.957038 2.484788 -1.943578 18 6 0 3.807563 4.256157 -0.981001 19 1 0 4.717027 4.033763 -0.408108 20 1 0 3.263590 5.064241 -0.473461 21 1 0 4.105881 4.631794 -1.969313 22 6 0 3.442812 -2.122032 -1.358377 23 1 0 2.556782 -2.098044 -0.724468 24 6 0 4.548645 -2.839336 -0.560410 25 1 0 5.474889 -2.891357 -1.149603 26 1 0 4.236991 -3.864730 -0.318750 27 1 0 4.756384 -2.312379 0.376594 28 6 0 3.068654 -2.920887 -2.623889 29 1 0 2.275157 -2.414554 -3.189506 30 1 0 2.711631 -3.921213 -2.341601 31 1 0 3.934085 -3.045400 -3.287473 32 6 0 2.643920 -0.800237 1.424463 33 6 0 2.131322 -2.071993 1.803016 34 6 0 2.825557 -2.840840 2.747725 35 1 0 2.430931 -3.812506 3.035187 36 6 0 4.013797 -2.394011 3.318240 37 1 0 4.546230 -3.014663 4.037296 38 6 0 4.505041 -1.141667 2.965814 39 1 0 5.427304 -0.777855 3.415266 40 6 0 3.834204 -0.323182 2.047317 41 6 0 0.828320 -2.633756 1.257825 42 1 0 0.666323 -2.174822 0.269808 43 6 0 -0.352877 -2.217019 2.147509 44 1 0 -0.218932 -2.630946 3.156364 45 1 0 -1.298258 -2.594115 1.739672 46 1 0 -0.427140 -1.126483 2.226276 47 6 0 0.826400 -4.153510 1.016956 48 1 0 1.699374 -4.463588 0.429062 49 1 0 -0.083667 -4.433312 0.470120 50 1 0 0.828666 -4.713724 1.961221 51 6 0 4.444651 1.052123 1.778457 52 1 0 3.757953 1.614733 1.140945 53 6 0 5.787337 0.937375 1.031607 54 1 0 6.518633 0.384248 1.637740 55 1 0 6.195620 1.937643 0.831769 56 1 0 5.659947 0.418697 0.075372 57 6 0 4.596491 1.868954 3.077630 58 1 0 3.632453 1.963567 3.594185 59 1 0 4.968180 2.876008 2.842946 60 1 0 5.309572 1.398311 3.767642 61 15 0 -1.881086 0.179059 -0.246350 62 6 0 -3.439931 -0.316202 -1.098483 63 6 0 -4.357667 0.699075 -1.486620 64 6 0 -5.560192 0.335838 -2.103902 65 1 0 -6.265875 1.115042 -2.386521 66 6 0 -5.858440 -0.997926 -2.372522 67 1 0 -6.794281 -1.263974 -2.861837 68 6 0 -4.949650 -1.988959 -2.013276 69 1 0 -5.182242 -3.030295 -2.227435 70 6 0 -3.744843 -1.681904 -1.365102 71 6 0 -4.093689 2.178513 -1.243049 72 1 0 -3.051219 2.272940 -0.922501 73 6 0 -4.986748 2.725957 -0.113537 74 1 0 -6.047286 2.638775 -0.388902 75 1 0 -4.763366 3.786239 0.066205 76 1 0 -4.821470 2.175611 0.818737 77 6 0 -4.240090 3.019274 -2.525134 78 1 0 -3.600176 2.627847 -3.326478 79 1 0 -3.950305 4.059372 -2.321674 80 1 0 -5.277368 3.025369 -2.885633 81 6 0 -2.841001 -2.852914 -0.986084 82 1 0 -2.035635 -2.464450 -0.353925 83 6 0 -3.575761 -3.934696 -0.167846 84 1 0 -4.047129 -3.506634 0.723880 85 1 0 -2.860980 -4.705124 0.152215 86 1 0 -4.354876 -4.428242 -0.763286 87 6 0 -2.194972 -3.480012 -2.237301 88 1 0 -2.965631 -3.912141 -2.890175 89 1 0 -1.499060 -4.280508 -1.947924 90 1 0 -1.640943 -2.729696 -2.815765 91 6 0 -2.346295 1.015789 1.336454 92 6 0 -1.868165 2.323982 1.631105 93 6 0 -2.384015 2.992979 2.749826 94 1 0 -2.030797 3.999651 2.963677 95 6 0 -3.335915 2.409451 3.579053 96 1 0 -3.730786 2.956332 4.433883 97 6 0 -3.765815 1.113236 3.312500 98 1 0 -4.493641 0.640139 3.968550 99 6 0 -3.278249 0.391797 2.215435 100 6 0 -0.831363 3.078571 0.802073 101 1 0 -0.490806 2.430647 -0.012136 102 6 0 -1.425372 4.360786 0.180657 103 1 0 -2.295434 4.146094 -0.449134 104 1 0 -0.667512 4.861876 -0.436043 105 1 0 -1.739199 5.060389 0.967280 106 6 0 0.401626 3.437647 1.657287 107 1 0 1.130829 3.983375 1.045468 108 1 0 0.885172 2.533442 2.042953 109 1 0 0.119338 4.081409 2.501155 110 6 0 -3.799229 -1.029057 2.035183 111 1 0 -3.213153 -1.504390 1.245409 112 6 0 -5.282124 -1.030037 1.612795 113 1 0 -5.895251 -0.577830 2.404815 114 1 0 -5.633572 -2.058458 1.454595 115 1 0 -5.435842 -0.466388 0.687923 116 6 0 -3.611205 -1.879309 3.308982 117 1 0 -2.576225 -1.840362 3.665467 118 1 0 -3.868841 -2.925928 3.096110 119 1 0 -4.268299 -1.531513 4.116868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749369 0.0418115 0.0392570 Leave Link 202 at Tue Oct 8 22:23:05 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.2411426997 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3392316865 Hartrees. Nuclear repulsion after empirical dispersion term = 7920.9019110132 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 22:23:05 2013, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125502 LenP2D= 260152. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.01D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 22:23:18 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 22:23:19 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000016 -0.000147 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 22:23:29 2013, MaxMem= 2147483648 cpu: 85.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.42141127940 DIIS: error= 6.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42141127940 IErMin= 1 ErrMin= 6.89D-05 ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 2.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=6.93D-04 OVMax= 8.34D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.09D-06 CP: 1.00D+00 E= -2555.42145868211 Delta-E= -0.000047402711 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42145868211 IErMin= 2 ErrMin= 7.76D-06 ErrMax= 7.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 2.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01 0.990D+00 Coeff: 0.102D-01 0.990D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.05D-04 DE=-4.74D-05 OVMax= 5.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 9.39D-01 E= -2555.42145707240 Delta-E= 0.000001609713 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42145868211 IErMin= 2 ErrMin= 7.76D-06 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 3.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.711D+00 0.291D+00 Coeff: -0.147D-02 0.711D+00 0.291D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.64D-04 DE= 1.61D-06 OVMax= 4.88D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.91D-07 CP: 1.00D+00 9.73D-01 3.45D-01 E= -2555.42145888362 Delta-E= -0.000001811220 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42145888362 IErMin= 2 ErrMin= 7.76D-06 ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.433D+00 0.218D+00 0.350D+00 Coeff: -0.175D-02 0.433D+00 0.218D+00 0.350D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=7.31D-05 DE=-1.81D-06 OVMax= 2.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 9.75D-01 3.62D-01 3.49D-01 E= -2555.42145900707 Delta-E= -0.000000123458 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42145900707 IErMin= 5 ErrMin= 4.06D-06 ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.236D+00 0.129D+00 0.285D+00 0.351D+00 Coeff: -0.106D-02 0.236D+00 0.129D+00 0.285D+00 0.351D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=4.05D-05 DE=-1.23D-07 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.29D-08 CP: 1.00D+00 9.76D-01 3.50D-01 4.82D-01 3.92D-01 E= -2555.42145903149 Delta-E= -0.000000024420 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42145903149 IErMin= 6 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-03 0.102D+00 0.602D-01 0.159D+00 0.292D+00 0.387D+00 Coeff: -0.490D-03 0.102D+00 0.602D-01 0.159D+00 0.292D+00 0.387D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.18D-05 DE=-2.44D-08 OVMax= 4.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 9.76D-01 3.57D-01 4.58D-01 4.90D-01 CP: 4.50D-01 E= -2555.42145903686 Delta-E= -0.000000005364 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42145903686 IErMin= 7 ErrMin= 3.09D-07 ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.265D-01 0.173D-01 0.551D-01 0.132D+00 0.253D+00 Coeff-Com: 0.516D+00 Coeff: -0.151D-03 0.265D-01 0.173D-01 0.551D-01 0.132D+00 0.253D+00 Coeff: 0.516D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.36D-06 DE=-5.36D-09 OVMax= 7.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 9.76D-01 3.57D-01 4.61D-01 4.75D-01 CP: 5.21D-01 6.49D-01 E= -2555.42145903705 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42145903705 IErMin= 8 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-11 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04 0.644D-02 0.504D-02 0.204D-01 0.606D-01 0.138D+00 Coeff-Com: 0.388D+00 0.382D+00 Coeff: -0.471D-04 0.644D-02 0.504D-02 0.204D-01 0.606D-01 0.138D+00 Coeff: 0.388D+00 0.382D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=1.09D-06 DE=-1.93D-10 OVMax= 3.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.65D-09 CP: 1.00D+00 9.76D-01 3.57D-01 4.63D-01 4.81D-01 CP: 5.00D-01 7.23D-01 4.89D-01 E= -2555.42145903750 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2555.42145903750 IErMin= 9 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 8.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-04 0.110D-02 0.129D-02 0.726D-02 0.262D-01 0.654D-01 Coeff-Com: 0.214D+00 0.284D+00 0.401D+00 Coeff: -0.147D-04 0.110D-02 0.129D-02 0.726D-02 0.262D-01 0.654D-01 Coeff: 0.214D+00 0.284D+00 0.401D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=4.21D-07 DE=-4.51D-10 OVMax= 8.65D-07 SCF Done: E(RB97D) = -2555.42145904 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0045 KE= 2.544065494620D+03 PE=-2.180897104476D+04 EE= 8.788582180092D+03 Leave Link 502 at Tue Oct 8 22:38:01 2013, MaxMem= 2147483648 cpu: 6956.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125502 LenP2D= 260152. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 22:38:07 2013, MaxMem= 2147483648 cpu: 46.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 22:38:07 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 22:48:59 2013, MaxMem= 2147483648 cpu: 5206.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.92122003D-01-2.26676089D-01 1.13302725D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000016870 0.000006736 0.000014650 2 15 0.000006442 0.000063353 0.000023915 3 6 0.000016188 -0.000043487 -0.000033499 4 6 -0.000035953 0.000026729 0.000036638 5 6 -0.000006860 -0.000003618 0.000009167 6 1 -0.000005799 0.000002928 -0.000000449 7 6 0.000012053 -0.000025192 -0.000006183 8 1 0.000001025 -0.000008722 -0.000005801 9 6 0.000009114 0.000009235 0.000008731 10 1 -0.000001319 -0.000008632 0.000000877 11 6 -0.000023511 0.000001860 -0.000053526 12 6 -0.000008698 0.000028485 0.000030986 13 1 -0.000004836 -0.000020615 0.000006543 14 6 0.000004472 0.000022432 -0.000001860 15 1 -0.000004124 -0.000001493 -0.000005322 16 1 0.000010512 -0.000018832 -0.000004240 17 1 0.000006604 0.000013032 0.000011262 18 6 0.000017734 -0.000012663 -0.000030549 19 1 0.000000869 -0.000007129 -0.000014623 20 1 0.000004426 -0.000012897 -0.000004295 21 1 0.000001742 -0.000004031 0.000001486 22 6 -0.000012305 -0.000015632 -0.000017658 23 1 -0.000022733 0.000010477 0.000019992 24 6 -0.000004320 -0.000015687 0.000010453 25 1 -0.000007470 0.000000874 -0.000003777 26 1 -0.000004627 -0.000007733 -0.000006010 27 1 0.000019312 -0.000003274 -0.000008269 28 6 -0.000000160 -0.000014279 -0.000001411 29 1 0.000002064 -0.000000095 0.000009120 30 1 0.000000954 0.000009670 0.000006518 31 1 0.000000353 -0.000006222 -0.000007228 32 6 -0.000019522 -0.000068697 -0.000048806 33 6 0.000017562 0.000031609 -0.000002386 34 6 -0.000002216 0.000000237 -0.000004395 35 1 -0.000013439 -0.000009077 -0.000015472 36 6 0.000005753 -0.000015592 0.000015474 37 1 -0.000009985 -0.000002385 -0.000001523 38 6 -0.000000840 -0.000008627 0.000002831 39 1 0.000004957 -0.000003331 -0.000005216 40 6 -0.000013494 0.000002284 -0.000018297 41 6 -0.000067329 0.000010414 0.000007428 42 1 0.000028008 0.000019666 -0.000034718 43 6 0.000026318 -0.000018517 0.000005874 44 1 0.000010764 0.000000613 -0.000002791 45 1 0.000003596 -0.000001390 0.000016157 46 1 0.000024256 -0.000015002 -0.000006577 47 6 -0.000000774 0.000002897 0.000011581 48 1 -0.000008272 0.000001511 0.000001897 49 1 -0.000004049 -0.000001428 0.000005134 50 1 -0.000006741 0.000015358 0.000014965 51 6 0.000017211 0.000015868 0.000038266 52 1 -0.000001650 0.000016333 -0.000021942 53 6 0.000005789 -0.000010640 -0.000000400 54 1 -0.000003686 0.000002910 -0.000011481 55 1 0.000000650 -0.000004429 0.000001097 56 1 -0.000008065 -0.000004990 0.000016534 57 6 0.000005672 0.000000963 -0.000001719 58 1 0.000007724 -0.000007416 0.000004159 59 1 -0.000000716 -0.000017171 -0.000009133 60 1 0.000000229 0.000005193 0.000005099 61 15 0.000048563 0.000017482 0.000014677 62 6 -0.000027667 -0.000079546 -0.000003473 63 6 -0.000021967 0.000001011 0.000008105 64 6 0.000003922 0.000004503 0.000013634 65 1 0.000007770 0.000018073 0.000002163 66 6 0.000000032 -0.000002057 -0.000031001 67 1 -0.000002646 0.000001173 0.000000077 68 6 0.000000873 0.000007543 0.000010204 69 1 0.000000695 -0.000004747 0.000002063 70 6 -0.000011327 0.000016554 -0.000012011 71 6 -0.000003310 0.000024134 0.000027914 72 1 -0.000010740 0.000017031 0.000005595 73 6 0.000022836 0.000008647 0.000019161 74 1 0.000009560 -0.000003582 0.000009178 75 1 0.000006104 -0.000007180 -0.000006143 76 1 -0.000000870 -0.000010262 0.000017131 77 6 -0.000001416 0.000002200 -0.000006895 78 1 -0.000006150 0.000002388 0.000001927 79 1 0.000000865 -0.000009111 -0.000004168 80 1 0.000005369 -0.000007330 0.000003719 81 6 0.000000997 0.000009612 0.000014537 82 1 -0.000016898 -0.000000553 0.000026954 83 6 -0.000019355 -0.000002574 -0.000002533 84 1 0.000004541 0.000002025 -0.000005723 85 1 0.000000050 0.000009745 -0.000008288 86 1 -0.000001857 0.000012867 0.000005573 87 6 -0.000001462 0.000013696 0.000004530 88 1 -0.000008335 -0.000002755 0.000001763 89 1 -0.000002890 0.000009453 -0.000010185 90 1 -0.000015481 -0.000003947 -0.000003145 91 6 -0.000011715 -0.000004631 0.000023900 92 6 0.000005030 0.000046039 -0.000052438 93 6 0.000024710 -0.000029096 0.000027915 94 1 0.000004784 0.000004967 0.000009650 95 6 -0.000016190 -0.000003427 0.000016809 96 1 0.000001362 0.000008842 -0.000004252 97 6 -0.000002598 0.000017490 0.000012400 98 1 0.000001872 0.000003252 0.000011343 99 6 0.000028817 0.000047991 -0.000019517 100 6 0.000023020 -0.000003005 -0.000003620 101 1 0.000003825 -0.000030640 -0.000006068 102 6 -0.000001218 0.000009152 -0.000012584 103 1 0.000005027 -0.000003248 -0.000005270 104 1 -0.000006509 -0.000012656 0.000002454 105 1 0.000011369 -0.000003063 -0.000002969 106 6 -0.000002714 -0.000026129 -0.000000110 107 1 -0.000001872 -0.000004389 -0.000006164 108 1 -0.000002166 0.000017676 -0.000001194 109 1 -0.000002210 0.000000314 -0.000001248 110 6 -0.000004822 -0.000012306 -0.000008511 111 1 0.000025390 0.000010490 -0.000009180 112 6 -0.000001836 0.000011715 -0.000024507 113 1 0.000009651 -0.000009284 0.000002978 114 1 -0.000006888 0.000008480 -0.000000156 115 1 0.000002706 0.000005876 0.000001369 116 6 0.000001504 -0.000009076 0.000002193 117 1 -0.000004922 0.000000044 0.000001085 118 1 0.000002876 0.000013928 0.000001847 119 1 0.000001921 -0.000002536 0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079546 RMS 0.000015744 Leave Link 716 at Tue Oct 8 22:48:59 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181963 RMS 0.000021741 Search for a local minimum. Step number 29 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21741D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 27 28 29 DE= -9.66D-07 DEPred=-2.38D-06 R= 4.07D-01 Trust test= 4.07D-01 RLast= 1.50D-02 DXMaxT set to 8.41D-02 ITU= 0 1 1 -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00161 0.00175 0.00218 0.00228 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00231 0.00231 0.00233 0.00235 0.00237 Eigenvalues --- 0.00247 0.00294 0.00381 0.00448 0.00510 Eigenvalues --- 0.00654 0.00727 0.00820 0.00900 0.01016 Eigenvalues --- 0.01084 0.01158 0.01202 0.01223 0.01227 Eigenvalues --- 0.01240 0.01296 0.01360 0.01476 0.01609 Eigenvalues --- 0.01717 0.01743 0.01848 0.01881 0.01937 Eigenvalues --- 0.02037 0.02046 0.02047 0.02049 0.02054 Eigenvalues --- 0.02057 0.02060 0.02065 0.02084 0.02087 Eigenvalues --- 0.02094 0.02095 0.02115 0.02119 0.02130 Eigenvalues --- 0.02134 0.02363 0.02754 0.02923 0.03145 Eigenvalues --- 0.03231 0.03604 0.03641 0.03656 0.03705 Eigenvalues --- 0.03759 0.03864 0.03931 0.03975 0.04169 Eigenvalues --- 0.04664 0.04788 0.04827 0.04864 0.04869 Eigenvalues --- 0.04897 0.04940 0.05016 0.05126 0.05294 Eigenvalues --- 0.05311 0.05342 0.05357 0.05363 0.05375 Eigenvalues --- 0.05392 0.05401 0.05411 0.05415 0.05435 Eigenvalues --- 0.05447 0.05448 0.05478 0.05480 0.05484 Eigenvalues --- 0.05500 0.05508 0.05515 0.05537 0.05549 Eigenvalues --- 0.05553 0.05557 0.05567 0.05570 0.05571 Eigenvalues --- 0.05575 0.05582 0.05583 0.05585 0.05595 Eigenvalues --- 0.05607 0.05620 0.05635 0.05660 0.05679 Eigenvalues --- 0.05727 0.05778 0.05918 0.06252 0.07140 Eigenvalues --- 0.07748 0.08263 0.09923 0.10953 0.13639 Eigenvalues --- 0.14383 0.15187 0.15592 0.15874 0.15989 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16008 0.16009 0.16017 0.16022 Eigenvalues --- 0.16036 0.16054 0.16069 0.16083 0.16114 Eigenvalues --- 0.16131 0.16154 0.16185 0.16226 0.16323 Eigenvalues --- 0.16455 0.16755 0.16876 0.16980 0.17100 Eigenvalues --- 0.17330 0.17550 0.17810 0.18070 0.18293 Eigenvalues --- 0.18461 0.18573 0.18700 0.18771 0.19020 Eigenvalues --- 0.19371 0.20350 0.20910 0.21262 0.21916 Eigenvalues --- 0.22116 0.22141 0.22158 0.22408 0.22531 Eigenvalues --- 0.22890 0.23432 0.23465 0.23502 0.23530 Eigenvalues --- 0.24443 0.24719 0.24779 0.24884 0.24946 Eigenvalues --- 0.24964 0.25077 0.25277 0.25624 0.26275 Eigenvalues --- 0.27412 0.27768 0.27963 0.27987 0.28013 Eigenvalues --- 0.28046 0.28058 0.28094 0.28111 0.28127 Eigenvalues --- 0.28176 0.28194 0.28219 0.28274 0.28301 Eigenvalues --- 0.28413 0.28651 0.28990 0.29257 0.29554 Eigenvalues --- 0.29611 0.29662 0.29864 0.29969 0.30445 Eigenvalues --- 0.31203 0.31636 0.32028 0.33196 0.33310 Eigenvalues --- 0.33327 0.33345 0.33351 0.33356 0.33366 Eigenvalues --- 0.33374 0.33388 0.33392 0.33397 0.33401 Eigenvalues --- 0.33403 0.33411 0.33413 0.33415 0.33418 Eigenvalues --- 0.33421 0.33423 0.33430 0.33433 0.33435 Eigenvalues --- 0.33436 0.33442 0.33445 0.33449 0.33461 Eigenvalues --- 0.33470 0.33480 0.33495 0.33497 0.33502 Eigenvalues --- 0.33504 0.33512 0.33529 0.33541 0.33555 Eigenvalues --- 0.33567 0.33623 0.33673 0.33706 0.33732 Eigenvalues --- 0.33774 0.33811 0.33852 0.33883 0.33903 Eigenvalues --- 0.33928 0.34026 0.34119 0.34257 0.34449 Eigenvalues --- 0.34539 0.34552 0.34559 0.34563 0.34585 Eigenvalues --- 0.34601 0.34642 0.34646 0.34654 0.34684 Eigenvalues --- 0.34718 0.34749 0.34888 0.34982 0.35601 Eigenvalues --- 0.36180 0.38178 0.38620 0.38736 0.39292 Eigenvalues --- 0.39966 0.40934 0.41386 0.42054 0.42328 Eigenvalues --- 0.42371 0.42959 0.43057 0.44400 0.44429 Eigenvalues --- 0.44488 0.44565 0.44615 0.44719 0.44899 Eigenvalues --- 0.45693 0.45757 0.45808 0.45922 0.50737 Eigenvalues --- 0.54396 0.57234 0.74962 0.98407 1.17613 Eigenvalues --- 2.67737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.15123752D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.82D-06 SmlDif= 1.00D-05 RMS Error= 0.4720133649D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.74515 0.14543 0.08655 0.00443 0.01844 Iteration 1 RMS(Cart)= 0.00199508 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 1.03D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90610 0.00000 -0.00016 0.00063 0.00047 4.90657 R2 4.64154 -0.00005 -0.00009 0.00014 0.00005 4.64159 R3 3.55389 -0.00005 -0.00015 0.00038 0.00023 3.55412 R4 3.53972 0.00001 -0.00016 0.00046 0.00030 3.54002 R5 2.69344 0.00001 0.00004 -0.00008 -0.00004 2.69340 R6 2.68736 -0.00001 0.00003 -0.00008 -0.00005 2.68731 R7 2.64652 0.00000 0.00001 0.00001 0.00001 2.64653 R8 2.88217 0.00001 0.00005 -0.00014 -0.00009 2.88208 R9 2.05511 0.00000 0.00001 0.00001 0.00002 2.05512 R10 2.63302 0.00003 0.00000 0.00006 0.00006 2.63308 R11 2.05814 0.00000 0.00000 0.00001 0.00001 2.05816 R12 2.62862 0.00000 0.00000 0.00003 0.00003 2.62865 R13 2.05758 0.00000 0.00000 0.00001 0.00002 2.05760 R14 2.65099 0.00001 -0.00001 0.00007 0.00006 2.65104 R15 2.88305 0.00001 0.00003 -0.00008 -0.00005 2.88300 R16 2.07148 0.00001 0.00003 -0.00002 0.00001 2.07149 R17 2.91445 0.00001 -0.00002 0.00011 0.00008 2.91453 R18 2.90710 -0.00004 -0.00003 0.00002 -0.00001 2.90709 R19 2.07625 0.00000 0.00001 0.00001 0.00002 2.07626 R20 2.07573 -0.00002 0.00001 -0.00003 -0.00002 2.07571 R21 2.07626 -0.00002 0.00002 -0.00004 -0.00002 2.07624 R22 2.07422 -0.00001 0.00001 0.00000 0.00001 2.07423 R23 2.07569 -0.00001 0.00001 -0.00001 0.00000 2.07569 R24 2.07600 0.00000 0.00001 0.00000 0.00001 2.07601 R25 2.05925 0.00002 0.00001 0.00005 0.00006 2.05931 R26 2.91174 0.00001 -0.00003 0.00011 0.00008 2.91182 R27 2.91513 -0.00001 0.00000 0.00000 0.00000 2.91513 R28 2.07679 -0.00001 0.00002 -0.00003 -0.00001 2.07679 R29 2.07609 0.00001 0.00001 0.00001 0.00002 2.07611 R30 2.06907 -0.00002 0.00001 -0.00002 0.00000 2.06906 R31 2.07520 -0.00001 0.00001 -0.00001 0.00000 2.07520 R32 2.07681 -0.00001 0.00001 -0.00001 0.00000 2.07681 R33 2.07424 0.00000 0.00002 0.00000 0.00001 2.07426 R34 2.68808 -0.00004 -0.00005 0.00014 0.00009 2.68816 R35 2.69397 0.00002 -0.00002 0.00003 0.00000 2.69398 R36 2.64937 0.00001 0.00000 0.00000 0.00000 2.64937 R37 2.87252 -0.00003 0.00004 -0.00022 -0.00018 2.87234 R38 2.05494 0.00002 0.00001 0.00002 0.00003 2.05497 R39 2.63009 0.00000 0.00000 0.00004 0.00005 2.63014 R40 2.05775 0.00000 0.00000 0.00001 0.00002 2.05777 R41 2.62794 0.00000 0.00003 -0.00006 -0.00003 2.62791 R42 2.05706 0.00000 0.00001 -0.00001 0.00000 2.05706 R43 2.64803 0.00002 -0.00002 0.00013 0.00011 2.64814 R44 2.88850 0.00004 0.00000 0.00004 0.00005 2.88855 R45 2.08131 0.00005 0.00000 0.00013 0.00014 2.08145 R46 2.90332 -0.00008 -0.00003 -0.00006 -0.00008 2.90324 R47 2.90777 -0.00003 0.00001 -0.00008 -0.00008 2.90769 R48 2.07618 -0.00001 0.00001 -0.00001 0.00000 2.07618 R49 2.07205 -0.00002 0.00000 -0.00002 -0.00001 2.07204 R50 2.07094 -0.00002 0.00001 -0.00002 -0.00001 2.07093 R51 2.07341 0.00000 0.00001 0.00000 0.00001 2.07342 R52 2.07487 -0.00001 0.00002 -0.00001 0.00000 2.07487 R53 2.07481 0.00000 0.00003 -0.00003 0.00000 2.07481 R54 2.06535 0.00003 0.00001 0.00004 0.00005 2.06540 R55 2.91150 -0.00001 -0.00002 0.00007 0.00004 2.91155 R56 2.91417 -0.00001 0.00000 0.00003 0.00002 2.91420 R57 2.07710 -0.00001 0.00001 -0.00002 -0.00001 2.07709 R58 2.07626 0.00000 0.00001 0.00000 0.00002 2.07628 R59 2.06978 -0.00002 0.00001 -0.00001 0.00000 2.06978 R60 2.07453 -0.00001 0.00001 0.00000 0.00001 2.07454 R61 2.07645 -0.00002 0.00001 -0.00002 -0.00001 2.07645 R62 2.07535 0.00000 0.00002 -0.00002 0.00000 2.07535 R63 3.48521 -0.00004 -0.00008 0.00006 -0.00002 3.48519 R64 3.49564 -0.00009 -0.00008 0.00001 -0.00007 3.49557 R65 2.68825 -0.00003 -0.00004 0.00004 0.00000 2.68825 R66 2.69191 -0.00005 -0.00002 -0.00004 -0.00006 2.69186 R67 2.64497 0.00000 0.00000 0.00004 0.00004 2.64501 R68 2.87695 0.00002 0.00003 -0.00003 0.00000 2.87695 R69 2.05713 0.00001 0.00001 0.00001 0.00002 2.05715 R70 2.63211 0.00003 0.00002 0.00002 0.00004 2.63215 R71 2.05799 0.00000 0.00000 0.00002 0.00002 2.05801 R72 2.63012 0.00002 0.00002 0.00001 0.00003 2.63015 R73 2.05654 0.00001 0.00001 0.00000 0.00001 2.05656 R74 2.64965 0.00000 -0.00002 0.00010 0.00007 2.64972 R75 2.88569 -0.00002 0.00003 -0.00012 -0.00009 2.88559 R76 2.06872 0.00000 0.00000 0.00004 0.00004 2.06876 R77 2.91107 -0.00003 -0.00005 0.00012 0.00007 2.91113 R78 2.91046 -0.00001 0.00001 -0.00004 -0.00003 2.91043 R79 2.07712 -0.00001 0.00002 -0.00003 -0.00001 2.07711 R80 2.07561 -0.00001 0.00001 0.00000 0.00000 2.07561 R81 2.06952 0.00002 0.00002 0.00002 0.00004 2.06956 R82 2.07428 -0.00001 0.00001 0.00000 0.00001 2.07428 R83 2.07627 -0.00001 0.00001 -0.00001 0.00000 2.07627 R84 2.07521 -0.00001 0.00001 0.00001 0.00002 2.07523 R85 2.06935 0.00003 0.00003 0.00001 0.00004 2.06939 R86 2.91511 0.00000 -0.00004 0.00012 0.00008 2.91518 R87 2.91297 -0.00002 0.00002 -0.00007 -0.00005 2.91292 R88 2.07061 -0.00001 0.00002 -0.00003 0.00000 2.07061 R89 2.07604 -0.00001 0.00001 0.00000 0.00001 2.07605 R90 2.07453 -0.00001 0.00001 0.00001 0.00002 2.07455 R91 2.07603 0.00000 0.00002 -0.00002 0.00000 2.07603 R92 2.07769 -0.00001 0.00002 -0.00002 -0.00001 2.07769 R93 2.07401 -0.00001 0.00001 0.00001 0.00002 2.07402 R94 2.69032 -0.00010 -0.00007 0.00001 -0.00006 2.69026 R95 2.69278 -0.00009 -0.00004 0.00001 -0.00003 2.69275 R96 2.64912 -0.00001 -0.00002 0.00007 0.00005 2.64917 R97 2.88557 -0.00004 -0.00005 -0.00001 -0.00006 2.88551 R98 2.05614 0.00001 0.00002 -0.00001 0.00001 2.05615 R99 2.62817 0.00004 0.00002 0.00001 0.00004 2.62821 R100 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R101 2.62939 0.00003 0.00002 0.00001 0.00004 2.62943 R102 2.05620 0.00000 0.00001 0.00000 0.00001 2.05621 R103 2.64680 0.00003 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0.00027 0.00020 1.15198 D304 -0.94592 0.00000 -0.00004 0.00023 0.00019 -0.94573 D305 -3.02175 0.00000 -0.00005 0.00026 0.00021 -3.02153 D306 -3.07706 -0.00001 -0.00011 0.00025 0.00014 -3.07692 D307 1.10842 0.00000 -0.00008 0.00022 0.00013 1.10856 D308 -0.96740 0.00000 -0.00009 0.00024 0.00015 -0.96725 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010276 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-7.262317D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 22:49:01 2013, MaxMem= 2147483648 cpu: 12.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.98D-04 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 50 0 0.106207 -0.558074 -1.487867 2 15 0 1.867459 0.366139 0.181069 3 6 0 3.203529 0.460840 -1.139237 4 6 0 3.603144 1.756040 -1.579917 5 6 0 4.635517 1.875006 -2.518751 6 1 0 4.944397 2.862268 -2.854334 7 6 0 5.287296 0.750634 -3.021179 8 1 0 6.101552 0.862131 -3.735852 9 6 0 4.881450 -0.514986 -2.610769 10 1 0 5.377198 -1.395942 -3.015383 11 6 0 3.834987 -0.686993 -1.692413 12 6 0 2.904218 3.017926 -1.084764 13 1 0 2.527334 2.806665 -0.077317 14 6 0 1.673907 3.321495 -1.963903 15 1 0 1.977254 3.483438 -3.007416 16 1 0 1.156606 4.221872 -1.605798 17 1 0 0.959259 2.487293 -1.941087 18 6 0 3.812367 4.255198 -0.979940 19 1 0 4.722047 4.031605 -0.407848 20 1 0 3.269673 5.063684 -0.471673 21 1 0 4.110295 4.630832 -1.968378 22 6 0 3.440936 -2.122462 -1.358260 23 1 0 2.555679 -2.097837 -0.723243 24 6 0 4.547161 -2.840690 -0.561584 25 1 0 5.472602 -2.893641 -1.151948 26 1 0 4.234888 -3.865778 -0.319367 27 1 0 4.756577 -2.313756 0.375057 28 6 0 3.064835 -2.920928 -2.623442 29 1 0 2.271508 -2.413665 -3.188464 30 1 0 2.706806 -3.920781 -2.340755 31 1 0 3.929581 -3.046578 -3.287716 32 6 0 2.643870 -0.800622 1.424090 33 6 0 2.130906 -2.072235 1.802799 34 6 0 2.825095 -2.841335 2.747338 35 1 0 2.430081 -3.812820 3.034944 36 6 0 4.013709 -2.395021 3.317540 37 1 0 4.546051 -3.015900 4.036482 38 6 0 4.505389 -1.142920 2.964909 39 1 0 5.427951 -0.779479 3.414050 40 6 0 3.834611 -0.324162 2.046528 41 6 0 0.827592 -2.633714 1.258332 42 1 0 0.665572 -2.175822 0.269755 43 6 0 -0.353189 -2.215394 2.147752 44 1 0 -0.219561 -2.628521 3.156979 45 1 0 -1.298850 -2.592083 1.740203 46 1 0 -0.426461 -1.124726 2.225500 47 6 0 0.824889 -4.153706 1.019238 48 1 0 1.697591 -4.464760 0.431445 49 1 0 -0.085452 -4.433735 0.472974 50 1 0 0.827256 -4.712861 1.964131 51 6 0 4.445621 1.050902 1.777569 52 1 0 3.759747 1.613356 1.138984 53 6 0 5.789083 0.935464 1.032174 54 1 0 6.519742 0.382626 1.639332 55 1 0 6.197673 1.935562 0.832062 56 1 0 5.662497 0.416187 0.076158 57 6 0 4.596140 1.868442 3.076464 58 1 0 3.631564 1.963025 3.592033 59 1 0 4.967717 2.875489 2.841587 60 1 0 5.308701 1.398414 3.767430 61 15 0 -1.881012 0.179612 -0.246977 62 6 0 -3.439967 -0.315963 -1.098705 63 6 0 -4.357695 0.699407 -1.486615 64 6 0 -5.560382 0.336345 -2.103728 65 1 0 -6.265964 1.115673 -2.386298 66 6 0 -5.858816 -0.997404 -2.372329 67 1 0 -6.794757 -1.263364 -2.861524 68 6 0 -4.950210 -1.988560 -2.012891 69 1 0 -5.183071 -3.029913 -2.226709 70 6 0 -3.745353 -1.681658 -1.364652 71 6 0 -4.093462 2.178778 -1.242918 72 1 0 -3.050295 2.273343 -0.924611 73 6 0 -4.983985 2.725430 -0.110975 74 1 0 -6.045155 2.637800 -0.383724 75 1 0 -4.760663 3.785763 0.068554 76 1 0 -4.816040 2.174830 0.820698 77 6 0 -4.243064 3.020140 -2.524222 78 1 0 -3.604759 2.629433 -3.327203 79 1 0 -3.953310 4.060265 -2.320863 80 1 0 -5.281154 3.025912 -2.882411 81 6 0 -2.842285 -2.852853 -0.984564 82 1 0 -2.037767 -2.464721 -0.351090 83 6 0 -3.578545 -3.934605 -0.167557 84 1 0 -4.051118 -3.506607 0.723559 85 1 0 -2.864451 -4.705304 0.153395 86 1 0 -4.356922 -4.427812 -0.764256 87 6 0 -2.194626 -3.479943 -2.234912 88 1 0 -2.964406 -3.911898 -2.888935 89 1 0 -1.499258 -4.280562 -1.944580 90 1 0 -1.639618 -2.729653 -2.812486 91 6 0 -2.346255 1.016388 1.335750 92 6 0 -1.867870 2.324513 1.630137 93 6 0 -2.383167 2.993630 2.749076 94 1 0 -2.029599 4.000195 2.962863 95 6 0 -3.335027 2.410334 3.578547 96 1 0 -3.729533 2.957290 4.433509 97 6 0 -3.765543 1.114314 3.311934 98 1 0 -4.493427 0.641455 3.968099 99 6 0 -3.278589 0.392820 2.214601 100 6 0 -0.831061 3.078616 0.800726 101 1 0 -0.490183 2.429974 -0.012814 102 6 0 -1.425417 4.360086 0.178015 103 1 0 -2.295196 4.144504 -0.451881 104 1 0 -0.667574 4.860975 -0.438857 105 1 0 -1.739799 5.060232 0.963944 106 6 0 0.401700 3.438776 1.655822 107 1 0 1.131269 3.983292 1.043351 108 1 0 0.884847 2.535051 2.043108 109 1 0 0.119318 4.083979 2.498547 110 6 0 -3.800224 -1.027752 2.033990 111 1 0 -3.214548 -1.502994 1.243832 112 6 0 -5.283235 -1.027923 1.611851 113 1 0 -5.896053 -0.576056 2.404299 114 1 0 -5.635092 -2.056102 1.452966 115 1 0 -5.436920 -0.463540 0.687416 116 6 0 -3.612332 -1.878621 3.307393 117 1 0 -2.577306 -1.840170 3.663818 118 1 0 -3.870318 -2.925067 3.094100 119 1 0 -4.269247 -1.530992 4.115507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749518 0.0418114 0.0392518 Leave Link 202 at Tue Oct 8 22:49:01 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.4541086633 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3393315495 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.1147771138 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 22:49:02 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125504 LenP2D= 260152. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 22:49:14 2013, MaxMem= 2147483648 cpu: 99.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 22:49:15 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000004 0.000125 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 22:49:26 2013, MaxMem= 2147483648 cpu: 84.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.42144584163 DIIS: error= 4.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42144584163 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.437 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=4.35D-04 OVMax= 5.10D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.65D-06 CP: 1.00D+00 E= -2555.42146013613 Delta-E= -0.000014294508 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42146013613 IErMin= 2 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-08 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-02 0.992D+00 Coeff: 0.772D-02 0.992D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=7.41D-07 MaxDP=9.77D-05 DE=-1.43D-05 OVMax= 3.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.38D-07 CP: 1.00D+00 9.81D-01 E= -2555.42145984304 Delta-E= 0.000000293097 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42146013613 IErMin= 2 ErrMin= 3.59D-06 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 7.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-02 0.680D+00 0.322D+00 Coeff: -0.199D-02 0.680D+00 0.322D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.62D-07 MaxDP=7.15D-05 DE= 2.93D-07 OVMax= 2.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 9.92D-01 3.12D-01 E= -2555.42146020151 Delta-E= -0.000000358476 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42146020151 IErMin= 4 ErrMin= 2.91D-06 ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 7.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.380D+00 0.225D+00 0.396D+00 Coeff: -0.177D-02 0.380D+00 0.225D+00 0.396D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.44D-05 DE=-3.58D-07 OVMax= 4.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.17D-08 CP: 1.00D+00 9.93D-01 3.86D-01 5.10D-01 E= -2555.42146022297 Delta-E= -0.000000021457 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42146022297 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-03 0.183D+00 0.122D+00 0.296D+00 0.400D+00 Coeff: -0.920D-03 0.183D+00 0.122D+00 0.296D+00 0.400D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=1.14D-05 DE=-2.15D-08 OVMax= 2.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 9.93D-01 3.64D-01 5.13D-01 3.68D-01 E= -2555.42146022635 Delta-E= -0.000000003385 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42146022635 IErMin= 6 ErrMin= 5.89D-07 ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-03 0.859D-01 0.608D-01 0.173D+00 0.327D+00 0.354D+00 Coeff: -0.457D-03 0.859D-01 0.608D-01 0.173D+00 0.327D+00 0.354D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=7.80D-06 DE=-3.39D-09 OVMax= 2.19D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 9.93D-01 3.75D-01 5.13D-01 5.48D-01 CP: 3.26D-01 E= -2555.42146022677 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42146022677 IErMin= 7 ErrMin= 3.09D-07 ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 8.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.262D-01 0.206D-01 0.709D-01 0.171D+00 0.297D+00 Coeff-Com: 0.414D+00 Coeff: -0.154D-03 0.262D-01 0.206D-01 0.709D-01 0.171D+00 0.297D+00 Coeff: 0.414D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=3.54D-06 DE=-4.15D-10 OVMax= 1.05D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.39D-09 CP: 1.00D+00 9.93D-01 3.71D-01 5.23D-01 4.92D-01 CP: 5.23D-01 4.35D-01 E= -2555.42146022701 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2555.42146022701 IErMin= 8 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-04 0.741D-02 0.686D-02 0.293D-01 0.856D-01 0.182D+00 Coeff-Com: 0.333D+00 0.356D+00 Coeff: -0.530D-04 0.741D-02 0.686D-02 0.293D-01 0.856D-01 0.182D+00 Coeff: 0.333D+00 0.356D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=1.11D-06 DE=-2.38D-10 OVMax= 3.29D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.87D-09 CP: 1.00D+00 9.93D-01 3.71D-01 5.27D-01 5.05D-01 CP: 4.70D-01 5.39D-01 4.52D-01 E= -2555.42146022675 Delta-E= 0.000000000256 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2555.42146022701 IErMin= 9 ErrMin= 4.93D-08 ErrMax= 4.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04 0.140D-02 0.186D-02 0.107D-01 0.368D-01 0.892D-01 Coeff-Com: 0.181D+00 0.270D+00 0.409D+00 Coeff: -0.157D-04 0.140D-02 0.186D-02 0.107D-01 0.368D-01 0.892D-01 Coeff: 0.181D+00 0.270D+00 0.409D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=2.18D-07 DE= 2.56D-10 OVMax= 5.98D-07 SCF Done: E(RB97D) = -2555.42146023 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0045 KE= 2.544064926257D+03 PE=-2.180939605508D+04 EE= 8.788794891477D+03 Leave Link 502 at Tue Oct 8 23:03:43 2013, MaxMem= 2147483648 cpu: 6847.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125504 LenP2D= 260152. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 23:03:50 2013, MaxMem= 2147483648 cpu: 47.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 23:03:50 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 23:14:42 2013, MaxMem= 2147483648 cpu: 5211.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91527879D-01-2.27052246D-01 1.13911575D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000046433 0.000013826 0.000028948 2 15 0.000017352 0.000001197 -0.000009815 3 6 -0.000005500 -0.000047352 -0.000025049 4 6 0.000002906 0.000021282 0.000016709 5 6 0.000000371 -0.000027357 0.000001378 6 1 0.000002832 -0.000014953 -0.000006884 7 6 -0.000000042 -0.000022186 -0.000009083 8 1 -0.000003921 -0.000005866 -0.000008235 9 6 0.000007440 0.000024206 0.000008667 10 1 -0.000006568 -0.000005727 -0.000003510 11 6 0.000008680 -0.000003156 -0.000005320 12 6 0.000008375 0.000054322 0.000002356 13 1 -0.000010261 0.000001151 -0.000009679 14 6 -0.000005769 0.000008979 0.000004770 15 1 -0.000008576 -0.000004870 0.000003761 16 1 0.000007101 -0.000016495 -0.000000658 17 1 0.000007475 0.000008855 0.000013377 18 6 -0.000004500 -0.000005854 -0.000012966 19 1 0.000001578 -0.000002422 -0.000012986 20 1 0.000009924 -0.000008322 -0.000001428 21 1 -0.000006670 -0.000007442 -0.000000276 22 6 -0.000016916 -0.000025161 -0.000021184 23 1 0.000042997 -0.000007286 0.000004009 24 6 -0.000010351 -0.000011582 -0.000005664 25 1 -0.000009779 0.000000596 -0.000002720 26 1 -0.000003435 0.000002096 -0.000005708 27 1 0.000006300 -0.000002579 -0.000005847 28 6 -0.000006222 -0.000016503 -0.000002695 29 1 0.000002896 -0.000008312 0.000005219 30 1 0.000004183 0.000007127 -0.000000351 31 1 0.000000761 0.000001561 0.000002247 32 6 -0.000052670 -0.000055017 -0.000018457 33 6 0.000018970 0.000042720 0.000061635 34 6 0.000010758 -0.000006881 0.000028344 35 1 0.000000657 0.000004666 0.000014680 36 6 -0.000003206 -0.000013429 0.000000405 37 1 -0.000009400 0.000003612 -0.000003782 38 6 0.000006468 0.000018963 -0.000014646 39 1 0.000004464 0.000006052 -0.000000527 40 6 -0.000021560 -0.000017350 0.000002289 41 6 -0.000060830 0.000029701 -0.000032436 42 1 0.000011539 0.000019263 -0.000014617 43 6 0.000030714 0.000003627 0.000000976 44 1 0.000017910 -0.000002254 -0.000002723 45 1 -0.000008960 0.000001177 0.000020411 46 1 0.000003746 -0.000013122 -0.000011139 47 6 0.000018543 -0.000000560 -0.000025205 48 1 -0.000012738 -0.000005034 -0.000003751 49 1 -0.000003987 -0.000003663 0.000006051 50 1 -0.000010714 0.000021570 -0.000005074 51 6 0.000023413 0.000020704 0.000028669 52 1 -0.000009229 -0.000033299 0.000030128 53 6 -0.000009805 0.000011083 -0.000010607 54 1 -0.000005556 0.000004232 -0.000012131 55 1 0.000000167 -0.000010146 -0.000000256 56 1 -0.000001178 -0.000000706 -0.000003976 57 6 -0.000005158 -0.000004305 -0.000015586 58 1 0.000010092 -0.000003754 0.000010012 59 1 0.000002567 -0.000015593 -0.000007224 60 1 0.000003340 -0.000013759 -0.000003435 61 15 0.000045756 -0.000033472 -0.000023102 62 6 -0.000063931 -0.000055174 0.000003225 63 6 0.000005555 0.000009849 -0.000012784 64 6 0.000008076 -0.000008868 0.000017270 65 1 0.000000966 -0.000002046 0.000002336 66 6 -0.000000718 -0.000003982 -0.000012817 67 1 0.000004560 0.000001750 0.000006013 68 6 -0.000000253 0.000018716 0.000018612 69 1 0.000001564 0.000012158 -0.000002953 70 6 -0.000017878 0.000035804 -0.000052840 71 6 -0.000014939 0.000040489 0.000010707 72 1 0.000003570 -0.000008460 -0.000021042 73 6 0.000016749 -0.000003777 0.000012272 74 1 0.000007999 -0.000001496 0.000002255 75 1 0.000008207 -0.000010359 -0.000007196 76 1 0.000005595 0.000028522 -0.000028204 77 6 -0.000001989 0.000012967 0.000002952 78 1 -0.000008705 0.000002416 0.000000447 79 1 -0.000001334 -0.000008995 -0.000005535 80 1 0.000013321 0.000008075 0.000016441 81 6 -0.000003296 -0.000009655 0.000020092 82 1 0.000016836 0.000017178 0.000019601 83 6 -0.000007088 -0.000008836 -0.000009632 84 1 0.000008050 0.000010778 0.000000154 85 1 -0.000000625 0.000013247 -0.000007130 86 1 -0.000000644 0.000002492 0.000025522 87 6 0.000006682 0.000008251 0.000014796 88 1 -0.000013111 0.000002040 0.000000560 89 1 0.000004226 0.000005739 -0.000012722 90 1 -0.000015812 -0.000012820 -0.000015685 91 6 -0.000007966 0.000023607 0.000011285 92 6 -0.000015512 0.000011440 0.000007334 93 6 0.000031126 -0.000022575 0.000002865 94 1 0.000006024 0.000005898 0.000003581 95 6 -0.000004117 -0.000003124 0.000005174 96 1 0.000008377 0.000002928 -0.000001485 97 6 0.000008315 0.000011235 -0.000004808 98 1 0.000004533 0.000001787 0.000006438 99 6 0.000027864 0.000002618 0.000030604 100 6 0.000022670 0.000016880 -0.000007560 101 1 -0.000007335 -0.000006238 0.000007244 102 6 -0.000000204 0.000006378 -0.000006343 103 1 0.000011533 0.000009598 0.000024002 104 1 -0.000003158 -0.000011437 0.000000925 105 1 0.000006509 -0.000015487 0.000002026 106 6 0.000014229 -0.000022338 -0.000012367 107 1 -0.000012250 -0.000003831 -0.000009495 108 1 0.000001905 0.000015374 0.000005210 109 1 -0.000004737 0.000000831 0.000000531 110 6 -0.000005249 -0.000019794 -0.000022398 111 1 -0.000020448 0.000007578 0.000021339 112 6 0.000004900 0.000010759 -0.000012258 113 1 0.000006969 -0.000006943 0.000005723 114 1 -0.000008468 0.000010468 0.000007113 115 1 -0.000001774 0.000002787 0.000005516 116 6 -0.000006023 -0.000002940 0.000011643 117 1 -0.000007628 0.000003810 -0.000004420 118 1 0.000003501 0.000014381 -0.000000559 119 1 0.000004442 0.000003544 0.000002114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063931 RMS 0.000015753 Leave Link 716 at Tue Oct 8 23:14:42 2013, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170239 RMS 0.000021292 Search for a local minimum. Step number 30 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21292D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 27 28 29 30 DE= -1.19D-06 DEPred=-7.26D-07 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.4142D-01 3.2961D-02 Trust test= 1.64D+00 RLast= 1.10D-02 DXMaxT set to 8.41D-02 ITU= 1 0 1 1 -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00162 0.00169 0.00217 0.00228 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00231 0.00232 0.00233 0.00237 0.00238 Eigenvalues --- 0.00246 0.00290 0.00379 0.00439 0.00515 Eigenvalues --- 0.00720 0.00820 0.00880 0.00898 0.01027 Eigenvalues --- 0.01107 0.01161 0.01220 0.01226 0.01231 Eigenvalues --- 0.01239 0.01296 0.01387 0.01533 0.01691 Eigenvalues --- 0.01716 0.01755 0.01863 0.01926 0.02006 Eigenvalues --- 0.02038 0.02044 0.02048 0.02051 0.02056 Eigenvalues --- 0.02057 0.02064 0.02078 0.02086 0.02088 Eigenvalues --- 0.02093 0.02102 0.02116 0.02128 0.02132 Eigenvalues --- 0.02153 0.02445 0.02747 0.03047 0.03130 Eigenvalues --- 0.03259 0.03600 0.03625 0.03641 0.03699 Eigenvalues --- 0.03757 0.03829 0.03891 0.03999 0.04244 Eigenvalues --- 0.04664 0.04789 0.04821 0.04863 0.04872 Eigenvalues --- 0.04895 0.04955 0.05002 0.05111 0.05249 Eigenvalues --- 0.05320 0.05353 0.05356 0.05365 0.05387 Eigenvalues --- 0.05395 0.05408 0.05412 0.05422 0.05441 Eigenvalues --- 0.05446 0.05460 0.05474 0.05483 0.05485 Eigenvalues --- 0.05494 0.05506 0.05519 0.05536 0.05551 Eigenvalues --- 0.05553 0.05557 0.05565 0.05571 0.05572 Eigenvalues --- 0.05577 0.05582 0.05583 0.05590 0.05597 Eigenvalues --- 0.05606 0.05615 0.05643 0.05656 0.05690 Eigenvalues --- 0.05738 0.05756 0.05912 0.06242 0.06924 Eigenvalues --- 0.07790 0.08288 0.09776 0.10935 0.13423 Eigenvalues --- 0.14192 0.15248 0.15607 0.15860 0.15989 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16006 0.16008 0.16015 0.16021 0.16031 Eigenvalues --- 0.16051 0.16068 0.16080 0.16092 0.16110 Eigenvalues --- 0.16141 0.16162 0.16200 0.16251 0.16309 Eigenvalues --- 0.16471 0.16717 0.16874 0.17080 0.17167 Eigenvalues --- 0.17348 0.17500 0.17783 0.18008 0.18303 Eigenvalues --- 0.18446 0.18609 0.18749 0.18946 0.19000 Eigenvalues --- 0.19292 0.20336 0.20964 0.21284 0.21921 Eigenvalues --- 0.22116 0.22137 0.22159 0.22406 0.22538 Eigenvalues --- 0.22839 0.23460 0.23475 0.23500 0.23538 Eigenvalues --- 0.24465 0.24727 0.24833 0.24880 0.24951 Eigenvalues --- 0.25021 0.25151 0.25565 0.26180 0.26679 Eigenvalues --- 0.27325 0.27897 0.27957 0.27991 0.28014 Eigenvalues --- 0.28045 0.28064 0.28109 0.28123 0.28165 Eigenvalues --- 0.28186 0.28205 0.28255 0.28293 0.28386 Eigenvalues --- 0.28391 0.28823 0.28933 0.29223 0.29548 Eigenvalues --- 0.29593 0.29672 0.30019 0.30144 0.30972 Eigenvalues --- 0.31226 0.31761 0.31978 0.33178 0.33248 Eigenvalues --- 0.33315 0.33350 0.33354 0.33358 0.33365 Eigenvalues --- 0.33371 0.33389 0.33391 0.33397 0.33401 Eigenvalues --- 0.33403 0.33410 0.33412 0.33415 0.33418 Eigenvalues --- 0.33422 0.33425 0.33430 0.33433 0.33436 Eigenvalues --- 0.33439 0.33444 0.33445 0.33449 0.33467 Eigenvalues --- 0.33477 0.33491 0.33495 0.33496 0.33502 Eigenvalues --- 0.33512 0.33526 0.33539 0.33547 0.33559 Eigenvalues --- 0.33587 0.33617 0.33676 0.33703 0.33757 Eigenvalues --- 0.33775 0.33806 0.33857 0.33887 0.33893 Eigenvalues --- 0.33920 0.34056 0.34130 0.34231 0.34335 Eigenvalues --- 0.34539 0.34552 0.34553 0.34560 0.34577 Eigenvalues --- 0.34597 0.34615 0.34647 0.34650 0.34692 Eigenvalues --- 0.34731 0.34785 0.34839 0.34948 0.35629 Eigenvalues --- 0.35708 0.38190 0.38695 0.38923 0.39328 Eigenvalues --- 0.40211 0.40460 0.41511 0.42265 0.42340 Eigenvalues --- 0.42747 0.42849 0.43008 0.44395 0.44471 Eigenvalues --- 0.44525 0.44562 0.44604 0.44736 0.45017 Eigenvalues --- 0.45682 0.45769 0.45814 0.45910 0.51146 Eigenvalues --- 0.54756 0.60959 0.76052 0.98805 1.16163 Eigenvalues --- 2.71420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.25562790D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.70D-06 SmlDif= 1.00D-05 RMS Error= 0.4031179609D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.51927 0.39484 0.04137 0.02448 0.02005 Iteration 1 RMS(Cart)= 0.00108243 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 5.89D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90657 -0.00001 -0.00028 0.00014 -0.00014 4.90643 R2 4.64159 -0.00006 -0.00005 -0.00020 -0.00026 4.64133 R3 3.55412 0.00000 -0.00016 0.00009 -0.00008 3.55405 R4 3.54002 0.00001 -0.00021 0.00024 0.00004 3.54006 R5 2.69340 0.00004 0.00004 0.00004 0.00007 2.69347 R6 2.68731 0.00005 0.00003 -0.00001 0.00003 2.68734 R7 2.64653 0.00000 -0.00001 0.00002 0.00001 2.64654 R8 2.88208 0.00006 0.00006 0.00002 0.00008 2.88217 R9 2.05512 -0.00001 -0.00001 0.00000 -0.00001 2.05511 R10 2.63308 -0.00001 -0.00003 0.00004 0.00001 2.63309 R11 2.05816 -0.00001 -0.00001 0.00000 0.00000 2.05815 R12 2.62865 -0.00003 -0.00002 -0.00001 -0.00003 2.62863 R13 2.05760 0.00000 -0.00001 0.00001 0.00000 2.05760 R14 2.65104 -0.00001 -0.00003 0.00003 0.00000 2.65104 R15 2.88300 0.00002 0.00004 -0.00001 0.00002 2.88302 R16 2.07149 0.00001 0.00000 0.00000 0.00000 2.07149 R17 2.91453 -0.00002 -0.00005 0.00003 -0.00002 2.91452 R18 2.90709 -0.00003 -0.00001 -0.00006 -0.00007 2.90702 R19 2.07626 -0.00001 -0.00001 -0.00001 -0.00002 2.07624 R20 2.07571 -0.00001 0.00001 -0.00005 -0.00004 2.07567 R21 2.07624 -0.00002 0.00001 -0.00005 -0.00003 2.07620 R22 2.07423 -0.00001 0.00000 -0.00002 -0.00002 2.07420 R23 2.07569 -0.00001 0.00000 -0.00002 -0.00002 2.07567 R24 2.07601 -0.00001 0.00000 -0.00002 -0.00002 2.07599 R25 2.05931 -0.00005 -0.00003 -0.00002 -0.00004 2.05927 R26 2.91182 -0.00001 -0.00005 0.00005 0.00000 2.91182 R27 2.91513 -0.00001 0.00000 -0.00002 -0.00001 2.91512 R28 2.07679 -0.00001 0.00001 -0.00003 -0.00002 2.07677 R29 2.07611 0.00000 -0.00001 0.00000 0.00000 2.07611 R30 2.06906 -0.00001 0.00000 -0.00002 -0.00002 2.06905 R31 2.07520 -0.00001 0.00000 -0.00002 -0.00002 2.07518 R32 2.07681 -0.00001 0.00000 -0.00003 -0.00003 2.07678 R33 2.07426 0.00000 0.00000 0.00000 0.00000 2.07426 R34 2.68816 -0.00010 -0.00006 -0.00003 -0.00009 2.68807 R35 2.69398 0.00002 -0.00002 0.00008 0.00006 2.69403 R36 2.64937 0.00003 0.00000 0.00005 0.00004 2.64941 R37 2.87234 0.00005 0.00010 -0.00003 0.00008 2.87242 R38 2.05497 -0.00001 -0.00001 0.00001 -0.00001 2.05496 R39 2.63014 -0.00001 -0.00002 0.00002 0.00000 2.63013 R40 2.05777 0.00000 -0.00001 0.00001 0.00000 2.05777 R41 2.62791 0.00000 0.00002 -0.00002 0.00000 2.62791 R42 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R43 2.64814 -0.00003 -0.00006 0.00005 -0.00001 2.64812 R44 2.88855 -0.00001 -0.00002 0.00006 0.00004 2.88858 R45 2.08145 0.00003 -0.00007 0.00012 0.00005 2.08150 R46 2.90324 -0.00005 0.00003 -0.00015 -0.00012 2.90312 R47 2.90769 0.00000 0.00004 -0.00006 -0.00002 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D250 2.03257 0.00002 0.00040 -0.00047 -0.00006 2.03251 D251 -2.11018 0.00001 0.00035 -0.00054 -0.00018 -2.11036 D252 3.10551 -0.00001 0.00044 -0.00103 -0.00059 3.10493 D253 -1.09595 0.00001 0.00047 -0.00090 -0.00043 -1.09638 D254 1.04448 0.00000 0.00042 -0.00097 -0.00055 1.04393 D255 -3.12636 0.00000 -0.00002 0.00011 0.00009 -3.12627 D256 0.02811 0.00001 0.00008 0.00003 0.00011 0.02821 D257 0.00603 0.00000 0.00001 0.00002 0.00003 0.00606 D258 -3.12268 0.00001 0.00010 -0.00007 0.00004 -3.12264 D259 3.11786 -0.00001 -0.00007 -0.00010 -0.00017 3.11769 D260 -0.01893 0.00000 0.00002 0.00000 0.00002 -0.01891 D261 -0.01085 0.00000 0.00002 -0.00018 -0.00016 -0.01101 D262 3.13555 0.00000 0.00011 -0.00008 0.00003 3.13558 D263 -0.02733 -0.00001 -0.00026 0.00015 -0.00010 -0.02744 D264 3.12212 -0.00001 -0.00012 -0.00014 -0.00027 3.12185 D265 3.11902 0.00000 -0.00017 0.00025 0.00008 3.11910 D266 -0.01471 0.00000 -0.00003 -0.00005 -0.00008 -0.01480 D267 0.16396 0.00001 0.00022 0.00033 0.00056 0.16452 D268 -1.91152 0.00000 0.00017 0.00039 0.00056 -1.91096 D269 2.21429 0.00000 0.00016 0.00033 0.00049 2.21478 D270 -2.98591 0.00001 0.00008 0.00065 0.00073 -2.98519 D271 1.22179 0.00000 0.00002 0.00070 0.00073 1.22252 D272 -0.93559 0.00000 0.00002 0.00064 0.00066 -0.93493 D273 -1.00593 -0.00001 0.00002 -0.00057 -0.00055 -1.00648 D274 -3.10795 -0.00001 0.00003 -0.00060 -0.00058 -3.10852 D275 1.09736 -0.00001 0.00003 -0.00056 -0.00053 1.09683 D276 1.08235 0.00000 0.00009 -0.00055 -0.00046 1.08189 D277 -1.01967 0.00000 0.00010 -0.00059 -0.00048 -1.02015 D278 -3.09755 0.00001 0.00010 -0.00054 -0.00044 -3.09798 D279 3.12505 0.00000 0.00010 -0.00050 -0.00040 3.12464 D280 1.02303 0.00000 0.00011 -0.00053 -0.00043 1.02260 D281 -1.05485 0.00001 0.00011 -0.00049 -0.00038 -1.05523 D282 -3.13699 0.00000 0.00061 -0.00042 0.00018 -3.13681 D283 1.05993 0.00000 0.00058 -0.00045 0.00014 1.06007 D284 -1.05740 -0.00001 0.00059 -0.00045 0.00015 -1.05726 D285 1.07172 0.00001 0.00058 -0.00036 0.00022 1.07194 D286 -1.01454 0.00000 0.00055 -0.00038 0.00017 -1.01437 D287 -3.13187 0.00000 0.00056 -0.00038 0.00018 -3.13169 D288 -0.97793 0.00001 0.00060 -0.00051 0.00009 -0.97784 D289 -3.06419 0.00000 0.00057 -0.00053 0.00004 -3.06415 D290 1.10166 0.00000 0.00058 -0.00053 0.00005 1.10171 D291 -1.09670 0.00000 0.00007 -0.00005 0.00002 -1.09668 D292 3.10846 0.00000 0.00009 0.00000 0.00009 3.10854 D293 1.00476 0.00000 0.00010 -0.00007 0.00002 1.00479 D294 3.11723 0.00000 0.00002 0.00006 0.00008 3.11731 D295 1.03920 0.00000 0.00003 0.00011 0.00014 1.03935 D296 -1.06449 0.00000 0.00005 0.00003 0.00008 -1.06441 D297 1.07981 0.00000 0.00004 0.00005 0.00010 1.07991 D298 -0.99822 0.00001 0.00006 0.00010 0.00016 -0.99806 D299 -3.10191 0.00000 0.00007 0.00003 0.00010 -3.10182 D300 -0.90833 0.00000 -0.00009 0.00017 0.00008 -0.90826 D301 -3.00605 0.00000 -0.00008 0.00016 0.00008 -3.00596 D302 1.20134 0.00000 -0.00009 0.00018 0.00010 1.20143 D303 1.15198 0.00000 -0.00012 0.00011 -0.00001 1.15197 D304 -0.94573 0.00000 -0.00011 0.00010 -0.00001 -0.94574 D305 -3.02153 0.00000 -0.00012 0.00013 0.00001 -3.02152 D306 -3.07692 0.00000 -0.00011 0.00012 0.00001 -3.07690 D307 1.10856 0.00000 -0.00009 0.00011 0.00002 1.10857 D308 -0.96725 0.00000 -0.00010 0.00014 0.00003 -0.96721 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005888 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-5.270560D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 23:14:43 2013, MaxMem= 2147483648 cpu: 11.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.79D-04 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 50 0 0.105833 -0.558366 -1.487643 2 15 0 1.867280 0.366019 0.180873 3 6 0 3.202999 0.460892 -1.139719 4 6 0 3.602108 1.756240 -1.580547 5 6 0 4.634356 1.875421 -2.519499 6 1 0 4.942846 2.862741 -2.855253 7 6 0 5.286440 0.751221 -3.021932 8 1 0 6.100547 0.862921 -3.736740 9 6 0 4.881020 -0.514490 -2.611427 10 1 0 5.376968 -1.395318 -3.016072 11 6 0 3.834682 -0.686792 -1.692985 12 6 0 2.902717 3.018000 -1.085594 13 1 0 2.525823 2.806688 -0.078160 14 6 0 1.672362 3.321153 -1.964798 15 1 0 1.975635 3.482863 -3.008358 16 1 0 1.154940 4.221527 -1.606922 17 1 0 0.957834 2.486877 -1.941731 18 6 0 3.810455 4.255537 -0.980872 19 1 0 4.720278 4.032188 -0.408936 20 1 0 3.267586 5.063824 -0.472497 21 1 0 4.108111 4.631297 -1.969334 22 6 0 3.441026 -2.122394 -1.358881 23 1 0 2.555517 -2.097987 -0.724244 24 6 0 4.547163 -2.840191 -0.561696 25 1 0 5.472826 -2.892921 -1.151713 26 1 0 4.235110 -3.865341 -0.319473 27 1 0 4.756108 -2.313070 0.374936 28 6 0 3.065809 -2.921058 -2.624191 29 1 0 2.272659 -2.414032 -3.189657 30 1 0 2.707924 -3.920986 -2.341646 31 1 0 3.930942 -3.046482 -3.288003 32 6 0 2.643875 -0.800556 1.423983 33 6 0 2.131096 -2.072237 1.802532 34 6 0 2.825371 -2.841364 2.747020 35 1 0 2.430437 -3.812875 3.034631 36 6 0 4.013946 -2.395002 3.317259 37 1 0 4.546308 -3.015868 4.036195 38 6 0 4.505440 -1.142782 2.964789 39 1 0 5.427926 -0.779242 3.414006 40 6 0 3.834506 -0.323952 2.046594 41 6 0 0.827656 -2.633547 1.258081 42 1 0 0.665575 -2.175505 0.269553 43 6 0 -0.352818 -2.215237 2.147800 44 1 0 -0.218814 -2.628385 3.156957 45 1 0 -1.298630 -2.591891 1.740609 46 1 0 -0.426003 -1.124585 2.225570 47 6 0 0.824705 -4.153510 1.018868 48 1 0 1.697587 -4.464782 0.431474 49 1 0 -0.085466 -4.433330 0.472229 50 1 0 0.826492 -4.712622 1.963773 51 6 0 4.445231 1.051375 1.778221 52 1 0 3.758728 1.614293 1.140739 53 6 0 5.788047 0.936631 1.031595 54 1 0 6.519110 0.383084 1.637594 55 1 0 6.196582 1.936894 0.832227 56 1 0 5.660670 0.418366 0.075151 57 6 0 4.596902 1.867784 3.077673 58 1 0 3.632869 1.961733 3.594345 59 1 0 4.968056 2.875083 2.843288 60 1 0 5.310274 1.397281 3.767475 61 15 0 -1.881092 0.179780 -0.246825 62 6 0 -3.440279 -0.315918 -1.098141 63 6 0 -4.358046 0.699375 -1.486261 64 6 0 -5.560569 0.336154 -2.103607 65 1 0 -6.266138 1.115411 -2.386403 66 6 0 -5.858817 -0.997630 -2.372282 67 1 0 -6.794595 -1.263698 -2.861724 68 6 0 -4.950096 -1.988654 -2.012782 69 1 0 -5.182640 -3.030006 -2.226944 70 6 0 -3.745366 -1.681588 -1.364403 71 6 0 -4.093909 2.178842 -1.242899 72 1 0 -3.050962 2.273402 -0.923911 73 6 0 -4.985230 2.725977 -0.111869 74 1 0 -6.046169 2.638449 -0.385514 75 1 0 -4.761870 3.786310 0.067511 76 1 0 -4.818231 2.175626 0.820099 77 6 0 -4.242492 3.019768 -2.524601 78 1 0 -3.603700 2.628668 -3.326989 79 1 0 -3.952709 4.059903 -2.321405 80 1 0 -5.280311 3.025604 -2.883527 81 6 0 -2.841570 -2.852483 -0.985109 82 1 0 -2.036300 -2.463942 -0.352809 83 6 0 -3.576504 -3.934205 -0.166891 84 1 0 -4.047698 -3.506155 0.724913 85 1 0 -2.861890 -4.704855 0.152976 86 1 0 -4.355774 -4.427465 -0.762342 87 6 0 -2.195515 -3.479710 -2.236209 88 1 0 -2.966135 -3.912321 -2.888804 89 1 0 -1.499269 -4.279862 -1.946737 90 1 0 -1.641876 -2.729360 -2.814979 91 6 0 -2.345864 1.016366 1.336131 92 6 0 -1.867276 2.324382 1.630635 93 6 0 -2.381871 2.993145 2.750096 94 1 0 -2.028107 3.999614 2.964028 95 6 0 -3.333353 2.409669 3.579881 96 1 0 -3.727383 2.956392 4.435207 97 6 0 -3.764078 1.113756 3.313094 98 1 0 -4.491542 0.640696 3.969575 99 6 0 -3.277703 0.392548 2.215310 100 6 0 -0.830627 3.078554 0.801100 101 1 0 -0.489852 2.429972 -0.012531 102 6 0 -1.425055 4.360147 0.178735 103 1 0 -2.294651 4.144730 -0.451439 104 1 0 -0.667137 4.861365 -0.437746 105 1 0 -1.739684 5.059911 0.964889 106 6 0 0.402209 3.438597 1.656113 107 1 0 1.131626 3.983331 1.043683 108 1 0 0.885494 2.534864 2.043154 109 1 0 0.119873 4.083584 2.499016 110 6 0 -3.799234 -1.028092 2.034707 111 1 0 -3.213445 -1.503249 1.244605 112 6 0 -5.282224 -1.028405 1.612474 113 1 0 -5.895072 -0.576539 2.404879 114 1 0 -5.634039 -2.056602 1.453680 115 1 0 -5.435910 -0.464094 0.687999 116 6 0 -3.611293 -1.878981 3.308095 117 1 0 -2.576306 -1.840425 3.664596 118 1 0 -3.869136 -2.925432 3.094700 119 1 0 -4.268301 -1.531488 4.116181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749425 0.0418141 0.0392576 Leave Link 202 at Tue Oct 8 23:14:44 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.4436821962 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3393022810 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.1043799153 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 23:14:44 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125503 LenP2D= 260151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 23:14:56 2013, MaxMem= 2147483648 cpu: 99.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 23:14:57 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000054 -0.000030 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 23:15:08 2013, MaxMem= 2147483648 cpu: 85.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.42145573908 DIIS: error= 2.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42145573908 IErMin= 1 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=2.39D-04 OVMax= 2.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 E= -2555.42146047106 Delta-E= -0.000004731977 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42146047106 IErMin= 2 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-02 0.993D+00 Coeff: 0.739D-02 0.993D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=9.57D-05 DE=-4.73D-06 OVMax= 1.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.77D-07 CP: 1.00D+00 9.27D-01 E= -2555.42146036919 Delta-E= 0.000000101871 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42146047106 IErMin= 2 ErrMin= 2.07D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.683D+00 0.319D+00 Coeff: -0.204D-02 0.683D+00 0.319D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=5.01D-05 DE= 1.02D-07 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 9.60D-01 4.65D-01 E= -2555.42146049554 Delta-E= -0.000000126351 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42146049554 IErMin= 4 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.387D+00 0.222D+00 0.393D+00 Coeff: -0.179D-02 0.387D+00 0.222D+00 0.393D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=1.79D-05 DE=-1.26D-07 OVMax= 3.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 9.68D-01 4.06D-01 4.75D-01 E= -2555.42146050306 Delta-E= -0.000000007525 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42146050306 IErMin= 5 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-10 BMatP= 7.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-03 0.169D+00 0.108D+00 0.273D+00 0.451D+00 Coeff: -0.839D-03 0.169D+00 0.108D+00 0.273D+00 0.451D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=5.23D-06 DE=-7.53D-09 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 9.69D-01 4.04D-01 5.06D-01 5.13D-01 E= -2555.42146050377 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42146050377 IErMin= 6 ErrMin= 3.48D-07 ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 8.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-03 0.850D-01 0.571D-01 0.166D+00 0.355D+00 0.338D+00 Coeff: -0.443D-03 0.850D-01 0.571D-01 0.166D+00 0.355D+00 0.338D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.16D-06 DE=-7.09D-10 OVMax= 9.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.10D-09 CP: 1.00D+00 9.68D-01 4.12D-01 4.85D-01 6.16D-01 CP: 3.52D-01 E= -2555.42146050431 Delta-E= -0.000000000544 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42146050431 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.243D-01 0.182D-01 0.632D-01 0.171D+00 0.287D+00 Coeff-Com: 0.437D+00 Coeff: -0.138D-03 0.243D-01 0.182D-01 0.632D-01 0.171D+00 0.287D+00 Coeff: 0.437D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=1.98D-06 DE=-5.44D-10 OVMax= 5.91D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.92D-09 CP: 1.00D+00 9.68D-01 4.13D-01 5.01D-01 5.65D-01 CP: 5.41D-01 3.31D-01 E= -2555.42146050382 Delta-E= 0.000000000491 Rises=F Damp=F DIIS: error= 8.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2555.42146050431 IErMin= 8 ErrMin= 8.36D-08 ErrMax= 8.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 4.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-04 0.593D-02 0.550D-02 0.244D-01 0.806D-01 0.176D+00 Coeff-Com: 0.359D+00 0.349D+00 Coeff: -0.453D-04 0.593D-02 0.550D-02 0.244D-01 0.806D-01 0.176D+00 Coeff: 0.359D+00 0.349D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=8.78D-07 DE= 4.91D-10 OVMax= 2.66D-06 SCF Done: E(RB97D) = -2555.42146050 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0045 KE= 2.544065669214D+03 PE=-2.180937613713D+04 EE= 8.788784627499D+03 Leave Link 502 at Tue Oct 8 23:27:52 2013, MaxMem= 2147483648 cpu: 6100.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125503 LenP2D= 260151. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 23:27:59 2013, MaxMem= 2147483648 cpu: 46.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 23:27:59 2013, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Tue Oct 8 23:38:48 2013, MaxMem= 2147483648 cpu: 5189.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91219581D-01-2.27195891D-01 1.13825604D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000009777 0.000014723 0.000019415 2 15 0.000011802 0.000007449 0.000008829 3 6 -0.000012537 -0.000025734 0.000003624 4 6 0.000003203 0.000009097 0.000007486 5 6 -0.000000516 -0.000019605 -0.000005026 6 1 0.000003800 -0.000009212 -0.000003695 7 6 -0.000004129 -0.000012997 -0.000003455 8 1 -0.000002931 -0.000005037 -0.000004444 9 6 0.000003321 0.000014916 0.000004287 10 1 -0.000004407 -0.000002591 -0.000001841 11 6 0.000012878 0.000000693 0.000002909 12 6 0.000005480 0.000023070 0.000001033 13 1 -0.000000504 -0.000008592 -0.000002957 14 6 -0.000000723 -0.000003611 0.000003430 15 1 -0.000002469 -0.000003695 0.000002745 16 1 0.000001792 -0.000006743 0.000001507 17 1 0.000003576 0.000000992 0.000003294 18 6 -0.000001158 -0.000008089 -0.000003690 19 1 0.000003803 -0.000002103 -0.000004481 20 1 0.000006462 -0.000003136 -0.000000105 21 1 0.000000366 -0.000006391 -0.000002570 22 6 -0.000002687 -0.000014467 -0.000007966 23 1 0.000010425 -0.000006646 0.000001395 24 6 -0.000010124 -0.000005900 -0.000002508 25 1 -0.000001086 -0.000000287 -0.000004054 26 1 -0.000003403 0.000001026 -0.000005033 27 1 0.000004847 -0.000004044 -0.000004339 28 6 -0.000009223 -0.000009120 -0.000002731 29 1 0.000000006 -0.000005071 0.000000265 30 1 0.000000996 -0.000000038 -0.000001932 31 1 -0.000003079 -0.000002297 0.000000228 32 6 -0.000018214 -0.000035101 -0.000008877 33 6 0.000011780 0.000027514 0.000041643 34 6 0.000004604 -0.000005072 0.000008866 35 1 -0.000000673 0.000000960 -0.000000654 36 6 -0.000002492 -0.000006888 -0.000008604 37 1 -0.000004831 0.000001635 -0.000004854 38 6 0.000004077 0.000011977 -0.000015410 39 1 0.000003238 -0.000001626 -0.000004103 40 6 -0.000022950 -0.000012772 0.000000265 41 6 -0.000036893 0.000001494 -0.000011120 42 1 0.000002755 0.000002788 -0.000000684 43 6 0.000019970 0.000011057 -0.000006921 44 1 0.000010112 -0.000002032 -0.000000962 45 1 -0.000003125 0.000000584 0.000009472 46 1 -0.000003982 0.000000590 -0.000007475 47 6 0.000019125 -0.000001278 -0.000014950 48 1 -0.000008008 -0.000005681 -0.000005527 49 1 -0.000005415 -0.000001623 0.000002829 50 1 -0.000010677 0.000009054 0.000005103 51 6 0.000019207 0.000005450 0.000005690 52 1 0.000000143 -0.000003102 -0.000010235 53 6 -0.000003361 0.000004730 -0.000010361 54 1 -0.000005561 -0.000001574 -0.000004002 55 1 0.000001659 -0.000006501 0.000000709 56 1 0.000001757 -0.000005881 -0.000001132 57 6 -0.000002637 -0.000000237 -0.000009291 58 1 0.000003569 -0.000000972 0.000006714 59 1 0.000004845 -0.000007911 -0.000002717 60 1 0.000003043 -0.000004165 -0.000000464 61 15 0.000008921 0.000005176 -0.000026501 62 6 -0.000018881 -0.000019152 -0.000002696 63 6 0.000008594 0.000003432 -0.000012138 64 6 0.000003068 -0.000006102 0.000019677 65 1 0.000000985 0.000001520 0.000002568 66 6 -0.000003271 -0.000003408 -0.000001094 67 1 0.000002579 0.000002710 0.000005623 68 6 -0.000008763 0.000006894 0.000017931 69 1 -0.000003708 -0.000001470 0.000004518 70 6 0.000010716 0.000025165 -0.000034611 71 6 -0.000011663 0.000015101 0.000016459 72 1 -0.000001247 -0.000002666 -0.000007069 73 6 0.000017654 -0.000002218 0.000007244 74 1 0.000001155 0.000001306 0.000001197 75 1 0.000005178 -0.000001865 -0.000000908 76 1 -0.000000476 0.000005491 -0.000001060 77 6 0.000000658 0.000003355 -0.000000215 78 1 -0.000002042 0.000000899 0.000000707 79 1 0.000000609 -0.000002141 0.000000248 80 1 0.000006121 0.000004952 0.000006793 81 6 -0.000018763 -0.000014627 0.000012248 82 1 -0.000007220 -0.000003824 0.000000308 83 6 -0.000002137 0.000003868 -0.000003093 84 1 -0.000002514 0.000006828 -0.000000613 85 1 -0.000000711 0.000007065 -0.000002317 86 1 -0.000003238 0.000009689 0.000000633 87 6 0.000007461 0.000008684 0.000007644 88 1 -0.000007464 -0.000000446 -0.000000021 89 1 -0.000000596 0.000000678 -0.000006561 90 1 -0.000009470 -0.000004648 -0.000005491 91 6 0.000000187 0.000016485 0.000005993 92 6 -0.000016336 -0.000004516 0.000013638 93 6 0.000017376 -0.000004631 -0.000008924 94 1 0.000003756 0.000002719 0.000001936 95 6 0.000001942 0.000001363 0.000000124 96 1 0.000006869 0.000001856 0.000001600 97 6 0.000007812 0.000008881 -0.000009082 98 1 0.000002740 0.000004898 0.000004297 99 6 0.000011665 0.000002861 0.000024641 100 6 0.000011542 0.000012628 -0.000007163 101 1 -0.000005064 0.000000999 0.000004999 102 6 0.000001333 -0.000002418 0.000001311 103 1 0.000006417 0.000002510 0.000005910 104 1 0.000005931 -0.000003568 0.000000414 105 1 0.000004190 -0.000008770 0.000004383 106 6 0.000013035 -0.000008876 -0.000006512 107 1 -0.000005858 0.000000546 -0.000004362 108 1 0.000002196 0.000003690 0.000004078 109 1 0.000000152 0.000001845 0.000003749 110 6 -0.000008004 -0.000001238 -0.000014051 111 1 -0.000000211 0.000008116 0.000007254 112 6 0.000000731 0.000010237 -0.000001780 113 1 -0.000001661 -0.000000670 0.000007222 114 1 -0.000002141 0.000002548 0.000002936 115 1 -0.000005646 0.000000970 0.000005580 116 6 -0.000006528 0.000005642 0.000003693 117 1 -0.000004420 0.000005104 -0.000002263 118 1 0.000000967 0.000007695 -0.000001763 119 1 0.000000422 0.000000868 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041643 RMS 0.000008664 Leave Link 716 at Tue Oct 8 23:38:48 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074901 RMS 0.000009766 Search for a local minimum. Step number 31 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97664D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 27 28 29 30 31 DE= -2.77D-07 DEPred=-5.27D-07 R= 5.26D-01 Trust test= 5.26D-01 RLast= 6.79D-03 DXMaxT set to 8.41D-02 ITU= 0 1 0 1 1 -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00163 0.00185 0.00213 0.00227 0.00229 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00231 0.00231 0.00233 0.00235 0.00238 Eigenvalues --- 0.00249 0.00284 0.00382 0.00490 0.00537 Eigenvalues --- 0.00725 0.00822 0.00877 0.00905 0.01027 Eigenvalues --- 0.01113 0.01162 0.01222 0.01223 0.01238 Eigenvalues --- 0.01283 0.01329 0.01411 0.01541 0.01696 Eigenvalues --- 0.01731 0.01756 0.01874 0.01940 0.02013 Eigenvalues --- 0.02034 0.02039 0.02049 0.02050 0.02054 Eigenvalues --- 0.02058 0.02064 0.02081 0.02085 0.02093 Eigenvalues --- 0.02094 0.02113 0.02116 0.02129 0.02132 Eigenvalues --- 0.02189 0.02423 0.02767 0.03055 0.03193 Eigenvalues --- 0.03257 0.03614 0.03639 0.03668 0.03706 Eigenvalues --- 0.03754 0.03875 0.03964 0.03989 0.04319 Eigenvalues --- 0.04678 0.04790 0.04831 0.04846 0.04875 Eigenvalues --- 0.04895 0.04966 0.05019 0.05126 0.05300 Eigenvalues --- 0.05323 0.05356 0.05361 0.05376 0.05389 Eigenvalues --- 0.05397 0.05408 0.05412 0.05422 0.05425 Eigenvalues --- 0.05441 0.05460 0.05477 0.05480 0.05486 Eigenvalues --- 0.05498 0.05513 0.05519 0.05541 0.05552 Eigenvalues --- 0.05555 0.05561 0.05570 0.05571 0.05572 Eigenvalues --- 0.05576 0.05581 0.05590 0.05594 0.05598 Eigenvalues --- 0.05602 0.05609 0.05647 0.05668 0.05710 Eigenvalues --- 0.05737 0.05765 0.05926 0.06362 0.07073 Eigenvalues --- 0.07827 0.08334 0.09577 0.10889 0.13439 Eigenvalues --- 0.14478 0.15255 0.15669 0.15750 0.15899 Eigenvalues --- 0.15989 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16008 0.16013 0.16017 0.16028 Eigenvalues --- 0.16044 0.16058 0.16076 0.16100 0.16116 Eigenvalues --- 0.16133 0.16189 0.16194 0.16255 0.16272 Eigenvalues --- 0.16453 0.16743 0.16887 0.17094 0.17217 Eigenvalues --- 0.17241 0.17473 0.17707 0.18090 0.18355 Eigenvalues --- 0.18527 0.18608 0.18747 0.18960 0.19058 Eigenvalues --- 0.19318 0.20341 0.21271 0.21474 0.21928 Eigenvalues --- 0.22110 0.22121 0.22159 0.22414 0.22599 Eigenvalues --- 0.22947 0.23454 0.23498 0.23535 0.23542 Eigenvalues --- 0.24332 0.24649 0.24880 0.24899 0.24982 Eigenvalues --- 0.25027 0.25353 0.25459 0.26044 0.26232 Eigenvalues --- 0.27316 0.27893 0.27956 0.27981 0.28018 Eigenvalues --- 0.28046 0.28071 0.28111 0.28123 0.28154 Eigenvalues --- 0.28169 0.28203 0.28207 0.28296 0.28345 Eigenvalues --- 0.28417 0.28523 0.29073 0.29448 0.29578 Eigenvalues --- 0.29609 0.29792 0.29941 0.30139 0.30633 Eigenvalues --- 0.31281 0.31781 0.32457 0.33150 0.33261 Eigenvalues --- 0.33314 0.33352 0.33354 0.33364 0.33365 Eigenvalues --- 0.33378 0.33386 0.33394 0.33399 0.33402 Eigenvalues --- 0.33402 0.33408 0.33412 0.33414 0.33418 Eigenvalues --- 0.33423 0.33426 0.33430 0.33432 0.33436 Eigenvalues --- 0.33439 0.33443 0.33447 0.33451 0.33464 Eigenvalues --- 0.33477 0.33483 0.33496 0.33498 0.33505 Eigenvalues --- 0.33512 0.33517 0.33535 0.33545 0.33559 Eigenvalues --- 0.33569 0.33624 0.33664 0.33715 0.33740 Eigenvalues --- 0.33761 0.33803 0.33865 0.33890 0.33907 Eigenvalues --- 0.33997 0.34025 0.34135 0.34200 0.34271 Eigenvalues --- 0.34540 0.34552 0.34557 0.34560 0.34577 Eigenvalues --- 0.34603 0.34617 0.34650 0.34670 0.34686 Eigenvalues --- 0.34732 0.34802 0.34908 0.34945 0.35407 Eigenvalues --- 0.35672 0.38318 0.38684 0.38957 0.39368 Eigenvalues --- 0.40082 0.40831 0.41486 0.42327 0.42349 Eigenvalues --- 0.42491 0.43029 0.43524 0.44401 0.44468 Eigenvalues --- 0.44490 0.44586 0.44712 0.44726 0.44935 Eigenvalues --- 0.45697 0.45757 0.45780 0.45928 0.53075 Eigenvalues --- 0.54577 0.63005 0.76141 0.99188 1.16618 Eigenvalues --- 2.63505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.89168983D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.26D-06 SmlDif= 1.00D-05 RMS Error= 0.1904865590D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.92769 0.01596 0.02480 0.00875 0.02280 Iteration 1 RMS(Cart)= 0.00057275 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.04D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90643 0.00000 -0.00004 0.00003 -0.00001 4.90641 R2 4.64133 -0.00001 0.00000 -0.00005 -0.00005 4.64128 R3 3.55405 -0.00001 -0.00003 0.00004 0.00001 3.55405 R4 3.54006 -0.00002 -0.00004 0.00004 -0.00001 3.54005 R5 2.69347 0.00000 0.00000 0.00003 0.00003 2.69350 R6 2.68734 0.00002 0.00000 0.00003 0.00003 2.68737 R7 2.64654 -0.00001 0.00000 0.00000 0.00000 2.64655 R8 2.88217 0.00001 0.00001 0.00002 0.00003 2.88220 R9 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05511 R10 2.63309 -0.00001 0.00000 0.00000 0.00000 2.63308 R11 2.05815 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-0.00039 -1.01016 D236 -3.11145 -0.00001 0.00003 -0.00051 -0.00048 -3.11193 D237 2.99474 0.00000 -0.00001 0.00014 0.00013 2.99487 D238 -0.13390 0.00000 0.00000 0.00020 0.00021 -0.13370 D239 -0.05583 0.00000 -0.00003 0.00005 0.00002 -0.05581 D240 3.09872 0.00000 -0.00002 0.00011 0.00010 3.09881 D241 -2.98664 0.00000 0.00003 -0.00011 -0.00009 -2.98673 D242 0.14668 -0.00001 0.00000 -0.00030 -0.00029 0.14639 D243 0.06476 0.00000 0.00005 -0.00003 0.00002 0.06479 D244 -3.08510 0.00000 0.00002 -0.00021 -0.00018 -3.08528 D245 -3.12308 0.00000 0.00000 0.00006 0.00006 -3.12302 D246 0.00933 0.00000 0.00000 -0.00003 -0.00002 0.00931 D247 0.00661 0.00000 -0.00002 0.00001 -0.00001 0.00660 D248 3.13903 0.00000 -0.00001 -0.00008 -0.00009 3.13893 D249 -0.04937 0.00000 0.00007 -0.00003 0.00005 -0.04932 D250 2.03251 0.00001 0.00007 0.00011 0.00018 2.03269 D251 -2.11036 0.00000 0.00007 -0.00005 0.00002 -2.11034 D252 3.10493 0.00000 0.00009 0.00003 0.00012 3.10505 D253 -1.09638 0.00000 0.00008 0.00017 0.00025 -1.09613 D254 1.04393 0.00000 0.00008 0.00001 0.00009 1.04403 D255 -3.12627 0.00000 0.00000 0.00005 0.00004 -3.12623 D256 0.02821 0.00000 0.00001 -0.00002 -0.00001 0.02820 D257 0.00606 0.00000 0.00000 -0.00004 -0.00004 0.00602 D258 -3.12264 0.00000 0.00001 -0.00011 -0.00010 -3.12274 D259 3.11769 0.00000 0.00000 -0.00001 -0.00001 3.11768 D260 -0.01891 0.00000 0.00001 0.00005 0.00006 -0.01885 D261 -0.01101 0.00000 0.00001 -0.00008 -0.00007 -0.01107 D262 3.13558 0.00000 0.00002 -0.00002 0.00000 3.13558 D263 -0.02744 0.00000 -0.00004 -0.00002 -0.00006 -0.02750 D264 3.12185 0.00000 -0.00002 0.00015 0.00013 3.12198 D265 3.11910 0.00000 -0.00003 0.00003 0.00001 3.11911 D266 -0.01480 0.00000 0.00000 0.00020 0.00020 -0.01460 D267 0.16452 0.00000 -0.00002 -0.00006 -0.00008 0.16444 D268 -1.91096 -0.00001 -0.00002 -0.00009 -0.00011 -1.91108 D269 2.21478 0.00000 -0.00003 -0.00005 -0.00008 2.21470 D270 -2.98519 0.00000 -0.00004 -0.00024 -0.00028 -2.98547 D271 1.22252 -0.00001 -0.00004 -0.00027 -0.00032 1.22220 D272 -0.93493 0.00000 -0.00005 -0.00023 -0.00028 -0.93521 D273 -1.00648 0.00000 0.00003 -0.00039 -0.00036 -1.00684 D274 -3.10852 0.00000 0.00004 -0.00044 -0.00040 -3.10892 D275 1.09683 0.00000 0.00003 -0.00039 -0.00036 1.09647 D276 1.08189 0.00000 0.00004 -0.00032 -0.00028 1.08161 D277 -1.02015 0.00000 0.00004 -0.00036 -0.00032 -1.02047 D278 -3.09798 0.00000 0.00004 -0.00031 -0.00027 -3.09826 D279 3.12464 0.00000 0.00004 -0.00026 -0.00022 3.12442 D280 1.02260 0.00000 0.00004 -0.00030 -0.00026 1.02234 D281 -1.05523 0.00000 0.00004 -0.00026 -0.00022 -1.05545 D282 -3.13681 0.00000 0.00009 0.00014 0.00023 -3.13658 D283 1.06007 0.00000 0.00009 0.00008 0.00017 1.06024 D284 -1.05726 0.00000 0.00009 0.00006 0.00015 -1.05710 D285 1.07194 0.00000 0.00009 0.00010 0.00019 1.07213 D286 -1.01437 0.00000 0.00009 0.00005 0.00013 -1.01424 D287 -3.13169 0.00000 0.00009 0.00002 0.00011 -3.13158 D288 -0.97784 0.00000 0.00010 -0.00002 0.00008 -0.97776 D289 -3.06415 0.00000 0.00010 -0.00008 0.00002 -3.06413 D290 1.10171 0.00000 0.00010 -0.00010 0.00000 1.10171 D291 -1.09668 -0.00001 -0.00003 -0.00057 -0.00060 -1.09728 D292 3.10854 0.00000 -0.00003 -0.00049 -0.00052 3.10802 D293 1.00479 0.00000 -0.00002 -0.00057 -0.00059 1.00419 D294 3.11731 0.00000 -0.00003 -0.00051 -0.00054 3.11677 D295 1.03935 0.00000 -0.00003 -0.00043 -0.00046 1.03888 D296 -1.06441 0.00000 -0.00002 -0.00051 -0.00053 -1.06495 D297 1.07991 0.00000 -0.00002 -0.00053 -0.00056 1.07935 D298 -0.99806 0.00000 -0.00002 -0.00045 -0.00048 -0.99854 D299 -3.10182 0.00000 -0.00002 -0.00053 -0.00055 -3.10237 D300 -0.90826 0.00000 -0.00002 0.00044 0.00042 -0.90784 D301 -3.00596 0.00000 -0.00001 0.00044 0.00043 -3.00554 D302 1.20143 0.00000 -0.00002 0.00048 0.00046 1.20190 D303 1.15197 0.00000 -0.00002 0.00039 0.00036 1.15233 D304 -0.94574 0.00000 -0.00002 0.00039 0.00037 -0.94536 D305 -3.02152 0.00000 -0.00002 0.00043 0.00041 -3.02112 D306 -3.07690 0.00000 -0.00003 0.00044 0.00041 -3.07649 D307 1.10857 0.00000 -0.00002 0.00045 0.00042 1.10900 D308 -0.96721 0.00000 -0.00003 0.00048 0.00046 -0.96676 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003044 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-1.184389D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Oct 8 23:38:54 2013, MaxMem= 2147483648 cpu: 34.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.30D-05 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 50 0 0.105981 -0.558252 -1.487544 2 15 0 1.867394 0.366061 0.181039 3 6 0 3.203200 0.460859 -1.139475 4 6 0 3.602172 1.756287 -1.580249 5 6 0 4.634279 1.875574 -2.519346 6 1 0 4.942635 2.862924 -2.855121 7 6 0 5.286371 0.751458 -3.021953 8 1 0 6.100328 0.863253 -3.736914 9 6 0 4.881112 -0.514287 -2.611459 10 1 0 5.377056 -1.395053 -3.016240 11 6 0 3.834900 -0.686761 -1.692899 12 6 0 2.902699 3.017965 -1.085154 13 1 0 2.526421 2.806643 -0.077490 14 6 0 1.671773 3.320641 -1.963703 15 1 0 1.974421 3.482541 -3.007408 16 1 0 1.154176 4.220761 -1.605491 17 1 0 0.957616 2.486072 -1.940295 18 6 0 3.810128 4.255752 -0.981146 19 1 0 4.720519 4.032631 -0.410039 20 1 0 3.267457 5.063831 -0.472237 21 1 0 4.106785 4.631669 -1.969843 22 6 0 3.441431 -2.122476 -1.358966 23 1 0 2.555889 -2.098277 -0.724391 24 6 0 4.547617 -2.840202 -0.561786 25 1 0 5.473176 -2.893100 -1.151945 26 1 0 4.235502 -3.865282 -0.319342 27 1 0 4.756776 -2.312913 0.374692 28 6 0 3.066541 -2.921082 -2.624402 29 1 0 2.273416 -2.414126 -3.189955 30 1 0 2.708798 -3.921099 -2.342031 31 1 0 3.931816 -3.046272 -3.288079 32 6 0 2.643836 -0.800686 1.424078 33 6 0 2.131037 -2.072336 1.802451 34 6 0 2.825262 -2.841577 2.746907 35 1 0 2.430299 -3.813093 3.034457 36 6 0 4.013856 -2.395313 3.317189 37 1 0 4.546152 -3.016252 4.036108 38 6 0 4.505421 -1.143099 2.964770 39 1 0 5.427985 -0.779654 3.413900 40 6 0 3.834466 -0.324161 2.046699 41 6 0 0.827607 -2.633459 1.257700 42 1 0 0.665889 -2.175561 0.269007 43 6 0 -0.352900 -2.214695 2.147042 44 1 0 -0.218767 -2.627161 3.156452 45 1 0 -1.298653 -2.591783 1.740156 46 1 0 -0.426235 -1.124012 2.224054 47 6 0 0.824288 -4.153470 1.018803 48 1 0 1.697398 -4.465261 0.432030 49 1 0 -0.085677 -4.433133 0.471752 50 1 0 0.825288 -4.712242 1.963907 51 6 0 4.445300 1.051120 1.778220 52 1 0 3.758759 1.614042 1.140761 53 6 0 5.788029 0.936218 1.031500 54 1 0 6.519066 0.382733 1.637571 55 1 0 6.196619 1.936426 0.831963 56 1 0 5.660590 0.417783 0.075163 57 6 0 4.597196 1.867547 3.077623 58 1 0 3.633273 1.961608 3.594469 59 1 0 4.968406 2.874785 2.843113 60 1 0 5.310657 1.397028 3.767327 61 15 0 -1.881108 0.179614 -0.246876 62 6 0 -3.440320 -0.316047 -1.098192 63 6 0 -4.357808 0.699417 -1.486519 64 6 0 -5.560303 0.336398 -2.104022 65 1 0 -6.265677 1.115785 -2.386947 66 6 0 -5.858792 -0.997348 -2.372670 67 1 0 -6.794534 -1.263269 -2.862252 68 6 0 -4.950343 -1.988521 -2.012907 69 1 0 -5.183049 -3.029859 -2.226977 70 6 0 -3.745633 -1.681636 -1.364439 71 6 0 -4.093461 2.178818 -1.242879 72 1 0 -3.050566 2.273060 -0.923641 73 6 0 -4.984891 2.725913 -0.111959 74 1 0 -6.045773 2.638792 -0.385955 75 1 0 -4.761233 3.786116 0.067756 76 1 0 -4.818380 2.175248 0.819905 77 6 0 -4.241556 3.020047 -2.524434 78 1 0 -3.602859 2.628820 -3.326828 79 1 0 -3.951326 4.059999 -2.320986 80 1 0 -5.279320 3.026452 -2.883482 81 6 0 -2.842197 -2.852678 -0.984756 82 1 0 -2.036898 -2.464292 -0.352375 83 6 0 -3.577657 -3.934032 -0.166552 84 1 0 -4.048565 -3.505758 0.725289 85 1 0 -2.863445 -4.705096 0.153195 86 1 0 -4.357235 -4.426784 -0.762005 87 6 0 -2.196246 -3.480277 -2.235723 88 1 0 -2.966981 -3.912999 -2.888110 89 1 0 -1.500043 -4.280425 -1.946158 90 1 0 -1.642641 -2.730121 -2.814750 91 6 0 -2.345890 1.016343 1.336022 92 6 0 -1.867207 2.324326 1.630481 93 6 0 -2.381673 2.993136 2.749953 94 1 0 -2.027869 3.999609 2.963813 95 6 0 -3.333154 2.409762 3.579806 96 1 0 -3.727113 2.956542 4.435124 97 6 0 -3.764012 1.113894 3.313040 98 1 0 -4.491468 0.640907 3.969580 99 6 0 -3.277725 0.392616 2.215266 100 6 0 -0.830648 3.078512 0.800864 101 1 0 -0.489994 2.430012 -0.012877 102 6 0 -1.425136 4.360242 0.178884 103 1 0 -2.294675 4.145030 -0.451421 104 1 0 -0.667204 4.861725 -0.437347 105 1 0 -1.739830 5.059653 0.965319 106 6 0 0.402278 3.438437 1.655782 107 1 0 1.131516 3.983381 1.043355 108 1 0 0.885711 2.534699 2.042595 109 1 0 0.120029 4.083247 2.498853 110 6 0 -3.799553 -1.027930 2.034600 111 1 0 -3.213965 -1.503015 1.244313 112 6 0 -5.282648 -1.027941 1.612721 113 1 0 -5.895234 -0.576623 2.405635 114 1 0 -5.634533 -2.056026 1.453362 115 1 0 -5.436591 -0.462994 0.688686 116 6 0 -3.611543 -1.879086 3.307797 117 1 0 -2.576593 -1.840483 3.664379 118 1 0 -3.869230 -2.925503 3.094070 119 1 0 -4.268655 -1.531931 4.115940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749454 0.0418141 0.0392569 Leave Link 202 at Tue Oct 8 23:38:57 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.4986971406 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3393243919 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.1593727487 Hartrees. No density basis found on file 724. Leave Link 301 at Tue Oct 8 23:38:57 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125503 LenP2D= 260153. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Oct 8 23:39:11 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 8 23:39:12 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000005 0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Oct 8 23:39:23 2013, MaxMem= 2147483648 cpu: 84.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.42145919646 DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42145919646 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 9.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.20D-04 OVMax= 1.59D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 E= -2555.42146064689 Delta-E= -0.000001450429 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42146064689 IErMin= 2 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 9.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01 0.984D+00 Coeff: 0.163D-01 0.984D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=1.21D-04 DE=-1.45D-06 OVMax= 2.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 1.00D+00 9.15D-01 E= -2555.42146051930 Delta-E= 0.000000127589 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42146064689 IErMin= 2 ErrMin= 1.68D-06 ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-03 0.742D+00 0.259D+00 Coeff: -0.617D-03 0.742D+00 0.259D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=9.36D-05 DE= 1.28D-07 OVMax= 2.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 9.69D-01 3.21D-01 E= -2555.42146065653 Delta-E= -0.000000137235 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42146065653 IErMin= 2 ErrMin= 1.68D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.477D+00 0.201D+00 0.324D+00 Coeff: -0.206D-02 0.477D+00 0.201D+00 0.324D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.97D-05 DE=-1.37D-07 OVMax= 6.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 9.74D-01 3.19D-01 3.23D-01 E= -2555.42146066537 Delta-E= -0.000000008833 Rises=F Damp=F DIIS: error= 8.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42146066537 IErMin= 5 ErrMin= 8.97D-07 ErrMax= 8.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-10 BMatP= 7.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.260D+00 0.117D+00 0.255D+00 0.369D+00 Coeff: -0.137D-02 0.260D+00 0.117D+00 0.255D+00 0.369D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=5.00D-06 DE=-8.83D-09 OVMax= 1.64D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 9.74D-01 3.17D-01 3.97D-01 3.85D-01 E= -2555.42146066656 Delta-E= -0.000000001193 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42146066656 IErMin= 6 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 9.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.115D+00 0.542D-01 0.138D+00 0.276D+00 0.418D+00 Coeff: -0.653D-03 0.115D+00 0.542D-01 0.138D+00 0.276D+00 0.418D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.49D-06 DE=-1.19D-09 OVMax= 3.50D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.37D-09 CP: 1.00D+00 9.74D-01 3.19D-01 3.83D-01 4.68D-01 CP: 5.05D-01 E= -2555.42146066665 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42146066665 IErMin= 7 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.358D-01 0.176D-01 0.532D-01 0.132D+00 0.307D+00 Coeff-Com: 0.455D+00 Coeff: -0.216D-03 0.358D-01 0.176D-01 0.532D-01 0.132D+00 0.307D+00 Coeff: 0.455D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=5.33D-07 DE=-9.46D-11 OVMax= 1.66D-06 SCF Done: E(RB97D) = -2555.42146067 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0045 KE= 2.544066655030D+03 PE=-2.180948682433D+04 EE= 8.788839335880D+03 Leave Link 502 at Tue Oct 8 23:50:39 2013, MaxMem= 2147483648 cpu: 5396.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125503 LenP2D= 260153. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Oct 8 23:50:46 2013, MaxMem= 2147483648 cpu: 47.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Oct 8 23:50:47 2013, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Wed Oct 9 00:01:40 2013, MaxMem= 2147483648 cpu: 5217.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91280602D-01-2.26963790D-01 1.13891811D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000003449 0.000000362 -0.000001115 2 15 0.000018327 -0.000015487 0.000003274 3 6 -0.000012265 -0.000013276 -0.000013734 4 6 0.000019468 0.000001284 -0.000006993 5 6 -0.000002766 -0.000011184 -0.000001062 6 1 0.000004387 -0.000005476 -0.000001261 7 6 -0.000004397 -0.000005856 -0.000000468 8 1 -0.000001815 -0.000004216 -0.000002485 9 6 -0.000001256 0.000002289 0.000002852 10 1 -0.000002223 -0.000000918 -0.000000234 11 6 0.000010794 0.000008646 0.000002812 12 6 0.000009681 0.000000444 -0.000000651 13 1 -0.000000755 0.000003234 -0.000002748 14 6 0.000003399 -0.000006560 0.000007129 15 1 0.000001527 -0.000005086 0.000001444 16 1 -0.000000538 -0.000001024 0.000001142 17 1 0.000002289 0.000005084 -0.000001318 18 6 -0.000003227 -0.000004581 0.000001094 19 1 0.000002754 -0.000000194 -0.000000281 20 1 0.000005981 -0.000000743 0.000000598 21 1 0.000005801 -0.000007583 -0.000004965 22 6 -0.000001718 -0.000002682 0.000002467 23 1 -0.000002094 -0.000000535 -0.000002661 24 6 -0.000007087 -0.000001593 -0.000003612 25 1 0.000001526 -0.000002199 -0.000002812 26 1 -0.000001676 0.000001676 -0.000002010 27 1 -0.000005243 -0.000004985 -0.000001222 28 6 -0.000009618 -0.000002974 -0.000004100 29 1 -0.000002453 -0.000003828 -0.000003119 30 1 -0.000001672 -0.000003593 -0.000003251 31 1 -0.000007258 -0.000004111 -0.000001652 32 6 0.000002976 -0.000004711 -0.000009716 33 6 0.000007252 0.000002385 0.000015450 34 6 0.000000735 -0.000003623 -0.000002580 35 1 -0.000000890 -0.000000170 -0.000007888 36 6 -0.000003428 0.000000603 -0.000014428 37 1 -0.000001642 0.000000737 -0.000003734 38 6 -0.000000530 0.000012667 -0.000008938 39 1 -0.000000492 -0.000002065 -0.000001432 40 6 0.000000487 -0.000010495 0.000011726 41 6 -0.000013015 -0.000008812 -0.000007333 42 1 -0.000002877 -0.000008362 0.000011502 43 6 -0.000000528 0.000007071 -0.000000128 44 1 -0.000001027 -0.000000535 -0.000000172 45 1 -0.000008317 0.000004840 -0.000000126 46 1 -0.000010337 -0.000002509 0.000000873 47 6 0.000008023 -0.000002668 -0.000001742 48 1 -0.000006604 -0.000002684 -0.000004795 49 1 -0.000004074 0.000001238 0.000001076 50 1 -0.000007260 -0.000001605 0.000007695 51 6 0.000002506 -0.000000990 -0.000002027 52 1 -0.000002725 -0.000010764 0.000004963 53 6 -0.000001710 0.000001571 -0.000005527 54 1 -0.000000699 -0.000006002 0.000000826 55 1 0.000000871 -0.000006870 -0.000000914 56 1 0.000003340 -0.000002646 -0.000000842 57 6 0.000001144 -0.000001843 -0.000006266 58 1 0.000001933 -0.000000130 0.000002666 59 1 0.000003964 -0.000001089 0.000002000 60 1 0.000003015 -0.000005380 -0.000002332 61 15 -0.000002999 -0.000004676 -0.000026155 62 6 -0.000002989 0.000010666 -0.000001588 63 6 -0.000010509 0.000005792 -0.000006182 64 6 0.000004366 0.000001487 0.000011715 65 1 0.000001975 0.000004426 0.000001437 66 6 -0.000001130 0.000001358 0.000007910 67 1 0.000000624 0.000004281 0.000003913 68 6 -0.000002177 0.000006843 0.000002430 69 1 -0.000003616 0.000005032 0.000001621 70 6 -0.000008519 0.000012146 -0.000004067 71 6 0.000000596 0.000003815 0.000004358 72 1 0.000001907 0.000005766 -0.000005976 73 6 0.000009206 -0.000001556 -0.000000789 74 1 -0.000001325 0.000003831 0.000001238 75 1 0.000002278 0.000002534 0.000002386 76 1 0.000001849 0.000003777 0.000003350 77 6 0.000001634 -0.000004118 -0.000000911 78 1 0.000001491 0.000001201 0.000001941 79 1 0.000002044 0.000002943 0.000001809 80 1 0.000000273 0.000001519 0.000000934 81 6 -0.000006271 -0.000010992 0.000004035 82 1 0.000000872 0.000003755 -0.000009657 83 6 0.000001081 0.000002000 0.000000631 84 1 -0.000003866 0.000003610 0.000000151 85 1 -0.000004779 0.000002438 0.000000922 86 1 -0.000004278 0.000003173 0.000001330 87 6 0.000005675 0.000003094 0.000006126 88 1 -0.000004069 0.000000994 -0.000000332 89 1 -0.000002473 -0.000001266 -0.000002530 90 1 -0.000002897 0.000002276 0.000002773 91 6 0.000004233 0.000003023 0.000011558 92 6 -0.000012075 -0.000008780 0.000007294 93 6 0.000001015 0.000001985 -0.000005992 94 1 0.000002191 -0.000001423 0.000002666 95 6 0.000005442 0.000002984 0.000000426 96 1 0.000005182 0.000001958 0.000003360 97 6 0.000004176 -0.000002802 -0.000002747 98 1 0.000001001 0.000000758 0.000000283 99 6 -0.000000440 0.000004025 0.000007201 100 6 0.000001753 0.000004633 0.000000120 101 1 -0.000006846 0.000002137 0.000004398 102 6 0.000006217 -0.000002976 0.000003524 103 1 0.000003346 -0.000001941 -0.000000926 104 1 0.000009049 0.000002635 -0.000000036 105 1 0.000008603 0.000000034 0.000001380 106 6 0.000007959 0.000000512 0.000000288 107 1 0.000004248 0.000000308 -0.000000018 108 1 0.000002372 0.000000157 0.000000999 109 1 -0.000000165 0.000001973 0.000000773 110 6 -0.000000029 0.000008316 -0.000000732 111 1 -0.000006196 0.000003346 0.000005414 112 6 0.000004706 0.000004094 0.000005465 113 1 -0.000003063 0.000006240 0.000004411 114 1 -0.000000749 0.000003497 0.000002843 115 1 0.000003886 0.000006014 0.000000573 116 6 -0.000001560 0.000006631 0.000003072 117 1 0.000000959 0.000002071 0.000000298 118 1 -0.000002550 0.000003353 0.000000326 119 1 -0.000001162 0.000009594 0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026155 RMS 0.000005221 Leave Link 716 at Wed Oct 9 00:01:41 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052252 RMS 0.000006829 Search for a local minimum. Step number 32 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68290D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.63D-07 DEPred=-1.18D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.92D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 0 1 1 -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00166 0.00180 0.00215 0.00227 0.00229 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00231 0.00233 0.00233 0.00238 0.00244 Eigenvalues --- 0.00251 0.00284 0.00376 0.00489 0.00522 Eigenvalues --- 0.00737 0.00814 0.00878 0.00931 0.01037 Eigenvalues --- 0.01113 0.01163 0.01223 0.01237 0.01242 Eigenvalues --- 0.01295 0.01335 0.01415 0.01538 0.01695 Eigenvalues --- 0.01745 0.01804 0.01871 0.01977 0.01991 Eigenvalues --- 0.02036 0.02040 0.02048 0.02050 0.02054 Eigenvalues --- 0.02059 0.02067 0.02083 0.02084 0.02093 Eigenvalues --- 0.02097 0.02114 0.02117 0.02127 0.02133 Eigenvalues --- 0.02232 0.02430 0.02766 0.03001 0.03200 Eigenvalues --- 0.03289 0.03629 0.03653 0.03664 0.03749 Eigenvalues --- 0.03764 0.03865 0.03945 0.04128 0.04266 Eigenvalues --- 0.04638 0.04761 0.04828 0.04850 0.04873 Eigenvalues --- 0.04906 0.04971 0.05013 0.05097 0.05251 Eigenvalues --- 0.05327 0.05356 0.05365 0.05375 0.05389 Eigenvalues --- 0.05396 0.05403 0.05411 0.05421 0.05434 Eigenvalues --- 0.05448 0.05457 0.05477 0.05479 0.05486 Eigenvalues --- 0.05497 0.05516 0.05524 0.05537 0.05550 Eigenvalues --- 0.05555 0.05559 0.05566 0.05571 0.05575 Eigenvalues --- 0.05578 0.05580 0.05588 0.05594 0.05596 Eigenvalues --- 0.05601 0.05611 0.05644 0.05667 0.05715 Eigenvalues --- 0.05744 0.05773 0.05918 0.06350 0.06905 Eigenvalues --- 0.07818 0.08646 0.09805 0.10830 0.13298 Eigenvalues --- 0.14491 0.14905 0.15326 0.15802 0.15879 Eigenvalues --- 0.15989 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16008 0.16013 0.16016 0.16019 0.16042 Eigenvalues --- 0.16057 0.16069 0.16077 0.16113 0.16133 Eigenvalues --- 0.16144 0.16194 0.16244 0.16255 0.16332 Eigenvalues --- 0.16467 0.16718 0.16899 0.17073 0.17099 Eigenvalues --- 0.17234 0.17487 0.17825 0.18119 0.18333 Eigenvalues --- 0.18469 0.18688 0.18854 0.18953 0.19054 Eigenvalues --- 0.19275 0.20355 0.21270 0.21442 0.21966 Eigenvalues --- 0.22115 0.22149 0.22155 0.22392 0.22600 Eigenvalues --- 0.22959 0.23391 0.23498 0.23532 0.23542 Eigenvalues --- 0.24527 0.24629 0.24828 0.24944 0.24974 Eigenvalues --- 0.25191 0.25303 0.25722 0.26163 0.26514 Eigenvalues --- 0.27593 0.27808 0.27968 0.28011 0.28017 Eigenvalues --- 0.28051 0.28072 0.28113 0.28115 0.28128 Eigenvalues --- 0.28185 0.28206 0.28222 0.28293 0.28335 Eigenvalues --- 0.28466 0.28657 0.29079 0.29532 0.29593 Eigenvalues --- 0.29670 0.29915 0.30056 0.30553 0.30992 Eigenvalues --- 0.31360 0.31819 0.32758 0.33128 0.33238 Eigenvalues --- 0.33314 0.33352 0.33355 0.33364 0.33366 Eigenvalues --- 0.33383 0.33387 0.33395 0.33399 0.33402 Eigenvalues --- 0.33405 0.33410 0.33412 0.33417 0.33418 Eigenvalues --- 0.33424 0.33425 0.33432 0.33434 0.33438 Eigenvalues --- 0.33439 0.33446 0.33451 0.33460 0.33465 Eigenvalues --- 0.33478 0.33482 0.33497 0.33500 0.33510 Eigenvalues --- 0.33511 0.33526 0.33541 0.33552 0.33554 Eigenvalues --- 0.33594 0.33628 0.33662 0.33734 0.33741 Eigenvalues --- 0.33804 0.33832 0.33857 0.33890 0.33938 Eigenvalues --- 0.33999 0.34042 0.34186 0.34275 0.34414 Eigenvalues --- 0.34540 0.34552 0.34553 0.34560 0.34579 Eigenvalues --- 0.34610 0.34618 0.34654 0.34663 0.34701 Eigenvalues --- 0.34738 0.34791 0.34907 0.35067 0.35285 Eigenvalues --- 0.35662 0.38453 0.38688 0.38953 0.39454 Eigenvalues --- 0.39935 0.41059 0.41504 0.42324 0.42379 Eigenvalues --- 0.42455 0.43027 0.44250 0.44431 0.44483 Eigenvalues --- 0.44582 0.44677 0.44738 0.44899 0.45658 Eigenvalues --- 0.45705 0.45783 0.45824 0.45951 0.52829 Eigenvalues --- 0.53672 0.63651 0.78145 0.99369 1.19408 Eigenvalues --- 2.55227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.92169729D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.66D-07 SmlDif= 1.00D-05 RMS Error= 0.1402730731D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.64870 0.44641 -0.04496 -0.05783 0.00767 Iteration 1 RMS(Cart)= 0.00052917 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.56D-03 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90641 0.00000 0.00001 -0.00001 0.00000 4.90641 R2 4.64128 -0.00001 0.00000 -0.00007 -0.00007 4.64121 R3 3.55405 -0.00001 0.00000 -0.00002 -0.00002 3.55403 R4 3.54005 0.00002 0.00002 0.00003 0.00005 3.54010 R5 2.69350 0.00002 -0.00001 0.00005 0.00004 2.69355 R6 2.68737 -0.00002 -0.00001 0.00000 -0.00001 2.68736 R7 2.64655 -0.00001 0.00000 0.00000 0.00000 2.64655 R8 2.88220 0.00001 -0.00001 0.00003 0.00003 2.88222 R9 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R10 2.63308 -0.00001 0.00000 -0.00001 0.00000 2.63308 R11 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-0.00019 -0.00008 -3.11200 D237 2.99487 -0.00001 0.00002 -0.00015 -0.00012 2.99475 D238 -0.13370 -0.00001 -0.00006 0.00005 -0.00001 -0.13370 D239 -0.05581 0.00000 0.00004 -0.00018 -0.00014 -0.05595 D240 3.09881 0.00000 -0.00004 0.00002 -0.00002 3.09879 D241 -2.98673 0.00001 -0.00003 0.00011 0.00009 -2.98664 D242 0.14639 0.00001 0.00007 -0.00006 0.00002 0.14640 D243 0.06479 0.00000 -0.00004 0.00014 0.00010 0.06489 D244 -3.08528 0.00000 0.00006 -0.00003 0.00003 -3.08525 D245 -3.12302 0.00000 -0.00004 0.00010 0.00006 -3.12296 D246 0.00931 0.00000 -0.00002 0.00013 0.00010 0.00941 D247 0.00660 0.00000 0.00003 -0.00008 -0.00005 0.00656 D248 3.13893 0.00000 0.00005 -0.00006 0.00000 3.13893 D249 -0.04932 -0.00001 -0.00010 -0.00036 -0.00046 -0.04978 D250 2.03269 -0.00001 -0.00014 -0.00033 -0.00047 2.03222 D251 -2.11034 -0.00001 -0.00009 -0.00034 -0.00043 -2.11077 D252 3.10505 0.00000 -0.00018 -0.00016 -0.00034 3.10471 D253 -1.09613 -0.00001 -0.00022 -0.00014 -0.00035 -1.09649 D254 1.04403 -0.00001 -0.00017 -0.00014 -0.00031 1.04371 D255 -3.12623 0.00000 0.00000 -0.00005 -0.00005 -3.12628 D256 0.02820 0.00000 0.00001 -0.00003 -0.00002 0.02818 D257 0.00602 0.00000 0.00002 -0.00002 -0.00001 0.00601 D258 -3.12274 0.00000 0.00003 -0.00001 0.00002 -3.12272 D259 3.11768 0.00000 0.00000 -0.00003 -0.00004 3.11764 D260 -0.01885 0.00000 -0.00001 -0.00001 -0.00002 -0.01887 D261 -0.01107 0.00000 0.00001 -0.00002 -0.00001 -0.01109 D262 3.13558 0.00000 0.00000 0.00001 0.00001 3.13559 D263 -0.02750 0.00000 0.00003 -0.00005 -0.00002 -0.02752 D264 3.12198 0.00000 -0.00006 0.00011 0.00004 3.12203 D265 3.11911 0.00000 0.00002 -0.00002 0.00000 3.11910 D266 -0.01460 0.00000 -0.00007 0.00013 0.00006 -0.01453 D267 0.16444 0.00001 0.00006 0.00027 0.00033 0.16477 D268 -1.91108 0.00001 0.00008 0.00021 0.00029 -1.91079 D269 2.21470 0.00000 0.00005 0.00028 0.00033 2.21503 D270 -2.98547 0.00000 0.00015 0.00010 0.00026 -2.98521 D271 1.22220 0.00001 0.00018 0.00004 0.00022 1.22242 D272 -0.93521 0.00000 0.00015 0.00011 0.00026 -0.93495 D273 -1.00684 0.00000 0.00007 -0.00004 0.00003 -1.00681 D274 -3.10892 0.00001 0.00009 -0.00005 0.00003 -3.10889 D275 1.09647 0.00000 0.00007 -0.00003 0.00004 1.09651 D276 1.08161 0.00000 0.00005 -0.00005 -0.00001 1.08161 D277 -1.02047 0.00000 0.00006 -0.00006 -0.00001 -1.02048 D278 -3.09826 0.00000 0.00005 -0.00004 0.00000 -3.09826 D279 3.12442 0.00000 0.00003 -0.00008 -0.00004 3.12438 D280 1.02234 0.00000 0.00005 -0.00009 -0.00004 1.02230 D281 -1.05545 0.00000 0.00003 -0.00007 -0.00003 -1.05548 D282 -3.13658 0.00000 -0.00010 0.00023 0.00012 -3.13646 D283 1.06024 0.00000 -0.00008 0.00019 0.00010 1.06034 D284 -1.05710 0.00000 -0.00008 0.00017 0.00010 -1.05701 D285 1.07213 0.00000 -0.00008 0.00026 0.00017 1.07230 D286 -1.01424 0.00000 -0.00006 0.00022 0.00015 -1.01408 D287 -3.13158 0.00000 -0.00006 0.00020 0.00015 -3.13143 D288 -0.97776 0.00001 -0.00006 0.00025 0.00020 -0.97757 D289 -3.06413 0.00001 -0.00004 0.00021 0.00017 -3.06396 D290 1.10171 0.00001 -0.00003 0.00020 0.00017 1.10188 D291 -1.09728 0.00000 0.00018 -0.00011 0.00008 -1.09720 D292 3.10802 0.00000 0.00016 -0.00006 0.00010 3.10812 D293 1.00419 0.00000 0.00018 -0.00010 0.00008 1.00427 D294 3.11677 0.00000 0.00018 -0.00011 0.00006 3.11683 D295 1.03888 0.00000 0.00015 -0.00007 0.00008 1.03897 D296 -1.06495 0.00000 0.00017 -0.00011 0.00007 -1.06488 D297 1.07935 0.00000 0.00018 -0.00015 0.00004 1.07938 D298 -0.99854 0.00000 0.00016 -0.00011 0.00006 -0.99848 D299 -3.10237 0.00000 0.00018 -0.00014 0.00004 -3.10233 D300 -0.90784 0.00000 -0.00013 -0.00003 -0.00016 -0.90800 D301 -3.00554 0.00000 -0.00013 -0.00003 -0.00017 -3.00570 D302 1.20190 0.00000 -0.00014 -0.00002 -0.00016 1.20173 D303 1.15233 0.00000 -0.00012 -0.00004 -0.00016 1.15217 D304 -0.94536 0.00000 -0.00012 -0.00004 -0.00016 -0.94553 D305 -3.02112 0.00000 -0.00013 -0.00003 -0.00016 -3.02128 D306 -3.07649 0.00000 -0.00014 0.00003 -0.00011 -3.07660 D307 1.10900 0.00000 -0.00014 0.00002 -0.00012 1.10888 D308 -0.96676 0.00000 -0.00015 0.00004 -0.00011 -0.96687 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002556 0.001800 NO RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-6.395627D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 00:01:51 2013, MaxMem= 2147483648 cpu: 59.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.15D-05 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 50 0 0.105890 -0.558049 -1.487824 2 15 0 1.867299 0.366014 0.180901 3 6 0 3.203127 0.460921 -1.139567 4 6 0 3.602164 1.756391 -1.580234 5 6 0 4.634404 1.875694 -2.519185 6 1 0 4.942839 2.863052 -2.854869 7 6 0 5.286545 0.751598 -3.021770 8 1 0 6.100595 0.863424 -3.736619 9 6 0 4.881208 -0.514156 -2.611406 10 1 0 5.377204 -1.394905 -3.016155 11 6 0 3.834875 -0.686665 -1.692987 12 6 0 2.902721 3.018101 -1.085136 13 1 0 2.526284 2.806743 -0.077540 14 6 0 1.671934 3.320967 -1.963797 15 1 0 1.974717 3.482859 -3.007461 16 1 0 1.154436 4.221148 -1.605602 17 1 0 0.957638 2.486520 -1.940498 18 6 0 3.810226 4.255809 -0.980959 19 1 0 4.720435 4.032668 -0.409574 20 1 0 3.267487 5.063997 -0.472295 21 1 0 4.107193 4.631583 -1.969617 22 6 0 3.441344 -2.122383 -1.359096 23 1 0 2.555785 -2.098142 -0.724554 24 6 0 4.547457 -2.840157 -0.561861 25 1 0 5.473109 -2.892875 -1.151894 26 1 0 4.235372 -3.865300 -0.319657 27 1 0 4.756435 -2.313028 0.374747 28 6 0 3.066458 -2.920990 -2.624530 29 1 0 2.273360 -2.414028 -3.190112 30 1 0 2.708702 -3.921005 -2.342173 31 1 0 3.931754 -3.046192 -3.288174 32 6 0 2.643658 -0.800886 1.423886 33 6 0 2.130958 -2.072631 1.802076 34 6 0 2.825284 -2.842013 2.746344 35 1 0 2.430413 -3.813628 3.033687 36 6 0 4.013807 -2.395728 3.316739 37 1 0 4.546153 -3.016752 4.035545 38 6 0 4.505183 -1.143343 2.964650 39 1 0 5.427669 -0.779858 3.413910 40 6 0 3.834166 -0.324308 2.046724 41 6 0 0.827473 -2.633774 1.257437 42 1 0 0.665587 -2.175738 0.268837 43 6 0 -0.352892 -2.215255 2.147081 44 1 0 -0.218582 -2.628072 3.156322 45 1 0 -1.298740 -2.592181 1.740263 46 1 0 -0.426199 -1.124603 2.224501 47 6 0 0.824259 -4.153761 1.018352 48 1 0 1.697213 -4.465424 0.431285 49 1 0 -0.085853 -4.433480 0.471578 50 1 0 0.825617 -4.712589 1.963429 51 6 0 4.444793 1.051156 1.778668 52 1 0 3.758160 1.614138 1.141367 53 6 0 5.787577 0.936701 1.031993 54 1 0 6.518579 0.382961 1.637875 55 1 0 6.196138 1.937026 0.832996 56 1 0 5.660277 0.418727 0.075391 57 6 0 4.596531 1.867215 3.078315 58 1 0 3.632592 1.961026 3.595175 59 1 0 4.967654 2.874558 2.844118 60 1 0 5.310026 1.396560 3.767894 61 15 0 -1.881102 0.179901 -0.247126 62 6 0 -3.440458 -0.315992 -1.098072 63 6 0 -4.358212 0.699325 -1.486207 64 6 0 -5.560793 0.336089 -2.103396 65 1 0 -6.266347 1.115360 -2.386202 66 6 0 -5.859142 -0.997712 -2.371932 67 1 0 -6.794950 -1.263792 -2.861294 68 6 0 -4.950441 -1.988726 -2.012382 69 1 0 -5.183022 -3.030106 -2.226382 70 6 0 -3.745608 -1.681628 -1.364254 71 6 0 -4.094062 2.178793 -1.242761 72 1 0 -3.051023 2.273261 -0.924089 73 6 0 -4.985029 2.725735 -0.111419 74 1 0 -6.046037 2.638271 -0.384828 75 1 0 -4.761585 3.786020 0.068062 76 1 0 -4.817860 2.175220 0.820414 77 6 0 -4.243003 3.019928 -2.524275 78 1 0 -3.604609 2.628826 -3.326970 79 1 0 -3.952932 4.059960 -2.321011 80 1 0 -5.280945 3.026067 -2.882808 81 6 0 -2.841827 -2.852510 -0.984832 82 1 0 -2.036558 -2.463988 -0.352505 83 6 0 -3.576890 -3.934159 -0.166671 84 1 0 -4.047705 -3.506128 0.725336 85 1 0 -2.862457 -4.705133 0.152794 86 1 0 -4.356490 -4.426955 -0.762052 87 6 0 -2.195855 -3.479746 -2.235977 88 1 0 -2.966565 -3.912635 -2.888284 89 1 0 -1.499349 -4.279717 -1.946649 90 1 0 -1.642597 -2.729338 -2.815002 91 6 0 -2.345537 1.016397 1.336005 92 6 0 -1.866805 2.324347 1.630528 93 6 0 -2.381133 2.993050 2.750126 94 1 0 -2.027347 3.999521 2.964020 95 6 0 -3.332432 2.409556 3.580107 96 1 0 -3.726250 2.956242 4.435548 97 6 0 -3.763257 1.113681 3.313323 98 1 0 -4.490542 0.640576 3.969971 99 6 0 -3.277137 0.392533 2.215397 100 6 0 -0.830432 3.078625 0.800731 101 1 0 -0.489669 2.430007 -0.012860 102 6 0 -1.425192 4.360085 0.178461 103 1 0 -2.294697 4.144560 -0.451780 104 1 0 -0.667377 4.861584 -0.437904 105 1 0 -1.739998 5.059598 0.964754 106 6 0 0.402471 3.439016 1.655490 107 1 0 1.131472 3.984119 1.042927 108 1 0 0.886218 2.535478 2.042373 109 1 0 0.120112 4.083848 2.498509 110 6 0 -3.798969 -1.028002 2.034714 111 1 0 -3.213346 -1.503101 1.244467 112 6 0 -5.282049 -1.027964 1.612805 113 1 0 -5.894606 -0.576557 2.405694 114 1 0 -5.633986 -2.056043 1.453527 115 1 0 -5.435953 -0.463073 0.688728 116 6 0 -3.611043 -1.879127 3.307938 117 1 0 -2.576077 -1.840660 3.664490 118 1 0 -3.868892 -2.925512 3.094256 119 1 0 -4.268086 -1.531831 4.116078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749434 0.0418156 0.0392577 Leave Link 202 at Wed Oct 9 00:01:56 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.5257999369 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3393280698 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.1864718671 Hartrees. No density basis found on file 724. Leave Link 301 at Wed Oct 9 00:01:57 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125506 LenP2D= 260161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Oct 9 00:02:10 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 00:02:11 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000016 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 00:02:23 2013, MaxMem= 2147483648 cpu: 85.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.42145963992 DIIS: error= 8.87D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42145963992 IErMin= 1 ErrMin= 8.87D-06 ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 5.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=9.26D-05 OVMax= 1.46D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.05D-07 CP: 1.00D+00 E= -2555.42146057600 Delta-E= -0.000000936079 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42146057600 IErMin= 2 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 5.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-01 0.980D+00 Coeff: 0.197D-01 0.980D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=4.54D-05 DE=-9.36D-07 OVMax= 1.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.90D-07 CP: 1.00D+00 9.21D-01 E= -2555.42146052201 Delta-E= 0.000000053991 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42146057600 IErMin= 2 ErrMin= 1.99D-06 ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.701D+00 0.300D+00 Coeff: -0.124D-02 0.701D+00 0.300D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=3.17D-05 DE= 5.40D-08 OVMax= 8.42D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.69D-08 CP: 1.00D+00 9.72D-01 3.56D-01 E= -2555.42146058611 Delta-E= -0.000000064101 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42146058611 IErMin= 4 ErrMin= 8.19D-07 ErrMax= 8.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.424D+00 0.210D+00 0.367D+00 Coeff: -0.178D-02 0.424D+00 0.210D+00 0.367D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=1.02D-05 DE=-6.41D-08 OVMax= 3.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 1.00D+00 9.74D-01 3.40D-01 3.96D-01 E= -2555.42146058822 Delta-E= -0.000000002108 Rises=F Damp=F DIIS: error= 6.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42146058822 IErMin= 5 ErrMin= 6.72D-07 ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.250D+00 0.129D+00 0.290D+00 0.332D+00 Coeff: -0.114D-02 0.250D+00 0.129D+00 0.290D+00 0.332D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=6.14D-06 DE=-2.11D-09 OVMax= 1.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 9.75D-01 3.38D-01 5.09D-01 3.59D-01 E= -2555.42146058922 Delta-E= -0.000000001000 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2555.42146058922 IErMin= 6 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-03 0.115D+00 0.616D-01 0.162D+00 0.283D+00 0.379D+00 Coeff: -0.552D-03 0.115D+00 0.616D-01 0.162D+00 0.283D+00 0.379D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.48D-09 MaxDP=1.94D-06 DE=-1.00D-09 OVMax= 6.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.50D-09 CP: 1.00D+00 9.74D-01 3.44D-01 4.69D-01 4.79D-01 CP: 4.66D-01 E= -2555.42146058933 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42146058933 IErMin= 7 ErrMin= 6.19D-08 ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 9.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.326D-01 0.185D-01 0.587D-01 0.140D+00 0.279D+00 Coeff-Com: 0.472D+00 Coeff: -0.172D-03 0.326D-01 0.185D-01 0.587D-01 0.140D+00 0.279D+00 Coeff: 0.472D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=4.19D-07 DE=-1.04D-10 OVMax= 1.32D-06 SCF Done: E(RB97D) = -2555.42146059 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0045 KE= 2.544066682096D+03 PE=-2.180954086625D+04 EE= 8.788866251696D+03 Leave Link 502 at Wed Oct 9 00:13:33 2013, MaxMem= 2147483648 cpu: 5341.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125506 LenP2D= 260161. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Oct 9 00:13:39 2013, MaxMem= 2147483648 cpu: 46.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 00:13:39 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Wed Oct 9 00:24:29 2013, MaxMem= 2147483648 cpu: 5192.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91323567D-01-2.27115528D-01 1.13978777D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000002590 -0.000005722 0.000005855 2 15 0.000007315 -0.000012620 -0.000002293 3 6 -0.000011200 -0.000000591 0.000001682 4 6 0.000015742 -0.000004924 -0.000001625 5 6 -0.000003312 -0.000007373 -0.000004125 6 1 0.000004251 -0.000007295 -0.000002130 7 6 -0.000004392 -0.000003741 -0.000001728 8 1 -0.000001441 -0.000004603 -0.000001738 9 6 -0.000004533 -0.000004985 -0.000000838 10 1 -0.000002270 -0.000003432 -0.000002371 11 6 0.000010473 0.000001547 0.000004680 12 6 0.000002351 -0.000009559 -0.000003985 13 1 0.000000324 0.000000994 0.000000692 14 6 0.000004703 -0.000005865 0.000003251 15 1 0.000002803 -0.000003117 -0.000000062 16 1 -0.000000456 0.000000507 0.000001316 17 1 0.000001719 -0.000000485 -0.000002334 18 6 0.000000190 -0.000004367 0.000001784 19 1 0.000003877 -0.000001984 0.000000481 20 1 0.000004640 -0.000001959 0.000000292 21 1 0.000003722 -0.000004172 -0.000002232 22 6 -0.000001244 -0.000002195 0.000001578 23 1 -0.000003031 -0.000001224 -0.000006748 24 6 -0.000001794 -0.000000478 -0.000003666 25 1 0.000000166 -0.000004281 -0.000002888 26 1 -0.000002323 -0.000000345 -0.000001274 27 1 -0.000002669 -0.000003295 -0.000001954 28 6 -0.000002984 0.000000891 -0.000000786 29 1 -0.000002815 -0.000002995 -0.000003225 30 1 -0.000003478 -0.000003683 -0.000002545 31 1 -0.000004212 -0.000003895 -0.000002543 32 6 -0.000004883 0.000004456 0.000000765 33 6 0.000001934 -0.000004892 0.000009365 34 6 -0.000002466 0.000000955 0.000000401 35 1 0.000000163 0.000001978 -0.000002144 36 6 -0.000003465 0.000002554 -0.000009551 37 1 0.000000548 -0.000000115 -0.000002725 38 6 0.000000058 0.000003250 -0.000006351 39 1 -0.000002092 -0.000002973 -0.000001885 40 6 0.000002939 -0.000007244 0.000007030 41 6 0.000009689 0.000000858 -0.000009023 42 1 -0.000004469 -0.000004724 0.000010286 43 6 -0.000001357 0.000005410 -0.000002079 44 1 -0.000003856 0.000000426 0.000000630 45 1 -0.000003079 0.000001276 0.000000403 46 1 -0.000005537 0.000005541 -0.000000566 47 6 -0.000001548 -0.000000989 -0.000000559 48 1 -0.000005016 -0.000000656 -0.000003125 49 1 -0.000003806 0.000001734 0.000000069 50 1 -0.000004749 -0.000002575 -0.000000173 51 6 0.000001900 -0.000004676 -0.000007256 52 1 0.000001292 -0.000003667 -0.000002110 53 6 -0.000000314 -0.000001614 -0.000002637 54 1 0.000001003 -0.000004954 0.000000887 55 1 0.000001690 -0.000005385 -0.000001918 56 1 0.000002472 -0.000005168 -0.000003992 57 6 0.000001272 -0.000003302 -0.000001698 58 1 0.000001750 -0.000000545 0.000000745 59 1 0.000003494 -0.000000804 0.000001206 60 1 0.000002258 -0.000003249 -0.000001802 61 15 -0.000013661 -0.000000646 -0.000022909 62 6 0.000002514 0.000018724 0.000001266 63 6 -0.000003023 0.000000232 -0.000004558 64 6 0.000003032 0.000000279 0.000004307 65 1 0.000000686 0.000000990 0.000001870 66 6 -0.000001006 0.000002871 0.000008854 67 1 -0.000001065 0.000004263 0.000003227 68 6 0.000000472 0.000004709 0.000000344 69 1 -0.000003469 0.000006365 0.000001170 70 6 -0.000009088 0.000004313 0.000002583 71 6 0.000002362 -0.000003627 0.000001208 72 1 0.000002099 -0.000000576 0.000003376 73 6 0.000003501 -0.000000315 -0.000000735 74 1 -0.000000194 0.000004443 0.000001917 75 1 0.000001838 0.000004341 0.000003544 76 1 0.000001019 0.000003497 0.000002588 77 6 0.000002967 -0.000001186 0.000001207 78 1 0.000002023 0.000001482 0.000001264 79 1 0.000002337 0.000002771 0.000002719 80 1 0.000000132 0.000003127 0.000000477 81 6 -0.000005706 -0.000005753 0.000001831 82 1 -0.000001126 0.000001914 -0.000007993 83 6 0.000002606 0.000004084 0.000000174 84 1 -0.000005808 0.000004637 0.000001053 85 1 -0.000004495 0.000002902 0.000001090 86 1 -0.000005117 0.000000115 0.000000260 87 6 -0.000000664 0.000001303 -0.000000426 88 1 -0.000002844 0.000001446 -0.000001334 89 1 -0.000004457 -0.000000480 -0.000000143 90 1 -0.000001586 0.000001139 0.000000799 91 6 0.000005991 -0.000000774 0.000008677 92 6 -0.000006612 0.000003527 -0.000000003 93 6 0.000004135 0.000001318 -0.000001788 94 1 0.000004230 -0.000000150 0.000002374 95 6 0.000005193 0.000002265 -0.000001049 96 1 0.000004353 0.000003131 0.000002775 97 6 0.000002345 0.000002202 0.000003399 98 1 0.000002602 0.000005902 0.000001914 99 6 -0.000001413 0.000006176 0.000002306 100 6 0.000002152 -0.000002127 0.000001441 101 1 -0.000001946 0.000003772 0.000002844 102 6 0.000001961 -0.000003579 0.000004793 103 1 0.000002439 0.000000717 0.000000405 104 1 0.000007687 0.000001326 -0.000000056 105 1 0.000004529 0.000002051 0.000002700 106 6 0.000003013 0.000003452 -0.000000463 107 1 0.000005847 -0.000000503 0.000000056 108 1 0.000002302 -0.000004162 0.000000210 109 1 0.000002196 0.000001197 0.000001928 110 6 -0.000001042 0.000008752 0.000002012 111 1 -0.000002954 0.000003506 0.000000183 112 6 0.000000915 0.000003772 0.000003165 113 1 -0.000002006 0.000006043 0.000003091 114 1 0.000000497 0.000002632 0.000001633 115 1 -0.000003243 0.000002896 0.000002594 116 6 -0.000002026 0.000004205 0.000001573 117 1 -0.000000886 0.000002875 -0.000000020 118 1 -0.000003057 0.000002655 0.000001086 119 1 -0.000000017 0.000003901 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022909 RMS 0.000004037 Leave Link 716 at Wed Oct 9 00:24:29 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030679 RMS 0.000003270 Search for a local minimum. Step number 33 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32699D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 7.73D-08 DEPred=-6.40D-08 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.59D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 0 1 1 -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00157 0.00191 0.00220 0.00228 0.00229 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00231 Eigenvalues --- 0.00232 0.00233 0.00234 0.00238 0.00249 Eigenvalues --- 0.00251 0.00276 0.00394 0.00486 0.00522 Eigenvalues --- 0.00758 0.00827 0.00863 0.00928 0.01030 Eigenvalues --- 0.01117 0.01169 0.01221 0.01238 0.01246 Eigenvalues --- 0.01294 0.01332 0.01422 0.01541 0.01690 Eigenvalues --- 0.01741 0.01832 0.01901 0.01973 0.02035 Eigenvalues --- 0.02036 0.02043 0.02049 0.02053 0.02057 Eigenvalues --- 0.02063 0.02075 0.02084 0.02086 0.02093 Eigenvalues --- 0.02097 0.02112 0.02117 0.02131 0.02133 Eigenvalues --- 0.02371 0.02491 0.02753 0.02943 0.03211 Eigenvalues --- 0.03370 0.03641 0.03647 0.03706 0.03747 Eigenvalues --- 0.03748 0.03869 0.03947 0.04147 0.04316 Eigenvalues --- 0.04589 0.04742 0.04831 0.04849 0.04881 Eigenvalues --- 0.04906 0.04973 0.05028 0.05142 0.05295 Eigenvalues --- 0.05327 0.05358 0.05364 0.05379 0.05389 Eigenvalues --- 0.05398 0.05402 0.05410 0.05419 0.05428 Eigenvalues --- 0.05450 0.05454 0.05476 0.05479 0.05485 Eigenvalues --- 0.05496 0.05512 0.05521 0.05544 0.05548 Eigenvalues --- 0.05554 0.05556 0.05567 0.05571 0.05578 Eigenvalues --- 0.05579 0.05581 0.05586 0.05595 0.05597 Eigenvalues --- 0.05608 0.05618 0.05652 0.05668 0.05723 Eigenvalues --- 0.05746 0.05778 0.05915 0.06315 0.07223 Eigenvalues --- 0.07936 0.08493 0.09950 0.11006 0.13271 Eigenvalues --- 0.14228 0.14569 0.15274 0.15801 0.15881 Eigenvalues --- 0.15991 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16012 0.16015 0.16017 0.16042 0.16054 Eigenvalues --- 0.16057 0.16068 0.16090 0.16114 0.16125 Eigenvalues --- 0.16143 0.16202 0.16249 0.16272 0.16347 Eigenvalues --- 0.16435 0.16675 0.16897 0.17020 0.17145 Eigenvalues --- 0.17237 0.17444 0.17780 0.18098 0.18305 Eigenvalues --- 0.18429 0.18672 0.18859 0.18894 0.19026 Eigenvalues --- 0.19294 0.20215 0.21254 0.21450 0.21965 Eigenvalues --- 0.22110 0.22142 0.22181 0.22263 0.22559 Eigenvalues --- 0.22884 0.23367 0.23504 0.23531 0.23559 Eigenvalues --- 0.24420 0.24660 0.24777 0.24970 0.25015 Eigenvalues --- 0.25208 0.25399 0.25866 0.26207 0.26609 Eigenvalues --- 0.27639 0.27874 0.27972 0.28016 0.28022 Eigenvalues --- 0.28052 0.28094 0.28098 0.28119 0.28160 Eigenvalues --- 0.28187 0.28214 0.28250 0.28283 0.28358 Eigenvalues --- 0.28444 0.28652 0.29268 0.29510 0.29638 Eigenvalues --- 0.29739 0.29921 0.30106 0.30822 0.30914 Eigenvalues --- 0.31361 0.31814 0.32888 0.33077 0.33298 Eigenvalues --- 0.33314 0.33344 0.33354 0.33358 0.33365 Eigenvalues --- 0.33375 0.33389 0.33390 0.33398 0.33401 Eigenvalues --- 0.33404 0.33409 0.33412 0.33417 0.33418 Eigenvalues --- 0.33423 0.33425 0.33432 0.33433 0.33438 Eigenvalues --- 0.33444 0.33448 0.33450 0.33453 0.33469 Eigenvalues --- 0.33474 0.33491 0.33498 0.33504 0.33507 Eigenvalues --- 0.33514 0.33521 0.33529 0.33545 0.33562 Eigenvalues --- 0.33579 0.33626 0.33673 0.33728 0.33741 Eigenvalues --- 0.33784 0.33811 0.33861 0.33881 0.33936 Eigenvalues --- 0.33989 0.34088 0.34241 0.34341 0.34392 Eigenvalues --- 0.34540 0.34552 0.34557 0.34562 0.34577 Eigenvalues --- 0.34605 0.34620 0.34653 0.34665 0.34698 Eigenvalues --- 0.34729 0.34744 0.34987 0.35171 0.35218 Eigenvalues --- 0.35690 0.38346 0.38698 0.38958 0.39380 Eigenvalues --- 0.39924 0.41224 0.41651 0.42292 0.42390 Eigenvalues --- 0.42457 0.43040 0.44402 0.44447 0.44497 Eigenvalues --- 0.44576 0.44653 0.44750 0.44899 0.45688 Eigenvalues --- 0.45702 0.45762 0.45897 0.45937 0.52036 Eigenvalues --- 0.52993 0.64159 0.77138 0.98658 1.19882 Eigenvalues --- 2.46111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.08849321D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.19D-06 SmlDif= 1.00D-05 RMS Error= 0.7312842658D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.84715 0.10348 0.05893 -0.00157 -0.00798 Iteration 1 RMS(Cart)= 0.00038904 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.42D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90641 0.00000 0.00000 0.00003 0.00003 4.90645 R2 4.64121 0.00000 0.00001 0.00004 0.00005 4.64126 R3 3.55403 -0.00001 0.00000 -0.00001 -0.00001 3.55402 R4 3.54010 -0.00001 0.00000 0.00000 -0.00001 3.54009 R5 2.69355 0.00000 -0.00001 0.00002 0.00001 2.69356 R6 2.68736 -0.00001 0.00000 -0.00001 -0.00001 2.68735 R7 2.64655 -0.00001 0.00000 -0.00001 -0.00001 2.64654 R8 2.88222 0.00000 -0.00001 0.00001 0.00000 2.88223 R9 2.05511 0.00000 0.00000 0.00000 0.00000 2.05510 R10 2.63308 -0.00001 0.00000 -0.00001 -0.00001 2.63307 R11 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0.00023 0.00024 -3.10865 D275 1.09651 0.00000 0.00001 0.00023 0.00024 1.09675 D276 1.08161 0.00000 0.00001 0.00020 0.00021 1.08181 D277 -1.02048 0.00000 0.00001 0.00020 0.00021 -1.02027 D278 -3.09826 0.00000 0.00001 0.00020 0.00021 -3.09805 D279 3.12438 0.00000 0.00001 0.00020 0.00021 3.12459 D280 1.02230 0.00000 0.00001 0.00020 0.00022 1.02251 D281 -1.05548 0.00000 0.00001 0.00020 0.00022 -1.05527 D282 -3.13646 0.00000 -0.00004 0.00002 -0.00002 -3.13648 D283 1.06034 0.00000 -0.00003 0.00001 -0.00002 1.06032 D284 -1.05701 0.00000 -0.00003 0.00000 -0.00002 -1.05703 D285 1.07230 0.00000 -0.00004 0.00003 -0.00001 1.07230 D286 -1.01408 0.00000 -0.00003 0.00003 -0.00001 -1.01409 D287 -3.13143 0.00000 -0.00003 0.00002 -0.00001 -3.13144 D288 -0.97757 0.00000 -0.00004 0.00002 -0.00002 -0.97758 D289 -3.06396 0.00000 -0.00003 0.00002 -0.00001 -3.06397 D290 1.10188 0.00000 -0.00003 0.00001 -0.00002 1.10186 D291 -1.09720 0.00000 0.00001 -0.00026 -0.00025 -1.09745 D292 3.10812 0.00000 0.00001 -0.00025 -0.00024 3.10788 D293 1.00427 0.00000 0.00001 -0.00026 -0.00025 1.00402 D294 3.11683 0.00000 0.00002 -0.00026 -0.00025 3.11658 D295 1.03897 0.00000 0.00001 -0.00025 -0.00024 1.03873 D296 -1.06488 0.00000 0.00001 -0.00026 -0.00025 -1.06513 D297 1.07938 0.00000 0.00002 -0.00027 -0.00025 1.07913 D298 -0.99848 0.00000 0.00001 -0.00026 -0.00024 -0.99872 D299 -3.10233 0.00000 0.00002 -0.00027 -0.00025 -3.10258 D300 -0.90800 0.00000 0.00001 -0.00004 -0.00003 -0.90803 D301 -3.00570 0.00000 0.00001 -0.00003 -0.00003 -3.00573 D302 1.20173 0.00000 0.00000 -0.00002 -0.00002 1.20171 D303 1.15217 0.00000 0.00001 -0.00003 -0.00002 1.15215 D304 -0.94553 0.00000 0.00001 -0.00003 -0.00002 -0.94555 D305 -3.02128 0.00000 0.00001 -0.00002 -0.00001 -3.02129 D306 -3.07660 0.00000 0.00000 -0.00002 -0.00002 -3.07662 D307 1.10888 0.00000 0.00000 -0.00001 -0.00002 1.10886 D308 -0.96687 0.00000 0.00000 -0.00001 -0.00001 -0.96688 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002420 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.745647D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 00:24:31 2013, MaxMem= 2147483648 cpu: 12.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.82D-05 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 50 0 0.105854 -0.558145 -1.487704 2 15 0 1.867289 0.365947 0.181005 3 6 0 3.203043 0.461058 -1.139516 4 6 0 3.602162 1.756587 -1.579953 5 6 0 4.634437 1.875993 -2.518844 6 1 0 4.942949 2.863384 -2.854355 7 6 0 5.286544 0.751960 -3.021594 8 1 0 6.100625 0.863878 -3.736389 9 6 0 4.881138 -0.513837 -2.611460 10 1 0 5.377118 -1.394540 -3.016326 11 6 0 3.834766 -0.686449 -1.693115 12 6 0 2.902791 3.018257 -1.084642 13 1 0 2.526240 2.806755 -0.077115 14 6 0 1.672123 3.321427 -1.963352 15 1 0 1.975034 3.483576 -3.006937 16 1 0 1.154658 4.221551 -1.604965 17 1 0 0.957752 2.487038 -1.940358 18 6 0 3.810377 4.255875 -0.980173 19 1 0 4.720526 4.032594 -0.408747 20 1 0 3.267650 5.064029 -0.471441 21 1 0 4.107445 4.631770 -1.968757 22 6 0 3.441208 -2.122202 -1.359416 23 1 0 2.555694 -2.098043 -0.724804 24 6 0 4.547375 -2.840117 -0.562393 25 1 0 5.472965 -2.892783 -1.152537 26 1 0 4.235275 -3.865279 -0.320304 27 1 0 4.756468 -2.313125 0.374266 28 6 0 3.066199 -2.920616 -2.624933 29 1 0 2.273023 -2.413597 -3.190355 30 1 0 2.708509 -3.920689 -2.342691 31 1 0 3.931430 -3.045692 -3.288684 32 6 0 2.643791 -0.801057 1.423796 33 6 0 2.131088 -2.072794 1.801971 34 6 0 2.825545 -2.842327 2.746000 35 1 0 2.430698 -3.813971 3.033271 36 6 0 4.014186 -2.396153 3.316221 37 1 0 4.546646 -3.017291 4.034840 38 6 0 4.505556 -1.143751 2.964186 39 1 0 5.428142 -0.780362 3.413317 40 6 0 3.834440 -0.324605 2.046445 41 6 0 0.827436 -2.633733 1.257519 42 1 0 0.665734 -2.175988 0.268758 43 6 0 -0.352810 -2.214516 2.147000 44 1 0 -0.218599 -2.627014 3.156388 45 1 0 -1.298766 -2.591337 1.740337 46 1 0 -0.425840 -1.123817 2.224039 47 6 0 0.823697 -4.153811 1.019021 48 1 0 1.696469 -4.466036 0.431984 49 1 0 -0.086580 -4.433424 0.472472 50 1 0 0.824955 -4.712249 1.964337 51 6 0 4.445126 1.050817 1.778340 52 1 0 3.758463 1.613841 1.141112 53 6 0 5.787839 0.936276 1.031558 54 1 0 6.518890 0.382613 1.637457 55 1 0 6.196387 1.936577 0.832416 56 1 0 5.660471 0.418183 0.075027 57 6 0 4.597046 1.866838 3.077989 58 1 0 3.633150 1.960828 3.594896 59 1 0 4.968356 2.874115 2.843790 60 1 0 5.310483 1.396033 3.767528 61 15 0 -1.881218 0.179908 -0.247142 62 6 0 -3.440537 -0.315951 -1.098139 63 6 0 -4.358254 0.699368 -1.486327 64 6 0 -5.560743 0.336142 -2.103675 65 1 0 -6.266269 1.115409 -2.386556 66 6 0 -5.859043 -0.997654 -2.372273 67 1 0 -6.794775 -1.263724 -2.861780 68 6 0 -4.950397 -1.988674 -2.012619 69 1 0 -5.182950 -3.030044 -2.226682 70 6 0 -3.745655 -1.681583 -1.364329 71 6 0 -4.094154 2.178811 -1.242719 72 1 0 -3.051125 2.273267 -0.924002 73 6 0 -4.985186 2.725566 -0.111344 74 1 0 -6.046181 2.638127 -0.384821 75 1 0 -4.761767 3.785828 0.068314 76 1 0 -4.818066 2.174912 0.820415 77 6 0 -4.243095 3.020109 -2.524123 78 1 0 -3.604696 2.629123 -3.326872 79 1 0 -3.953027 4.060113 -2.320708 80 1 0 -5.281038 3.026309 -2.882656 81 6 0 -2.841852 -2.852440 -0.984824 82 1 0 -2.036594 -2.463836 -0.352539 83 6 0 -3.576855 -3.934034 -0.166545 84 1 0 -4.047906 -3.505869 0.725278 85 1 0 -2.862326 -4.704791 0.153233 86 1 0 -4.356257 -4.427130 -0.761934 87 6 0 -2.195836 -3.479741 -2.235922 88 1 0 -2.966533 -3.912663 -2.888226 89 1 0 -1.499338 -4.279702 -1.946541 90 1 0 -1.642566 -2.729360 -2.814971 91 6 0 -2.345612 1.016354 1.336036 92 6 0 -1.866856 2.324278 1.630611 93 6 0 -2.381060 2.992902 2.750301 94 1 0 -2.027206 3.999336 2.964256 95 6 0 -3.332298 2.409370 3.580318 96 1 0 -3.726007 2.955993 4.435846 97 6 0 -3.763195 1.113539 3.313455 98 1 0 -4.490448 0.640404 3.970114 99 6 0 -3.277186 0.392472 2.215436 100 6 0 -0.830573 3.078613 0.800761 101 1 0 -0.489879 2.430021 -0.012868 102 6 0 -1.425426 4.360068 0.178584 103 1 0 -2.295117 4.144558 -0.451408 104 1 0 -0.667756 4.861495 -0.438023 105 1 0 -1.739972 5.059642 0.964928 106 6 0 0.402398 3.439026 1.655404 107 1 0 1.131319 3.984150 1.042763 108 1 0 0.886208 2.535494 2.042233 109 1 0 0.120104 4.083850 2.498456 110 6 0 -3.799139 -1.027999 2.034652 111 1 0 -3.213588 -1.503072 1.244339 112 6 0 -5.282234 -1.027795 1.612817 113 1 0 -5.894733 -0.576636 2.405897 114 1 0 -5.634185 -2.055822 1.453225 115 1 0 -5.436181 -0.462598 0.688936 116 6 0 -3.611251 -1.879260 3.307787 117 1 0 -2.576266 -1.840944 3.664300 118 1 0 -3.869225 -2.925598 3.094012 119 1 0 -4.268227 -1.531970 4.115984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749457 0.0418150 0.0392567 Leave Link 202 at Wed Oct 9 00:24:31 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1682 symmetry adapted cartesian basis functions of A symmetry. There are 1582 symmetry adapted basis functions of A symmetry. 1582 basis functions, 2484 primitive gaussians, 1682 cartesian basis functions 195 alpha electrons 195 beta electrons nuclear repulsion energy 7921.5310188969 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3393360603 Hartrees. Nuclear repulsion after empirical dispersion term = 7921.1916828367 Hartrees. No density basis found on file 724. Leave Link 301 at Wed Oct 9 00:24:31 2013, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125506 LenP2D= 260155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1582 RedAO= T EigKep= 4.00D-05 NBF= 1582 NBsUse= 1582 1.00D-06 EigRej= -1.00D+00 NBFU= 1582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1446 1446 1446 1447 1447 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Oct 9 00:24:44 2013, MaxMem= 2147483648 cpu: 99.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 00:24:44 2013, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippsn_6311.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000007 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 00:24:55 2013, MaxMem= 2147483648 cpu: 84.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8531880 IEndB= 8531880 NGot= 2147483648 MDV= 2141799215 LenX= 2141799215 LenY= 2138968409 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -2555.42146007838 DIIS: error= 1.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2555.42146007838 IErMin= 1 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=3.85D-05 OVMax= 9.88D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 6.73D-07 CP: 1.00D+00 E= -2555.42146059412 Delta-E= -0.000000515745 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2555.42146059412 IErMin= 2 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 3.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01 0.987D+00 Coeff: 0.133D-01 0.987D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=4.84D-05 DE=-5.16D-07 OVMax= 7.16D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 8.93D-01 E= -2555.42146057143 Delta-E= 0.000000022688 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2555.42146059412 IErMin= 2 ErrMin= 1.04D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.708D+00 0.294D+00 Coeff: -0.150D-02 0.708D+00 0.294D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.84D-05 DE= 2.27D-08 OVMax= 6.26D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 9.54D-01 4.04D-01 E= -2555.42146059810 Delta-E= -0.000000026668 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2555.42146059810 IErMin= 4 ErrMin= 6.30D-07 ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.429D+00 0.210D+00 0.363D+00 Coeff: -0.186D-02 0.429D+00 0.210D+00 0.363D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=8.27D-06 DE=-2.67D-08 OVMax= 2.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 9.61D-01 3.48D-01 3.00D-01 E= -2555.42146059881 Delta-E= -0.000000000704 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2555.42146059881 IErMin= 5 ErrMin= 4.55D-07 ErrMax= 4.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.248D+00 0.128D+00 0.294D+00 0.332D+00 Coeff: -0.118D-02 0.248D+00 0.128D+00 0.294D+00 0.332D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=4.57D-06 DE=-7.04D-10 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.16D-09 CP: 1.00D+00 9.62D-01 3.53D-01 4.60D-01 3.34D-01 E= -2555.42146059876 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2555.42146059881 IErMin= 6 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-03 0.109D+00 0.596D-01 0.163D+00 0.279D+00 0.390D+00 Coeff: -0.557D-03 0.109D+00 0.596D-01 0.163D+00 0.279D+00 0.390D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=1.14D-06 DE= 4.18D-11 OVMax= 3.94D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.80D-09 CP: 1.00D+00 9.61D-01 3.59D-01 4.21D-01 4.61D-01 CP: 5.08D-01 E= -2555.42146059928 Delta-E= -0.000000000515 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2555.42146059928 IErMin= 7 ErrMin= 4.08D-08 ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.263D-01 0.161D-01 0.539D-01 0.126D+00 0.271D+00 Coeff-Com: 0.507D+00 Coeff: -0.148D-03 0.263D-01 0.161D-01 0.539D-01 0.126D+00 0.271D+00 Coeff: 0.507D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=2.45D-07 DE=-5.15D-10 OVMax= 7.27D-07 SCF Done: E(RB97D) = -2555.42146060 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0045 KE= 2.544067150604D+03 PE=-2.180955165691D+04 EE= 8.788871362866D+03 Leave Link 502 at Wed Oct 9 00:36:00 2013, MaxMem= 2147483648 cpu: 5305.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 174345 NPrTT= 591361 LenC2= 125506 LenP2D= 260155. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Oct 9 00:36:07 2013, MaxMem= 2147483648 cpu: 46.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 00:36:08 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Leave Link 703 at Wed Oct 9 00:47:00 2013, MaxMem= 2147483648 cpu: 5215.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l716.exe) Dipole =-4.91318923D-01-2.27235766D-01 1.13921261D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000001808 0.000000814 0.000004330 2 15 0.000002466 -0.000005232 -0.000004851 3 6 -0.000004156 0.000003047 0.000003646 4 6 0.000008525 -0.000006241 -0.000002403 5 6 -0.000002673 -0.000002712 -0.000003404 6 1 0.000002995 -0.000005656 -0.000001827 7 6 -0.000000788 -0.000003417 -0.000002707 8 1 0.000000223 -0.000005048 -0.000001462 9 6 -0.000002415 -0.000008571 -0.000004552 10 1 -0.000001507 -0.000004656 -0.000003368 11 6 0.000002911 -0.000002133 0.000003733 12 6 0.000000855 -0.000009886 -0.000006245 13 1 0.000005238 -0.000002173 0.000000086 14 6 0.000000859 -0.000004900 -0.000001444 15 1 0.000003267 -0.000002256 -0.000000110 16 1 0.000000775 0.000001007 0.000001293 17 1 0.000001522 -0.000004074 -0.000001154 18 6 0.000003431 -0.000003431 0.000003038 19 1 0.000003709 -0.000002752 0.000000820 20 1 0.000004509 -0.000002870 0.000000256 21 1 0.000003330 -0.000003492 0.000000181 22 6 -0.000000642 -0.000002838 0.000000075 23 1 -0.000000466 -0.000003075 -0.000003344 24 6 -0.000000893 -0.000002262 -0.000003418 25 1 -0.000003081 -0.000004748 -0.000002762 26 1 -0.000001909 -0.000002213 -0.000000841 27 1 -0.000002971 -0.000003137 -0.000002148 28 6 -0.000000740 -0.000000039 -0.000001547 29 1 -0.000002669 -0.000003391 -0.000002066 30 1 -0.000003453 -0.000002811 -0.000002825 31 1 -0.000002853 -0.000003342 -0.000002530 32 6 0.000001820 0.000007940 0.000000669 33 6 -0.000001837 -0.000005554 -0.000002781 34 6 -0.000001978 -0.000001401 0.000001536 35 1 -0.000000254 0.000002163 0.000002751 36 6 -0.000002521 0.000000516 -0.000003353 37 1 -0.000000287 -0.000001166 -0.000000599 38 6 0.000000079 -0.000001765 -0.000002740 39 1 -0.000001835 -0.000003400 -0.000001210 40 6 0.000003301 -0.000003704 0.000004716 41 6 0.000005294 -0.000002044 -0.000003541 42 1 -0.000002495 -0.000001856 0.000001980 43 6 -0.000004632 0.000000562 0.000000037 44 1 -0.000004339 0.000001810 0.000000351 45 1 -0.000001270 0.000002049 0.000000337 46 1 -0.000003200 0.000000174 0.000001517 47 6 -0.000008203 0.000002011 -0.000002082 48 1 -0.000004107 0.000000434 -0.000001006 49 1 -0.000002996 0.000001031 -0.000000511 50 1 -0.000002097 -0.000000834 -0.000005436 51 6 -0.000002380 -0.000003975 -0.000006073 52 1 0.000001122 -0.000004146 0.000003297 53 6 0.000001107 -0.000003001 -0.000001222 54 1 0.000001587 -0.000004315 -0.000000901 55 1 0.000001883 -0.000005081 -0.000002509 56 1 0.000001358 -0.000002968 -0.000002207 57 6 0.000002596 -0.000002352 0.000000832 58 1 0.000002435 -0.000001136 -0.000000606 59 1 0.000002310 -0.000001564 0.000000496 60 1 0.000001869 -0.000002024 -0.000001743 61 15 -0.000008458 0.000004891 -0.000013177 62 6 -0.000000498 0.000015324 0.000007078 63 6 -0.000000939 0.000000370 0.000000246 64 6 0.000000141 0.000002178 -0.000001158 65 1 0.000000075 0.000001575 0.000001492 66 6 -0.000001805 0.000004384 0.000005003 67 1 -0.000001942 0.000004062 0.000001186 68 6 -0.000002420 -0.000001402 0.000000794 69 1 -0.000004641 0.000000439 0.000001980 70 6 0.000001304 -0.000003775 0.000003426 71 6 0.000003916 -0.000003115 -0.000001282 72 1 0.000000950 0.000000149 0.000002038 73 6 0.000000501 0.000002573 0.000000601 74 1 0.000001338 0.000004126 0.000003108 75 1 0.000001602 0.000004093 0.000002976 76 1 0.000001518 0.000002466 0.000003616 77 6 0.000003117 0.000001514 0.000002350 78 1 0.000001406 0.000001450 0.000001363 79 1 0.000003040 0.000002201 0.000001717 80 1 0.000000643 0.000001947 0.000001159 81 6 -0.000002371 -0.000001089 -0.000001247 82 1 -0.000002536 0.000000227 -0.000006405 83 6 0.000000209 0.000008058 -0.000000847 84 1 -0.000002908 0.000001540 0.000000088 85 1 -0.000004861 0.000002565 0.000000005 86 1 -0.000005025 0.000003278 -0.000005183 87 6 -0.000005538 0.000000525 -0.000003350 88 1 -0.000002137 0.000001327 -0.000000285 89 1 -0.000005248 0.000000791 0.000000298 90 1 -0.000002293 0.000000911 0.000000666 91 6 0.000005328 -0.000001392 0.000003318 92 6 -0.000000372 0.000002633 0.000001944 93 6 0.000001729 0.000004064 0.000001681 94 1 0.000003911 0.000001135 0.000001384 95 6 0.000002575 0.000002961 0.000000424 96 1 0.000002706 0.000003676 0.000002963 97 6 -0.000000209 0.000004212 0.000004596 98 1 0.000001637 0.000006468 0.000002080 99 6 -0.000001257 0.000003386 0.000000834 100 6 0.000000948 -0.000001996 0.000003234 101 1 0.000003349 0.000002674 0.000001121 102 6 0.000003907 -0.000001422 0.000002656 103 1 0.000002716 0.000001679 0.000002107 104 1 0.000005823 0.000000382 0.000000543 105 1 0.000003037 0.000002434 0.000001854 106 6 0.000002176 0.000003722 0.000001280 107 1 0.000002929 0.000000024 0.000001105 108 1 0.000002338 -0.000001690 0.000000042 109 1 0.000004315 0.000000041 0.000000935 110 6 0.000000367 0.000007705 0.000005186 111 1 -0.000004083 0.000003787 0.000000453 112 6 -0.000000274 0.000001717 0.000001905 113 1 -0.000000171 0.000006089 0.000001353 114 1 -0.000000882 0.000004759 0.000001568 115 1 -0.000000886 0.000004164 0.000001178 116 6 -0.000001096 0.000001469 0.000000747 117 1 -0.000001108 0.000003315 0.000000274 118 1 -0.000003416 0.000003137 0.000001908 119 1 0.000000293 0.000003370 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015324 RMS 0.000003179 Leave Link 716 at Wed Oct 9 00:47:01 2013, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025817 RMS 0.000003108 Search for a local minimum. Step number 34 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31081D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 10 9 12 11 14 15 13 17 18 16 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -9.95D-09 DEPred=-1.75D-08 R= 5.70D-01 Trust test= 5.70D-01 RLast= 2.35D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 1 0 1 1 -1 1 -1 1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00138 0.00191 0.00220 0.00226 0.00229 Eigenvalues --- 0.00230 0.00230 0.00231 0.00231 0.00231 Eigenvalues --- 0.00232 0.00234 0.00236 0.00238 0.00248 Eigenvalues --- 0.00253 0.00297 0.00392 0.00480 0.00505 Eigenvalues --- 0.00752 0.00812 0.00899 0.00944 0.01022 Eigenvalues --- 0.01119 0.01162 0.01227 0.01243 0.01254 Eigenvalues --- 0.01291 0.01394 0.01434 0.01552 0.01696 Eigenvalues --- 0.01701 0.01837 0.01892 0.01998 0.02034 Eigenvalues --- 0.02040 0.02046 0.02051 0.02052 0.02055 Eigenvalues --- 0.02062 0.02082 0.02085 0.02093 0.02094 Eigenvalues --- 0.02110 0.02117 0.02130 0.02132 0.02201 Eigenvalues --- 0.02305 0.02487 0.02693 0.02953 0.03226 Eigenvalues --- 0.03401 0.03600 0.03653 0.03693 0.03747 Eigenvalues --- 0.03780 0.03947 0.04006 0.04174 0.04306 Eigenvalues --- 0.04545 0.04751 0.04837 0.04858 0.04887 Eigenvalues --- 0.04906 0.04978 0.05023 0.05197 0.05297 Eigenvalues --- 0.05327 0.05355 0.05370 0.05379 0.05386 Eigenvalues --- 0.05398 0.05402 0.05411 0.05424 0.05430 Eigenvalues --- 0.05449 0.05472 0.05477 0.05480 0.05485 Eigenvalues --- 0.05497 0.05506 0.05523 0.05543 0.05549 Eigenvalues --- 0.05554 0.05555 0.05568 0.05574 0.05578 Eigenvalues --- 0.05580 0.05583 0.05588 0.05596 0.05600 Eigenvalues --- 0.05609 0.05620 0.05660 0.05666 0.05727 Eigenvalues --- 0.05747 0.05775 0.05956 0.06403 0.07309 Eigenvalues --- 0.08030 0.08103 0.10008 0.10947 0.13374 Eigenvalues --- 0.14332 0.14729 0.15355 0.15808 0.15891 Eigenvalues --- 0.15991 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16011 Eigenvalues --- 0.16015 0.16016 0.16025 0.16043 0.16053 Eigenvalues --- 0.16062 0.16073 0.16089 0.16112 0.16141 Eigenvalues --- 0.16154 0.16210 0.16212 0.16277 0.16362 Eigenvalues --- 0.16467 0.16888 0.16913 0.17024 0.17151 Eigenvalues --- 0.17262 0.17695 0.17889 0.18041 0.18239 Eigenvalues --- 0.18530 0.18657 0.18844 0.18927 0.19017 Eigenvalues --- 0.19283 0.20088 0.21250 0.21628 0.21959 Eigenvalues --- 0.22045 0.22125 0.22166 0.22187 0.22661 Eigenvalues --- 0.22776 0.23370 0.23501 0.23520 0.23592 Eigenvalues --- 0.24276 0.24686 0.24811 0.24976 0.24992 Eigenvalues --- 0.25150 0.25383 0.26222 0.26503 0.27432 Eigenvalues --- 0.27764 0.27848 0.27977 0.28018 0.28026 Eigenvalues --- 0.28061 0.28080 0.28090 0.28148 0.28182 Eigenvalues --- 0.28210 0.28224 0.28272 0.28301 0.28412 Eigenvalues --- 0.28598 0.28710 0.29174 0.29562 0.29700 Eigenvalues --- 0.29737 0.29980 0.30213 0.30809 0.31044 Eigenvalues --- 0.31732 0.31953 0.32974 0.33057 0.33237 Eigenvalues --- 0.33315 0.33349 0.33355 0.33364 0.33369 Eigenvalues --- 0.33372 0.33388 0.33392 0.33398 0.33400 Eigenvalues --- 0.33403 0.33405 0.33414 0.33415 0.33418 Eigenvalues --- 0.33422 0.33425 0.33430 0.33433 0.33437 Eigenvalues --- 0.33442 0.33446 0.33452 0.33453 0.33466 Eigenvalues --- 0.33474 0.33494 0.33495 0.33502 0.33509 Eigenvalues --- 0.33517 0.33520 0.33540 0.33561 0.33566 Eigenvalues --- 0.33614 0.33644 0.33682 0.33712 0.33741 Eigenvalues --- 0.33790 0.33855 0.33873 0.33892 0.33960 Eigenvalues --- 0.34015 0.34067 0.34228 0.34264 0.34534 Eigenvalues --- 0.34546 0.34552 0.34560 0.34576 0.34587 Eigenvalues --- 0.34615 0.34620 0.34657 0.34693 0.34718 Eigenvalues --- 0.34746 0.34791 0.34935 0.35127 0.35639 Eigenvalues --- 0.36160 0.38421 0.38680 0.39092 0.39388 Eigenvalues --- 0.40298 0.41537 0.42101 0.42240 0.42428 Eigenvalues --- 0.42665 0.44029 0.44388 0.44478 0.44531 Eigenvalues --- 0.44580 0.44718 0.44857 0.45045 0.45687 Eigenvalues --- 0.45702 0.45778 0.45920 0.47947 0.50282 Eigenvalues --- 0.53593 0.66645 0.78860 0.99169 1.20254 Eigenvalues --- 2.38797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-9.77309965D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.77D-07 SmlDif= 1.00D-05 RMS Error= 0.6176359247D-05 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.76278 0.35124 -0.06061 -0.07152 0.01811 Iteration 1 RMS(Cart)= 0.00029788 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.34D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90645 0.00000 -0.00001 0.00004 0.00003 4.90648 R2 4.64126 0.00000 -0.00002 0.00005 0.00004 4.64129 R3 3.55402 0.00000 0.00000 0.00000 0.00000 3.55402 R4 3.54009 0.00000 0.00001 0.00000 0.00001 3.54010 R5 2.69356 -0.00001 0.00000 0.00000 0.00001 2.69356 R6 2.68735 0.00000 0.00000 -0.00001 0.00000 2.68734 R7 2.64654 -0.00001 0.00000 -0.00001 -0.00001 2.64653 R8 2.88223 -0.00001 0.00000 0.00000 0.00000 2.88222 R9 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R10 2.63307 0.00000 0.00000 -0.00001 -0.00001 2.63306 R11 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R12 2.62856 0.00000 0.00000 -0.00001 -0.00001 2.62855 R13 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R14 2.65104 0.00000 0.00000 -0.00001 -0.00001 2.65103 R15 2.88307 0.00000 0.00000 0.00000 0.00000 2.88307 R16 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R17 2.91446 0.00000 0.00000 -0.00001 -0.00001 2.91445 R18 2.90694 0.00000 0.00000 0.00000 0.00000 2.90694 R19 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 R20 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R21 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 R22 2.07419 0.00000 0.00000 0.00000 0.00000 2.07418 R23 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R24 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 R25 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R26 2.91181 0.00000 0.00000 -0.00001 0.00000 2.91180 R27 2.91510 0.00000 0.00000 -0.00001 0.00000 2.91509 R28 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R29 2.07610 0.00000 0.00000 -0.00001 -0.00001 2.07609 R30 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 R31 2.07517 0.00000 0.00000 0.00000 0.00000 2.07517 R32 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 R33 2.07426 0.00000 0.00000 0.00000 0.00000 2.07425 R34 2.68793 0.00001 0.00000 -0.00001 -0.00001 2.68792 R35 2.69400 0.00000 0.00000 0.00000 0.00001 2.69400 R36 2.64942 0.00000 0.00001 -0.00001 -0.00001 2.64942 R37 2.87250 0.00000 0.00000 0.00001 0.00002 2.87252 R38 2.05496 0.00000 0.00000 -0.00001 -0.00001 2.05495 R39 2.63011 0.00000 0.00000 -0.00001 -0.00001 2.63010 R40 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R41 2.62793 0.00000 0.00000 -0.00001 0.00000 2.62793 R42 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R43 2.64808 0.00000 0.00000 -0.00001 -0.00001 2.64806 R44 2.88863 0.00000 0.00001 -0.00001 0.00000 2.88862 R45 2.08155 0.00000 0.00000 -0.00001 0.00000 2.08155 R46 2.90299 0.00001 -0.00001 0.00002 0.00001 2.90300 R47 2.90768 0.00000 0.00000 0.00000 0.00000 2.90768 R48 2.07615 0.00000 0.00000 0.00001 0.00000 2.07615 R49 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R50 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R51 2.07339 0.00000 0.00000 -0.00001 -0.00001 2.07338 R52 2.07483 0.00000 0.00000 -0.00001 -0.00001 2.07483 R53 2.07481 0.00000 0.00000 0.00001 0.00000 2.07481 R54 2.06540 0.00000 0.00000 -0.00001 -0.00001 2.06538 R55 2.91145 0.00000 0.00000 0.00000 -0.00001 2.91145 R56 2.91414 0.00000 0.00000 0.00000 0.00000 2.91413 R57 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 R58 2.07627 0.00000 0.00000 -0.00001 0.00000 2.07626 R59 2.06974 0.00000 0.00000 0.00000 0.00000 2.06974 R60 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 R61 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R62 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 R63 3.48528 0.00000 0.00001 -0.00001 0.00000 3.48528 R64 3.49561 0.00000 0.00000 0.00002 0.00002 3.49563 R65 2.68831 -0.00001 0.00001 -0.00001 0.00000 2.68830 R66 2.69172 0.00002 0.00000 0.00001 0.00002 2.69174 R67 2.64496 0.00000 0.00000 -0.00002 -0.00002 2.64495 R68 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0.00000 0.00004 -0.00013 -0.00009 1.03864 D296 -1.06513 0.00000 0.00004 -0.00013 -0.00010 -1.06522 D297 1.07913 0.00000 0.00003 -0.00011 -0.00008 1.07906 D298 -0.99872 0.00000 0.00004 -0.00011 -0.00008 -0.99880 D299 -3.10258 0.00000 0.00003 -0.00011 -0.00008 -3.10266 D300 -0.90803 0.00000 0.00001 -0.00001 0.00000 -0.90803 D301 -3.00573 0.00000 0.00001 -0.00001 0.00000 -3.00573 D302 1.20171 0.00000 0.00001 0.00000 0.00001 1.20172 D303 1.15215 0.00000 0.00001 -0.00002 -0.00001 1.15214 D304 -0.94555 0.00000 0.00001 -0.00002 -0.00001 -0.94556 D305 -3.02129 0.00000 0.00001 -0.00001 0.00000 -3.02130 D306 -3.07662 0.00000 0.00001 -0.00003 -0.00002 -3.07664 D307 1.10886 0.00000 0.00001 -0.00003 -0.00002 1.10884 D308 -0.96688 0.00000 0.00001 -0.00003 -0.00001 -0.96689 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.238062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5964 -DE/DX = 0.0 ! ! R2 R(1,61) 2.456 -DE/DX = 0.0 ! ! R3 R(2,3) 1.8807 -DE/DX = 0.0 ! ! R4 R(2,32) 1.8733 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4254 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4221 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R8 R(4,12) 1.5252 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0875 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3934 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,9) 1.391 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0888 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4029 -DE/DX = 0.0 ! ! R15 R(11,22) 1.5257 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0962 -DE/DX = 0.0 ! ! R17 R(12,14) 1.5423 -DE/DX = 0.0 ! ! R18 R(12,18) 1.5383 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0987 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0984 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0976 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0984 -DE/DX = 0.0 ! ! R24 R(18,21) 1.0986 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0897 -DE/DX = 0.0 ! ! R26 R(22,24) 1.5409 -DE/DX = 0.0 ! ! R27 R(22,28) 1.5426 -DE/DX = 0.0 ! ! R28 R(24,25) 1.099 -DE/DX = 0.0 ! ! R29 R(24,26) 1.0986 -DE/DX = 0.0 ! ! R30 R(24,27) 1.0949 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0981 -DE/DX = 0.0 ! ! R32 R(28,30) 1.099 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0976 -DE/DX = 0.0 ! ! R34 R(32,33) 1.4224 -DE/DX = 0.0 ! ! R35 R(32,40) 1.4256 -DE/DX = 0.0 ! ! R36 R(33,34) 1.402 -DE/DX = 0.0 ! ! R37 R(33,41) 1.5201 -DE/DX = 0.0 ! ! R38 R(34,35) 1.0874 -DE/DX = 0.0 ! ! R39 R(34,36) 1.3918 -DE/DX = 0.0 ! ! R40 R(36,37) 1.0889 -DE/DX = 0.0 ! ! R41 R(36,38) 1.3906 -DE/DX = 0.0 ! ! R42 R(38,39) 1.0885 -DE/DX = 0.0 ! ! R43 R(38,40) 1.4013 -DE/DX = 0.0 ! ! R44 R(40,51) 1.5286 -DE/DX = 0.0 ! ! R45 R(41,42) 1.1015 -DE/DX = 0.0 ! ! R46 R(41,43) 1.5362 -DE/DX = 0.0 ! ! R47 R(41,47) 1.5387 -DE/DX = 0.0 ! ! R48 R(43,44) 1.0986 -DE/DX = 0.0 ! ! R49 R(43,45) 1.0964 -DE/DX = 0.0 ! ! R50 R(43,46) 1.0959 -DE/DX = 0.0 ! ! R51 R(47,48) 1.0972 -DE/DX = 0.0 ! ! R52 R(47,49) 1.098 -DE/DX = 0.0 ! ! R53 R(47,50) 1.0979 -DE/DX = 0.0 ! ! R54 R(51,52) 1.093 -DE/DX = 0.0 ! ! R55 R(51,53) 1.5407 -DE/DX = 0.0 ! ! R56 R(51,57) 1.5421 -DE/DX = 0.0 ! ! R57 R(53,54) 1.0991 -DE/DX = 0.0 ! ! R58 R(53,55) 1.0987 -DE/DX = 0.0 ! ! R59 R(53,56) 1.0953 -DE/DX = 0.0 ! ! R60 R(57,58) 1.0978 -DE/DX = 0.0 ! ! R61 R(57,59) 1.0988 -DE/DX = 0.0 ! ! R62 R(57,60) 1.0982 -DE/DX = 0.0 ! ! R63 R(61,62) 1.8443 -DE/DX = 0.0 ! ! R64 R(61,91) 1.8498 -DE/DX = 0.0 ! ! R65 R(62,63) 1.4226 -DE/DX = 0.0 ! ! R66 R(62,70) 1.4244 -DE/DX = 0.0 ! ! R67 R(63,64) 1.3997 -DE/DX = 0.0 ! ! R68 R(63,71) 1.5224 -DE/DX = 0.0 ! ! R69 R(64,65) 1.0886 -DE/DX = 0.0 ! ! R70 R(64,66) 1.3929 -DE/DX = 0.0 ! ! R71 R(66,67) 1.089 -DE/DX = 0.0 ! ! R72 R(66,68) 1.3918 -DE/DX = 0.0 ! ! R73 R(68,69) 1.0883 -DE/DX = 0.0 ! ! R74 R(68,70) 1.4021 -DE/DX = 0.0 ! ! R75 R(70,81) 1.527 -DE/DX = 0.0 ! ! R76 R(71,72) 1.0947 -DE/DX = 0.0 ! ! R77 R(71,73) 1.5404 -DE/DX = 0.0 ! ! R78 R(71,77) 1.5401 -DE/DX = 0.0 ! ! R79 R(73,74) 1.0992 -DE/DX = 0.0 ! ! R80 R(73,75) 1.0983 -DE/DX = 0.0 ! ! R81 R(73,76) 1.0951 -DE/DX = 0.0 ! ! R82 R(77,78) 1.0976 -DE/DX = 0.0 ! ! R83 R(77,79) 1.0987 -DE/DX = 0.0 ! ! R84 R(77,80) 1.0981 -DE/DX = 0.0 ! ! R85 R(81,82) 1.0951 -DE/DX = 0.0 ! ! R86 R(81,83) 1.5426 -DE/DX = 0.0 ! ! R87 R(81,87) 1.5415 -DE/DX = 0.0 ! ! R88 R(83,84) 1.0957 -DE/DX = 0.0 ! ! R89 R(83,85) 1.0986 -DE/DX = 0.0 ! ! R90 R(83,86) 1.0978 -DE/DX = 0.0 ! ! R91 R(87,88) 1.0986 -DE/DX = 0.0 ! ! R92 R(87,89) 1.0994 -DE/DX = 0.0 ! ! R93 R(87,90) 1.0975 -DE/DX = 0.0 ! ! R94 R(91,92) 1.4236 -DE/DX = 0.0 ! ! R95 R(91,99) 1.4249 -DE/DX = 0.0 ! ! R96 R(92,93) 1.4018 -DE/DX = 0.0 ! ! R97 R(92,100) 1.5269 -DE/DX = 0.0 ! ! R98 R(93,94) 1.0881 -DE/DX = 0.0 ! ! R99 R(93,95) 1.3908 -DE/DX = 0.0 ! ! R100 R(95,96) 1.0889 -DE/DX = 0.0 ! ! R101 R(95,97) 1.3914 -DE/DX = 0.0 ! ! R102 R(97,98) 1.0881 -DE/DX = 0.0 ! ! R103 R(97,99) 1.4006 -DE/DX = 0.0 ! ! R104 R(99,110) 1.5241 -DE/DX = 0.0 ! ! R105 R(100,101) 1.0949 -DE/DX = 0.0 ! ! R106 R(100,102) 1.5437 -DE/DX = 0.0 ! ! R107 R(100,106) 1.5429 -DE/DX = 0.0 ! ! R108 R(102,103) 1.0953 -DE/DX = 0.0 ! ! R109 R(102,104) 1.098 -DE/DX = 0.0 ! ! R110 R(102,105) 1.0985 -DE/DX = 0.0 ! ! R111 R(106,107) 1.0972 -DE/DX = 0.0 ! ! R112 R(106,108) 1.0955 -DE/DX = 0.0 ! ! R113 R(106,109) 1.0983 -DE/DX = 0.0 ! ! R114 R(110,111) 1.0923 -DE/DX = 0.0 ! ! R115 R(110,112) 1.5419 -DE/DX = 0.0 ! ! R116 R(110,116) 1.543 -DE/DX = 0.0 ! ! R117 R(112,113) 1.0989 -DE/DX = 0.0 ! ! R118 R(112,114) 1.0983 -DE/DX = 0.0 ! ! R119 R(112,115) 1.0939 -DE/DX = 0.0 ! ! R120 R(116,117) 1.0953 -DE/DX = 0.0 ! ! R121 R(116,118) 1.0987 -DE/DX = 0.0 ! ! R122 R(116,119) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,61) 96.7356 -DE/DX = 0.0 ! ! A2 A(1,2,3) 92.7839 -DE/DX = 0.0 ! ! A3 A(1,2,32) 119.0692 -DE/DX = 0.0 ! ! A4 A(3,2,32) 101.7075 -DE/DX = 0.0 ! ! A5 A(2,3,4) 117.5033 -DE/DX = 0.0 ! ! A6 A(2,3,11) 123.2322 -DE/DX = 0.0 ! ! A7 A(4,3,11) 119.2578 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.4088 -DE/DX = 0.0 ! ! A9 A(3,4,12) 121.5415 -DE/DX = 0.0 ! ! A10 A(5,4,12) 119.0234 -DE/DX = 0.0 ! ! A11 A(4,5,6) 119.5602 -DE/DX = 0.0 ! ! A12 A(4,5,7) 121.2033 -DE/DX = 0.0 ! ! A13 A(6,5,7) 119.2323 -DE/DX = 0.0 ! ! A14 A(5,7,8) 120.2472 -DE/DX = 0.0 ! ! A15 A(5,7,9) 119.4272 -DE/DX = 0.0 ! ! A16 A(8,7,9) 120.3233 -DE/DX = 0.0 ! ! A17 A(7,9,10) 119.5817 -DE/DX = 0.0 ! ! A18 A(7,9,11) 121.4917 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.9239 -DE/DX = 0.0 ! ! A20 A(3,11,9) 119.1362 -DE/DX = 0.0 ! ! A21 A(3,11,22) 124.0303 -DE/DX = 0.0 ! ! A22 A(9,11,22) 116.8322 -DE/DX = 0.0 ! ! A23 A(4,12,13) 107.241 -DE/DX = 0.0 ! ! A24 A(4,12,14) 110.089 -DE/DX = 0.0 ! ! A25 A(4,12,18) 114.6481 -DE/DX = 0.0 ! ! A26 A(13,12,14) 106.7077 -DE/DX = 0.0 ! ! A27 A(13,12,18) 107.1864 -DE/DX = 0.0 ! ! A28 A(14,12,18) 110.569 -DE/DX = 0.0 ! ! A29 A(12,14,15) 110.4988 -DE/DX = 0.0 ! ! A30 A(12,14,16) 110.556 -DE/DX = 0.0 ! ! A31 A(12,14,17) 110.955 -DE/DX = 0.0 ! ! A32 A(15,14,16) 108.5943 -DE/DX = 0.0 ! ! A33 A(15,14,17) 108.1334 -DE/DX = 0.0 ! ! A34 A(16,14,17) 108.0123 -DE/DX = 0.0 ! ! A35 A(12,18,19) 111.1569 -DE/DX = 0.0 ! ! A36 A(12,18,20) 109.3829 -DE/DX = 0.0 ! ! A37 A(12,18,21) 111.9453 -DE/DX = 0.0 ! ! A38 A(19,18,20) 108.5581 -DE/DX = 0.0 ! ! A39 A(19,18,21) 108.2922 -DE/DX = 0.0 ! ! A40 A(20,18,21) 107.3766 -DE/DX = 0.0 ! ! A41 A(11,22,23) 108.4296 -DE/DX = 0.0 ! ! A42 A(11,22,24) 111.4945 -DE/DX = 0.0 ! ! A43 A(11,22,28) 111.7372 -DE/DX = 0.0 ! ! A44 A(23,22,24) 107.0055 -DE/DX = 0.0 ! ! A45 A(23,22,28) 106.9592 -DE/DX = 0.0 ! ! A46 A(24,22,28) 110.9602 -DE/DX = 0.0 ! ! A47 A(22,24,25) 110.4377 -DE/DX = 0.0 ! ! A48 A(22,24,26) 110.1699 -DE/DX = 0.0 ! ! A49 A(22,24,27) 110.8148 -DE/DX = 0.0 ! ! A50 A(25,24,26) 108.2325 -DE/DX = 0.0 ! ! A51 A(25,24,27) 108.7606 -DE/DX = 0.0 ! ! A52 A(26,24,27) 108.3534 -DE/DX = 0.0 ! ! A53 A(22,28,29) 111.0405 -DE/DX = 0.0 ! ! A54 A(22,28,30) 109.842 -DE/DX = 0.0 ! ! A55 A(22,28,31) 111.3113 -DE/DX = 0.0 ! ! A56 A(29,28,30) 108.5 -DE/DX = 0.0 ! ! A57 A(29,28,31) 108.0959 -DE/DX = 0.0 ! ! A58 A(30,28,31) 107.9487 -DE/DX = 0.0 ! ! A59 A(2,32,33) 125.7288 -DE/DX = 0.0 ! ! A60 A(2,32,40) 115.3244 -DE/DX = 0.0 ! ! A61 A(33,32,40) 118.9296 -DE/DX = 0.0 ! ! A62 A(32,33,34) 119.4209 -DE/DX = 0.0 ! ! A63 A(32,33,41) 122.9457 -DE/DX = 0.0 ! ! A64 A(34,33,41) 117.609 -DE/DX = 0.0 ! ! A65 A(33,34,35) 119.2391 -DE/DX = 0.0 ! ! A66 A(33,34,36) 121.5296 -DE/DX = 0.0 ! ! A67 A(35,34,36) 119.2293 -DE/DX = 0.0 ! ! A68 A(34,36,37) 120.3396 -DE/DX = 0.0 ! ! A69 A(34,36,38) 119.1277 -DE/DX = 0.0 ! ! A70 A(37,36,38) 120.5306 -DE/DX = 0.0 ! ! A71 A(36,38,39) 119.7138 -DE/DX = 0.0 ! ! A72 A(36,38,40) 121.535 -DE/DX = 0.0 ! ! A73 A(39,38,40) 118.7494 -DE/DX = 0.0 ! ! A74 A(32,40,38) 119.3846 -DE/DX = 0.0 ! ! A75 A(32,40,51) 123.9025 -DE/DX = 0.0 ! ! A76 A(38,40,51) 116.7129 -DE/DX = 0.0 ! ! A77 A(33,41,42) 107.1014 -DE/DX = 0.0 ! ! A78 A(33,41,43) 110.5372 -DE/DX = 0.0 ! ! A79 A(33,41,47) 114.9713 -DE/DX = 0.0 ! ! A80 A(42,41,43) 107.0711 -DE/DX = 0.0 ! ! A81 A(42,41,47) 105.7265 -DE/DX = 0.0 ! ! A82 A(43,41,47) 110.9452 -DE/DX = 0.0 ! ! A83 A(41,43,44) 109.6125 -DE/DX = 0.0 ! ! A84 A(41,43,45) 110.7506 -DE/DX = 0.0 ! ! A85 A(41,43,46) 111.3162 -DE/DX = 0.0 ! ! A86 A(44,43,45) 108.4885 -DE/DX = 0.0 ! ! A87 A(44,43,46) 108.4964 -DE/DX = 0.0 ! ! A88 A(45,43,46) 108.0976 -DE/DX = 0.0 ! ! A89 A(41,47,48) 111.2308 -DE/DX = 0.0 ! ! A90 A(41,47,49) 109.315 -DE/DX = 0.0 ! ! A91 A(41,47,50) 111.6549 -DE/DX = 0.0 ! ! A92 A(48,47,49) 108.7044 -DE/DX = 0.0 ! ! A93 A(48,47,50) 108.3616 -DE/DX = 0.0 ! ! A94 A(49,47,50) 107.4582 -DE/DX = 0.0 ! ! A95 A(40,51,52) 108.3476 -DE/DX = 0.0 ! ! A96 A(40,51,53) 111.4873 -DE/DX = 0.0 ! ! A97 A(40,51,57) 111.5726 -DE/DX = 0.0 ! ! A98 A(52,51,53) 107.6518 -DE/DX = 0.0 ! ! A99 A(52,51,57) 106.3 -DE/DX = 0.0 ! ! A100 A(53,51,57) 111.2224 -DE/DX = 0.0 ! ! A101 A(51,53,54) 110.4816 -DE/DX = 0.0 ! ! A102 A(51,53,55) 110.135 -DE/DX = 0.0 ! ! A103 A(51,53,56) 110.9244 -DE/DX = 0.0 ! ! A104 A(54,53,55) 108.1318 -DE/DX = 0.0 ! ! A105 A(54,53,56) 108.6929 -DE/DX = 0.0 ! ! A106 A(55,53,56) 108.3977 -DE/DX = 0.0 ! ! A107 A(51,57,58) 110.8328 -DE/DX = 0.0 ! ! A108 A(51,57,59) 109.8009 -DE/DX = 0.0 ! ! A109 A(51,57,60) 111.4876 -DE/DX = 0.0 ! ! A110 A(58,57,59) 108.5776 -DE/DX = 0.0 ! ! A111 A(58,57,60) 108.1472 -DE/DX = 0.0 ! ! A112 A(59,57,60) 107.8961 -DE/DX = 0.0 ! ! A113 A(1,61,62) 111.7263 -DE/DX = 0.0 ! ! A114 A(1,61,91) 140.4706 -DE/DX = 0.0 ! ! A115 A(62,61,91) 107.7114 -DE/DX = 0.0 ! ! A116 A(61,62,63) 118.6485 -DE/DX = 0.0 ! ! A117 A(61,62,70) 121.6749 -DE/DX = 0.0 ! ! A118 A(63,62,70) 119.6754 -DE/DX = 0.0 ! ! A119 A(62,63,64) 119.2992 -DE/DX = 0.0 ! ! A120 A(62,63,71) 122.5464 -DE/DX = 0.0 ! ! A121 A(64,63,71) 118.1506 -DE/DX = 0.0 ! ! A122 A(63,64,65) 119.0554 -DE/DX = 0.0 ! ! A123 A(63,64,66) 121.1678 -DE/DX = 0.0 ! ! A124 A(65,64,66) 119.7732 -DE/DX = 0.0 ! ! A125 A(64,66,67) 120.3074 -DE/DX = 0.0 ! ! A126 A(64,66,68) 119.4845 -DE/DX = 0.0 ! ! A127 A(67,66,68) 120.208 -DE/DX = 0.0 ! ! A128 A(66,68,69) 119.4071 -DE/DX = 0.0 ! ! A129 A(66,68,70) 121.6329 -DE/DX = 0.0 ! ! A130 A(69,68,70) 118.9552 -DE/DX = 0.0 ! ! A131 A(62,70,68) 118.714 -DE/DX = 0.0 ! ! A132 A(62,70,81) 124.1871 -DE/DX = 0.0 ! ! A133 A(68,70,81) 117.0987 -DE/DX = 0.0 ! ! A134 A(63,71,72) 107.2002 -DE/DX = 0.0 ! ! A135 A(63,71,73) 111.2288 -DE/DX = 0.0 ! ! A136 A(63,71,77) 112.3906 -DE/DX = 0.0 ! ! A137 A(72,71,73) 107.8584 -DE/DX = 0.0 ! ! A138 A(72,71,77) 106.6929 -DE/DX = 0.0 ! ! A139 A(73,71,77) 111.1774 -DE/DX = 0.0 ! ! A140 A(71,73,74) 110.3271 -DE/DX = 0.0 ! ! A141 A(71,73,75) 110.1885 -DE/DX = 0.0 ! ! A142 A(71,73,76) 110.9866 -DE/DX = 0.0 ! ! A143 A(74,73,75) 108.291 -DE/DX = 0.0 ! ! A144 A(74,73,76) 108.602 -DE/DX = 0.0 ! ! A145 A(75,73,76) 108.3713 -DE/DX = 0.0 ! ! A146 A(71,77,78) 110.9566 -DE/DX = 0.0 ! ! A147 A(71,77,79) 109.7248 -DE/DX = 0.0 ! ! A148 A(71,77,80) 111.4775 -DE/DX = 0.0 ! ! A149 A(78,77,79) 108.6041 -DE/DX = 0.0 ! ! A150 A(78,77,80) 108.2378 -DE/DX = 0.0 ! ! A151 A(79,77,80) 107.7367 -DE/DX = 0.0 ! ! A152 A(70,81,82) 107.856 -DE/DX = 0.0 ! ! A153 A(70,81,83) 112.7948 -DE/DX = 0.0 ! ! A154 A(70,81,87) 111.0004 -DE/DX = 0.0 ! ! A155 A(82,81,83) 107.0314 -DE/DX = 0.0 ! ! A156 A(82,81,87) 107.7496 -DE/DX = 0.0 ! ! A157 A(83,81,87) 110.1746 -DE/DX = 0.0 ! ! A158 A(81,83,84) 111.26 -DE/DX = 0.0 ! ! A159 A(81,83,85) 109.6592 -DE/DX = 0.0 ! ! A160 A(81,83,86) 111.4401 -DE/DX = 0.0 ! ! A161 A(84,83,85) 108.4729 -DE/DX = 0.0 ! ! A162 A(84,83,86) 108.1641 -DE/DX = 0.0 ! ! A163 A(85,83,86) 107.729 -DE/DX = 0.0 ! ! A164 A(81,87,88) 110.3821 -DE/DX = 0.0 ! ! A165 A(81,87,89) 110.3631 -DE/DX = 0.0 ! ! A166 A(81,87,90) 111.1776 -DE/DX = 0.0 ! ! A167 A(88,87,89) 108.2989 -DE/DX = 0.0 ! ! A168 A(88,87,90) 108.0483 -DE/DX = 0.0 ! ! A169 A(89,87,90) 108.481 -DE/DX = 0.0 ! ! A170 A(61,91,92) 120.5379 -DE/DX = 0.0 ! ! A171 A(61,91,99) 119.6269 -DE/DX = 0.0 ! ! A172 A(92,91,99) 119.6314 -DE/DX = 0.0 ! ! A173 A(91,92,93) 118.6933 -DE/DX = 0.0 ! ! A174 A(91,92,100) 124.726 -DE/DX = 0.0 ! ! A175 A(93,92,100) 116.5768 -DE/DX = 0.0 ! ! A176 A(92,93,94) 118.6164 -DE/DX = 0.0 ! ! A177 A(92,93,95) 121.8325 -DE/DX = 0.0 ! ! A178 A(94,93,95) 119.5491 -DE/DX = 0.0 ! ! A179 A(93,95,96) 120.3684 -DE/DX = 0.0 ! ! A180 A(93,95,97) 119.2153 -DE/DX = 0.0 ! ! A181 A(96,95,97) 120.4122 -DE/DX = 0.0 ! ! A182 A(95,97,98) 119.7484 -DE/DX = 0.0 ! ! A183 A(95,97,99) 121.4893 -DE/DX = 0.0 ! ! A184 A(98,97,99) 118.7617 -DE/DX = 0.0 ! ! A185 A(91,99,97) 119.0298 -DE/DX = 0.0 ! ! A186 A(91,99,110) 123.97 -DE/DX = 0.0 ! ! A187 A(97,99,110) 116.9985 -DE/DX = 0.0 ! ! A188 A(92,100,101) 108.8082 -DE/DX = 0.0 ! ! A189 A(92,100,102) 111.5684 -DE/DX = 0.0 ! ! A190 A(92,100,106) 110.8977 -DE/DX = 0.0 ! ! A191 A(101,100,102) 108.1886 -DE/DX = 0.0 ! ! A192 A(101,100,106) 107.5386 -DE/DX = 0.0 ! ! A193 A(102,100,106) 109.7109 -DE/DX = 0.0 ! ! A194 A(100,102,103) 111.9903 -DE/DX = 0.0 ! ! A195 A(100,102,104) 109.8469 -DE/DX = 0.0 ! ! A196 A(100,102,105) 110.5168 -DE/DX = 0.0 ! ! A197 A(103,102,104) 108.3455 -DE/DX = 0.0 ! ! A198 A(103,102,105) 108.0398 -DE/DX = 0.0 ! ! A199 A(104,102,105) 107.9835 -DE/DX = 0.0 ! ! A200 A(100,106,107) 109.7349 -DE/DX = 0.0 ! ! A201 A(100,106,108) 110.8462 -DE/DX = 0.0 ! ! A202 A(100,106,109) 110.9125 -DE/DX = 0.0 ! ! A203 A(107,106,108) 108.2731 -DE/DX = 0.0 ! ! A204 A(107,106,109) 107.9189 -DE/DX = 0.0 ! ! A205 A(108,106,109) 109.0692 -DE/DX = 0.0 ! ! A206 A(99,110,111) 107.914 -DE/DX = 0.0 ! ! A207 A(99,110,112) 111.2065 -DE/DX = 0.0 ! ! A208 A(99,110,116) 112.0004 -DE/DX = 0.0 ! ! A209 A(111,110,112) 108.5257 -DE/DX = 0.0 ! ! A210 A(111,110,116) 106.9635 -DE/DX = 0.0 ! ! A211 A(112,110,116) 110.0554 -DE/DX = 0.0 ! ! A212 A(110,112,113) 109.7982 -DE/DX = 0.0 ! ! A213 A(110,112,114) 110.3569 -DE/DX = 0.0 ! ! A214 A(110,112,115) 111.4984 -DE/DX = 0.0 ! ! A215 A(113,112,114) 108.092 -DE/DX = 0.0 ! ! A216 A(113,112,115) 108.599 -DE/DX = 0.0 ! ! A217 A(114,112,115) 108.4091 -DE/DX = 0.0 ! ! A218 A(110,116,117) 111.3657 -DE/DX = 0.0 ! ! A219 A(110,116,118) 109.6503 -DE/DX = 0.0 ! ! A220 A(110,116,119) 111.1004 -DE/DX = 0.0 ! ! A221 A(117,116,118) 108.5732 -DE/DX = 0.0 ! ! A222 A(117,116,119) 108.3461 -DE/DX = 0.0 ! ! A223 A(118,116,119) 107.6968 -DE/DX = 0.0 ! ! D1 D(61,1,2,3) -156.3163 -DE/DX = 0.0 ! ! D2 D(61,1,2,32) 98.6454 -DE/DX = 0.0 ! ! D3 D(2,1,61,62) -178.988 -DE/DX = 0.0 ! ! D4 D(2,1,61,91) -3.1025 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 109.274 -DE/DX = 0.0 ! ! D6 D(1,2,3,11) -71.6777 -DE/DX = 0.0 ! ! D7 D(32,2,3,4) -130.2717 -DE/DX = 0.0 ! ! D8 D(32,2,3,11) 48.7766 -DE/DX = 0.0 ! ! D9 D(1,2,32,33) -17.7914 -DE/DX = 0.0 ! ! D10 D(1,2,32,40) 163.7414 -DE/DX = 0.0 ! ! D11 D(3,2,32,33) -117.6924 -DE/DX = 0.0 ! ! D12 D(3,2,32,40) 63.8404 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 177.2151 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -4.6679 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -1.8725 -DE/DX = 0.0 ! ! D16 D(11,3,4,12) 176.2445 -DE/DX = 0.0 ! ! D17 D(2,3,11,9) -175.9373 -DE/DX = 0.0 ! ! D18 D(2,3,11,22) 4.4925 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 3.0952 -DE/DX = 0.0 ! ! D20 D(4,3,11,22) -176.475 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -179.8172 -DE/DX = 0.0 ! ! D22 D(3,4,5,7) -0.5718 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 2.0181 -DE/DX = 0.0 ! ! D24 D(12,4,5,7) -178.7365 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) 29.189 -DE/DX = 0.0 ! ! D26 D(3,4,12,14) -86.5335 -DE/DX = 0.0 ! ! D27 D(3,4,12,18) 148.0572 -DE/DX = 0.0 ! ! D28 D(5,4,12,13) -152.6869 -DE/DX = 0.0 ! ! D29 D(5,4,12,14) 91.5905 -DE/DX = 0.0 ! ! D30 D(5,4,12,18) -33.8188 -DE/DX = 0.0 ! ! D31 D(4,5,7,8) -178.7811 -DE/DX = 0.0 ! ! D32 D(4,5,7,9) 1.7695 -DE/DX = 0.0 ! ! D33 D(6,5,7,8) 0.4667 -DE/DX = 0.0 ! ! D34 D(6,5,7,9) -178.9826 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 178.9086 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -0.4898 -DE/DX = 0.0 ! ! D37 D(8,7,9,10) -0.5403 -DE/DX = 0.0 ! ! D38 D(8,7,9,11) -179.9387 -DE/DX = 0.0 ! ! D39 D(7,9,11,3) -1.9441 -DE/DX = 0.0 ! ! D40 D(7,9,11,22) 177.6568 -DE/DX = 0.0 ! ! D41 D(10,9,11,3) 178.6537 -DE/DX = 0.0 ! ! D42 D(10,9,11,22) -1.7455 -DE/DX = 0.0 ! ! D43 D(3,11,22,23) 5.5847 -DE/DX = 0.0 ! ! D44 D(3,11,22,24) -111.9666 -DE/DX = 0.0 ! ! D45 D(3,11,22,28) 123.2207 -DE/DX = 0.0 ! ! D46 D(9,11,22,23) -173.9946 -DE/DX = 0.0 ! ! D47 D(9,11,22,24) 68.4541 -DE/DX = 0.0 ! ! D48 D(9,11,22,28) -56.3586 -DE/DX = 0.0 ! ! D49 D(4,12,14,15) -60.5074 -DE/DX = 0.0 ! ! D50 D(4,12,14,16) 179.243 -DE/DX = 0.0 ! ! D51 D(4,12,14,17) 59.4249 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) -176.5653 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) 63.1851 -DE/DX = 0.0 ! ! D54 D(13,12,14,17) -56.6331 -DE/DX = 0.0 ! ! D55 D(18,12,14,15) 67.1936 -DE/DX = 0.0 ! ! D56 D(18,12,14,16) -53.056 -DE/DX = 0.0 ! ! D57 D(18,12,14,17) -172.8742 -DE/DX = 0.0 ! ! D58 D(4,12,18,19) -51.3014 -DE/DX = 0.0 ! ! D59 D(4,12,18,20) -171.1647 -DE/DX = 0.0 ! ! D60 D(4,12,18,21) 69.9484 -DE/DX = 0.0 ! ! D61 D(13,12,18,19) 67.5974 -DE/DX = 0.0 ! ! D62 D(13,12,18,20) -52.2658 -DE/DX = 0.0 ! ! D63 D(13,12,18,21) -171.1527 -DE/DX = 0.0 ! ! D64 D(14,12,18,19) -176.4594 -DE/DX = 0.0 ! ! D65 D(14,12,18,20) 63.6774 -DE/DX = 0.0 ! ! D66 D(14,12,18,21) -55.2095 -DE/DX = 0.0 ! ! D67 D(11,22,24,25) -61.3851 -DE/DX = 0.0 ! ! D68 D(11,22,24,26) 179.1039 -DE/DX = 0.0 ! ! D69 D(11,22,24,27) 59.2021 -DE/DX = 0.0 ! ! D70 D(23,22,24,25) -179.7928 -DE/DX = 0.0 ! ! D71 D(23,22,24,26) 60.6962 -DE/DX = 0.0 ! ! D72 D(23,22,24,27) -59.2056 -DE/DX = 0.0 ! ! D73 D(28,22,24,25) 63.8608 -DE/DX = 0.0 ! ! D74 D(28,22,24,26) -55.6502 -DE/DX = 0.0 ! ! D75 D(28,22,24,27) -175.552 -DE/DX = 0.0 ! ! D76 D(11,22,28,29) -55.2821 -DE/DX = 0.0 ! ! D77 D(11,22,28,30) -175.298 -DE/DX = 0.0 ! ! D78 D(11,22,28,31) 65.2013 -DE/DX = 0.0 ! ! D79 D(23,22,28,29) 63.2334 -DE/DX = 0.0 ! ! D80 D(23,22,28,30) -56.7825 -DE/DX = 0.0 ! ! D81 D(23,22,28,31) -176.2832 -DE/DX = 0.0 ! ! D82 D(24,22,28,29) 179.6083 -DE/DX = 0.0 ! ! D83 D(24,22,28,30) 59.5924 -DE/DX = 0.0 ! ! D84 D(24,22,28,31) -59.9082 -DE/DX = 0.0 ! ! D85 D(2,32,33,34) 179.7757 -DE/DX = 0.0 ! ! D86 D(2,32,33,41) -2.0672 -DE/DX = 0.0 ! ! D87 D(40,32,33,34) -1.8074 -DE/DX = 0.0 ! ! D88 D(40,32,33,41) 176.3498 -DE/DX = 0.0 ! ! D89 D(2,32,40,38) -178.3206 -DE/DX = 0.0 ! ! D90 D(2,32,40,51) 1.7435 -DE/DX = 0.0 ! ! D91 D(33,32,40,38) 3.101 -DE/DX = 0.0 ! ! D92 D(33,32,40,51) -176.8348 -DE/DX = 0.0 ! ! D93 D(32,33,34,35) 179.9751 -DE/DX = 0.0 ! ! D94 D(32,33,34,36) -0.5398 -DE/DX = 0.0 ! ! D95 D(41,33,34,35) 1.7203 -DE/DX = 0.0 ! ! D96 D(41,33,34,36) -178.7946 -DE/DX = 0.0 ! ! D97 D(32,33,41,42) 26.5954 -DE/DX = 0.0 ! ! D98 D(32,33,41,43) -89.7155 -DE/DX = 0.0 ! ! D99 D(32,33,41,47) 143.7316 -DE/DX = 0.0 ! ! D100 D(34,33,41,42) -155.216 -DE/DX = 0.0 ! ! D101 D(34,33,41,43) 88.473 -DE/DX = 0.0 ! ! D102 D(34,33,41,47) -38.0798 -DE/DX = 0.0 ! ! D103 D(33,34,36,37) -178.9385 -DE/DX = 0.0 ! ! D104 D(33,34,36,38) 1.5806 -DE/DX = 0.0 ! ! D105 D(35,34,36,37) 0.5466 -DE/DX = 0.0 ! ! D106 D(35,34,36,38) -178.9343 -DE/DX = 0.0 ! ! D107 D(34,36,38,39) 179.2744 -DE/DX = 0.0 ! ! D108 D(34,36,38,40) -0.2279 -DE/DX = 0.0 ! ! D109 D(37,36,38,39) -0.2054 -DE/DX = 0.0 ! ! D110 D(37,36,38,40) -179.7078 -DE/DX = 0.0 ! ! D111 D(36,38,40,32) -2.117 -DE/DX = 0.0 ! ! D112 D(36,38,40,51) 177.8234 -DE/DX = 0.0 ! ! D113 D(39,38,40,32) 178.376 -DE/DX = 0.0 ! ! D114 D(39,38,40,51) -1.6836 -DE/DX = 0.0 ! ! D115 D(32,40,51,52) 6.4704 -DE/DX = 0.0 ! ! D116 D(32,40,51,53) -111.8164 -DE/DX = 0.0 ! ! D117 D(32,40,51,57) 123.1561 -DE/DX = 0.0 ! ! D118 D(38,40,51,52) -173.467 -DE/DX = 0.0 ! ! D119 D(38,40,51,53) 68.2462 -DE/DX = 0.0 ! ! D120 D(38,40,51,57) -56.7813 -DE/DX = 0.0 ! ! D121 D(33,41,43,44) -62.0796 -DE/DX = 0.0 ! ! D122 D(33,41,43,45) 178.2504 -DE/DX = 0.0 ! ! D123 D(33,41,43,46) 57.9575 -DE/DX = 0.0 ! ! D124 D(42,41,43,44) -178.4094 -DE/DX = 0.0 ! ! D125 D(42,41,43,45) 61.9206 -DE/DX = 0.0 ! ! D126 D(42,41,43,46) -58.3723 -DE/DX = 0.0 ! ! D127 D(47,41,43,44) 66.6839 -DE/DX = 0.0 ! ! D128 D(47,41,43,45) -52.9861 -DE/DX = 0.0 ! ! D129 D(47,41,43,46) -173.279 -DE/DX = 0.0 ! ! D130 D(33,41,47,48) -50.4159 -DE/DX = 0.0 ! ! D131 D(33,41,47,49) -170.4633 -DE/DX = 0.0 ! ! D132 D(33,41,47,50) 70.7728 -DE/DX = 0.0 ! ! D133 D(42,41,47,48) 67.4975 -DE/DX = 0.0 ! ! D134 D(42,41,47,49) -52.5499 -DE/DX = 0.0 ! ! D135 D(42,41,47,50) -171.3138 -DE/DX = 0.0 ! ! D136 D(43,41,47,48) -176.7596 -DE/DX = 0.0 ! ! D137 D(43,41,47,49) 63.193 -DE/DX = 0.0 ! ! D138 D(43,41,47,50) -55.5709 -DE/DX = 0.0 ! ! D139 D(40,51,53,54) -61.7645 -DE/DX = 0.0 ! ! D140 D(40,51,53,55) 178.8438 -DE/DX = 0.0 ! ! D141 D(40,51,53,56) 58.8389 -DE/DX = 0.0 ! ! D142 D(52,51,53,54) 179.5321 -DE/DX = 0.0 ! ! D143 D(52,51,53,55) 60.1405 -DE/DX = 0.0 ! ! D144 D(52,51,53,56) -59.8644 -DE/DX = 0.0 ! ! D145 D(57,51,53,54) 63.458 -DE/DX = 0.0 ! ! D146 D(57,51,53,55) -55.9336 -DE/DX = 0.0 ! ! D147 D(57,51,53,56) -175.9385 -DE/DX = 0.0 ! ! D148 D(40,51,57,58) -55.915 -DE/DX = 0.0 ! ! D149 D(40,51,57,59) -175.8685 -DE/DX = 0.0 ! ! D150 D(40,51,57,60) 64.6114 -DE/DX = 0.0 ! ! D151 D(52,51,57,58) 62.008 -DE/DX = 0.0 ! ! D152 D(52,51,57,59) -57.9455 -DE/DX = 0.0 ! ! D153 D(52,51,57,60) -177.4657 -DE/DX = 0.0 ! ! D154 D(53,51,57,58) 178.9102 -DE/DX = 0.0 ! ! D155 D(53,51,57,59) 58.9566 -DE/DX = 0.0 ! ! D156 D(53,51,57,60) -60.5635 -DE/DX = 0.0 ! ! D157 D(1,61,62,63) -121.0995 -DE/DX = 0.0 ! ! D158 D(1,61,62,70) 59.3047 -DE/DX = 0.0 ! ! D159 D(91,61,62,63) 61.6482 -DE/DX = 0.0 ! ! D160 D(91,61,62,70) -117.9475 -DE/DX = 0.0 ! ! D161 D(1,61,91,92) 58.8726 -DE/DX = 0.0 ! ! D162 D(1,61,91,99) -126.3337 -DE/DX = 0.0 ! ! D163 D(62,61,91,92) -125.1396 -DE/DX = 0.0 ! ! D164 D(62,61,91,99) 49.6541 -DE/DX = 0.0 ! ! D165 D(61,62,63,64) -178.4516 -DE/DX = 0.0 ! ! D166 D(61,62,63,71) 0.8217 -DE/DX = 0.0 ! ! D167 D(70,62,63,64) 1.1524 -DE/DX = 0.0 ! ! D168 D(70,62,63,71) -179.5742 -DE/DX = 0.0 ! ! D169 D(61,62,70,68) 179.8671 -DE/DX = 0.0 ! ! D170 D(61,62,70,81) 0.0332 -DE/DX = 0.0 ! ! D171 D(63,62,70,68) 0.2754 -DE/DX = 0.0 ! ! D172 D(63,62,70,81) -179.5585 -DE/DX = 0.0 ! ! D173 D(62,63,64,65) 179.1574 -DE/DX = 0.0 ! ! D174 D(62,63,64,66) -1.5332 -DE/DX = 0.0 ! ! D175 D(71,63,64,65) -0.1479 -DE/DX = 0.0 ! ! D176 D(71,63,64,66) 179.1615 -DE/DX = 0.0 ! ! D177 D(62,63,71,72) 10.5705 -DE/DX = 0.0 ! ! D178 D(62,63,71,73) -107.1165 -DE/DX = 0.0 ! ! D179 D(62,63,71,77) 127.4899 -DE/DX = 0.0 ! ! D180 D(64,63,71,72) -170.1482 -DE/DX = 0.0 ! ! D181 D(64,63,71,73) 72.1648 -DE/DX = 0.0 ! ! D182 D(64,63,71,77) -53.2288 -DE/DX = 0.0 ! ! D183 D(63,64,66,67) -179.4182 -DE/DX = 0.0 ! ! D184 D(63,64,66,68) 0.4511 -DE/DX = 0.0 ! ! D185 D(65,64,66,67) -0.1138 -DE/DX = 0.0 ! ! D186 D(65,64,66,68) 179.7556 -DE/DX = 0.0 ! ! D187 D(64,66,68,69) -179.7558 -DE/DX = 0.0 ! ! D188 D(64,66,68,70) 1.0447 -DE/DX = 0.0 ! ! D189 D(67,66,68,69) 0.1137 -DE/DX = 0.0 ! ! D190 D(67,66,68,70) -179.0858 -DE/DX = 0.0 ! ! D191 D(66,68,70,62) -1.3906 -DE/DX = 0.0 ! ! D192 D(66,68,70,81) 178.455 -DE/DX = 0.0 ! ! D193 D(69,68,70,62) 179.4063 -DE/DX = 0.0 ! ! D194 D(69,68,70,81) -0.7481 -DE/DX = 0.0 ! ! D195 D(62,70,81,82) 8.8795 -DE/DX = 0.0 ! ! D196 D(62,70,81,83) 126.8599 -DE/DX = 0.0 ! ! D197 D(62,70,81,87) -108.9431 -DE/DX = 0.0 ! ! D198 D(68,70,81,82) -170.9568 -DE/DX = 0.0 ! ! D199 D(68,70,81,83) -52.9764 -DE/DX = 0.0 ! ! D200 D(68,70,81,87) 71.2206 -DE/DX = 0.0 ! ! D201 D(63,71,73,74) -62.0011 -DE/DX = 0.0 ! ! D202 D(63,71,73,75) 178.4736 -DE/DX = 0.0 ! ! D203 D(63,71,73,76) 58.4265 -DE/DX = 0.0 ! ! D204 D(72,71,73,74) -179.2885 -DE/DX = 0.0 ! ! D205 D(72,71,73,75) 61.1862 -DE/DX = 0.0 ! ! D206 D(72,71,73,76) -58.8609 -DE/DX = 0.0 ! ! D207 D(77,71,73,74) 64.0665 -DE/DX = 0.0 ! ! D208 D(77,71,73,75) -55.4588 -DE/DX = 0.0 ! ! D209 D(77,71,73,76) -175.5059 -DE/DX = 0.0 ! ! D210 D(63,71,77,78) -54.7356 -DE/DX = 0.0 ! ! D211 D(63,71,77,79) -174.7514 -DE/DX = 0.0 ! ! D212 D(63,71,77,80) 65.9834 -DE/DX = 0.0 ! ! D213 D(72,71,77,78) 62.4863 -DE/DX = 0.0 ! ! D214 D(72,71,77,79) -57.5295 -DE/DX = 0.0 ! ! D215 D(72,71,77,80) -176.7947 -DE/DX = 0.0 ! ! D216 D(73,71,77,78) 179.8427 -DE/DX = 0.0 ! ! D217 D(73,71,77,79) 59.8269 -DE/DX = 0.0 ! ! D218 D(73,71,77,80) -59.4382 -DE/DX = 0.0 ! ! D219 D(70,81,83,84) -55.0421 -DE/DX = 0.0 ! ! D220 D(70,81,83,85) -175.0445 -DE/DX = 0.0 ! ! D221 D(70,81,83,86) 65.7662 -DE/DX = 0.0 ! ! D222 D(82,81,83,84) 63.4212 -DE/DX = 0.0 ! ! D223 D(82,81,83,85) -56.5813 -DE/DX = 0.0 ! ! D224 D(82,81,83,86) -175.7706 -DE/DX = 0.0 ! ! D225 D(87,81,83,84) -179.6917 -DE/DX = 0.0 ! ! D226 D(87,81,83,85) 60.3059 -DE/DX = 0.0 ! ! D227 D(87,81,83,86) -58.8834 -DE/DX = 0.0 ! ! D228 D(70,81,87,88) -63.868 -DE/DX = 0.0 ! ! D229 D(70,81,87,89) 176.4507 -DE/DX = 0.0 ! ! D230 D(70,81,87,90) 56.0259 -DE/DX = 0.0 ! ! D231 D(82,81,87,88) 178.2448 -DE/DX = 0.0 ! ! D232 D(82,81,87,89) 58.5635 -DE/DX = 0.0 ! ! D233 D(82,81,87,90) -61.8613 -DE/DX = 0.0 ! ! D234 D(83,81,87,88) 61.8056 -DE/DX = 0.0 ! ! D235 D(83,81,87,89) -57.8757 -DE/DX = 0.0 ! ! D236 D(83,81,87,90) -178.3005 -DE/DX = 0.0 ! ! D237 D(61,91,92,93) 171.5919 -DE/DX = 0.0 ! ! D238 D(61,91,92,100) -7.6549 -DE/DX = 0.0 ! ! D239 D(99,91,92,93) -3.2016 -DE/DX = 0.0 ! ! D240 D(99,91,92,100) 177.5516 -DE/DX = 0.0 ! ! D241 D(61,91,99,97) -171.1271 -DE/DX = 0.0 ! ! D242 D(61,91,99,110) 8.3817 -DE/DX = 0.0 ! ! D243 D(92,91,99,97) 3.7142 -DE/DX = 0.0 ! ! D244 D(92,91,99,110) -176.7769 -DE/DX = 0.0 ! ! D245 D(91,92,93,94) -178.9357 -DE/DX = 0.0 ! ! D246 D(91,92,93,95) 0.5376 -DE/DX = 0.0 ! ! D247 D(100,92,93,94) 0.3721 -DE/DX = 0.0 ! ! D248 D(100,92,93,95) 179.8455 -DE/DX = 0.0 ! ! D249 D(91,92,100,101) -2.8549 -DE/DX = 0.0 ! ! D250 D(91,92,100,102) 116.434 -DE/DX = 0.0 ! ! D251 D(91,92,100,106) -120.9413 -DE/DX = 0.0 ! ! D252 D(93,92,100,101) 177.8839 -DE/DX = 0.0 ! ! D253 D(93,92,100,102) -62.8272 -DE/DX = 0.0 ! ! D254 D(93,92,100,106) 59.7974 -DE/DX = 0.0 ! ! D255 D(92,93,95,96) -179.1236 -DE/DX = 0.0 ! ! D256 D(92,93,95,97) 1.6135 -DE/DX = 0.0 ! ! D257 D(94,93,95,96) 0.3449 -DE/DX = 0.0 ! ! D258 D(94,93,95,97) -178.9179 -DE/DX = 0.0 ! ! D259 D(93,95,97,98) 178.6288 -DE/DX = 0.0 ! ! D260 D(93,95,97,99) -1.0801 -DE/DX = 0.0 ! ! D261 D(96,95,97,98) -0.6337 -DE/DX = 0.0 ! ! D262 D(96,95,97,99) 179.6574 -DE/DX = 0.0 ! ! D263 D(95,97,99,91) -1.5757 -DE/DX = 0.0 ! ! D264 D(95,97,99,110) 178.8814 -DE/DX = 0.0 ! ! D265 D(98,97,99,91) 178.7125 -DE/DX = 0.0 ! ! D266 D(98,97,99,110) -0.8303 -DE/DX = 0.0 ! ! D267 D(91,99,110,111) 9.4427 -DE/DX = 0.0 ! ! D268 D(91,99,110,112) -109.4781 -DE/DX = 0.0 ! ! D269 D(91,99,110,116) 126.9149 -DE/DX = 0.0 ! ! D270 D(97,99,110,111) -171.0393 -DE/DX = 0.0 ! ! D271 D(97,99,110,112) 70.0399 -DE/DX = 0.0 ! ! D272 D(97,99,110,116) -53.5671 -DE/DX = 0.0 ! ! D273 D(92,100,102,103) -57.6724 -DE/DX = 0.0 ! ! D274 D(92,100,102,104) -178.1126 -DE/DX = 0.0 ! ! D275 D(92,100,102,105) 62.8393 -DE/DX = 0.0 ! ! D276 D(101,100,102,103) 61.9832 -DE/DX = 0.0 ! ! D277 D(101,100,102,104) -58.457 -DE/DX = 0.0 ! ! D278 D(101,100,102,105) -177.5051 -DE/DX = 0.0 ! ! D279 D(106,100,102,103) 179.0258 -DE/DX = 0.0 ! ! D280 D(106,100,102,104) 58.5856 -DE/DX = 0.0 ! ! D281 D(106,100,102,105) -60.4625 -DE/DX = 0.0 ! ! D282 D(92,100,106,107) -179.7069 -DE/DX = 0.0 ! ! D283 D(92,100,106,108) 60.752 -DE/DX = 0.0 ! ! D284 D(92,100,106,109) -60.5635 -DE/DX = 0.0 ! ! D285 D(101,100,106,107) 61.438 -DE/DX = 0.0 ! ! D286 D(101,100,106,108) -58.103 -DE/DX = 0.0 ! ! D287 D(101,100,106,109) -179.4185 -DE/DX = 0.0 ! ! D288 D(102,100,106,107) -56.0114 -DE/DX = 0.0 ! ! D289 D(102,100,106,108) -175.5525 -DE/DX = 0.0 ! ! D290 D(102,100,106,109) 63.132 -DE/DX = 0.0 ! ! D291 D(99,110,112,113) -62.8793 -DE/DX = 0.0 ! ! D292 D(99,110,112,114) 178.0683 -DE/DX = 0.0 ! ! D293 D(99,110,112,115) 57.5264 -DE/DX = 0.0 ! ! D294 D(111,110,112,113) 178.5671 -DE/DX = 0.0 ! ! D295 D(111,110,112,114) 59.5147 -DE/DX = 0.0 ! ! D296 D(111,110,112,115) -61.0272 -DE/DX = 0.0 ! ! D297 D(116,110,112,113) 61.8298 -DE/DX = 0.0 ! ! D298 D(116,110,112,114) -57.2226 -DE/DX = 0.0 ! ! D299 D(116,110,112,115) -177.7646 -DE/DX = 0.0 ! ! D300 D(99,110,116,117) -52.0262 -DE/DX = 0.0 ! ! D301 D(99,110,116,118) -172.2156 -DE/DX = 0.0 ! ! D302 D(99,110,116,119) 68.8531 -DE/DX = 0.0 ! ! D303 D(111,110,116,117) 66.0134 -DE/DX = 0.0 ! ! D304 D(111,110,116,118) -54.176 -DE/DX = 0.0 ! ! D305 D(111,110,116,119) -173.1073 -DE/DX = 0.0 ! ! D306 D(112,110,116,117) -176.2775 -DE/DX = 0.0 ! ! D307 D(112,110,116,118) 63.5331 -DE/DX = 0.0 ! ! D308 D(112,110,116,119) -55.3982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 67 0.098 Angstoms. Leave Link 103 at Wed Oct 9 00:47:04 2013, MaxMem= 2147483648 cpu: 14.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68P2Sn Framework group C1[X(C48H68P2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.23D-15 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 50 0 0.105854 -0.558145 -1.487704 2 15 0 1.867289 0.365947 0.181005 3 6 0 3.203043 0.461058 -1.139516 4 6 0 3.602162 1.756587 -1.579953 5 6 0 4.634437 1.875993 -2.518844 6 1 0 4.942949 2.863384 -2.854355 7 6 0 5.286544 0.751960 -3.021594 8 1 0 6.100625 0.863878 -3.736389 9 6 0 4.881138 -0.513837 -2.611460 10 1 0 5.377118 -1.394540 -3.016326 11 6 0 3.834766 -0.686449 -1.693115 12 6 0 2.902791 3.018257 -1.084642 13 1 0 2.526240 2.806755 -0.077115 14 6 0 1.672123 3.321427 -1.963352 15 1 0 1.975034 3.483576 -3.006937 16 1 0 1.154658 4.221551 -1.604965 17 1 0 0.957752 2.487038 -1.940358 18 6 0 3.810377 4.255875 -0.980173 19 1 0 4.720526 4.032594 -0.408747 20 1 0 3.267650 5.064029 -0.471441 21 1 0 4.107445 4.631770 -1.968757 22 6 0 3.441208 -2.122202 -1.359416 23 1 0 2.555694 -2.098043 -0.724804 24 6 0 4.547375 -2.840117 -0.562393 25 1 0 5.472965 -2.892783 -1.152537 26 1 0 4.235275 -3.865279 -0.320304 27 1 0 4.756468 -2.313125 0.374266 28 6 0 3.066199 -2.920616 -2.624933 29 1 0 2.273023 -2.413597 -3.190355 30 1 0 2.708509 -3.920689 -2.342691 31 1 0 3.931430 -3.045692 -3.288684 32 6 0 2.643791 -0.801057 1.423796 33 6 0 2.131088 -2.072794 1.801971 34 6 0 2.825545 -2.842327 2.746000 35 1 0 2.430698 -3.813971 3.033271 36 6 0 4.014186 -2.396153 3.316221 37 1 0 4.546646 -3.017291 4.034840 38 6 0 4.505556 -1.143751 2.964186 39 1 0 5.428142 -0.780362 3.413317 40 6 0 3.834440 -0.324605 2.046445 41 6 0 0.827436 -2.633733 1.257519 42 1 0 0.665734 -2.175988 0.268758 43 6 0 -0.352810 -2.214516 2.147000 44 1 0 -0.218599 -2.627014 3.156388 45 1 0 -1.298766 -2.591337 1.740337 46 1 0 -0.425840 -1.123817 2.224039 47 6 0 0.823697 -4.153811 1.019021 48 1 0 1.696469 -4.466036 0.431984 49 1 0 -0.086580 -4.433424 0.472472 50 1 0 0.824955 -4.712249 1.964337 51 6 0 4.445126 1.050817 1.778340 52 1 0 3.758463 1.613841 1.141112 53 6 0 5.787839 0.936276 1.031558 54 1 0 6.518890 0.382613 1.637457 55 1 0 6.196387 1.936577 0.832416 56 1 0 5.660471 0.418183 0.075027 57 6 0 4.597046 1.866838 3.077989 58 1 0 3.633150 1.960828 3.594896 59 1 0 4.968356 2.874115 2.843790 60 1 0 5.310483 1.396033 3.767528 61 15 0 -1.881218 0.179908 -0.247142 62 6 0 -3.440537 -0.315951 -1.098139 63 6 0 -4.358254 0.699368 -1.486327 64 6 0 -5.560743 0.336142 -2.103675 65 1 0 -6.266269 1.115409 -2.386556 66 6 0 -5.859043 -0.997654 -2.372273 67 1 0 -6.794775 -1.263724 -2.861780 68 6 0 -4.950397 -1.988674 -2.012619 69 1 0 -5.182950 -3.030044 -2.226682 70 6 0 -3.745655 -1.681583 -1.364329 71 6 0 -4.094154 2.178811 -1.242719 72 1 0 -3.051125 2.273267 -0.924002 73 6 0 -4.985186 2.725566 -0.111344 74 1 0 -6.046181 2.638127 -0.384821 75 1 0 -4.761767 3.785828 0.068314 76 1 0 -4.818066 2.174912 0.820415 77 6 0 -4.243095 3.020109 -2.524123 78 1 0 -3.604696 2.629123 -3.326872 79 1 0 -3.953027 4.060113 -2.320708 80 1 0 -5.281038 3.026309 -2.882656 81 6 0 -2.841852 -2.852440 -0.984824 82 1 0 -2.036594 -2.463836 -0.352539 83 6 0 -3.576855 -3.934034 -0.166545 84 1 0 -4.047906 -3.505869 0.725278 85 1 0 -2.862326 -4.704791 0.153233 86 1 0 -4.356257 -4.427130 -0.761934 87 6 0 -2.195836 -3.479741 -2.235922 88 1 0 -2.966533 -3.912663 -2.888226 89 1 0 -1.499338 -4.279702 -1.946541 90 1 0 -1.642566 -2.729360 -2.814971 91 6 0 -2.345612 1.016354 1.336036 92 6 0 -1.866856 2.324278 1.630611 93 6 0 -2.381060 2.992902 2.750301 94 1 0 -2.027206 3.999336 2.964256 95 6 0 -3.332298 2.409370 3.580318 96 1 0 -3.726007 2.955993 4.435846 97 6 0 -3.763195 1.113539 3.313455 98 1 0 -4.490448 0.640404 3.970114 99 6 0 -3.277186 0.392472 2.215436 100 6 0 -0.830573 3.078613 0.800761 101 1 0 -0.489879 2.430021 -0.012868 102 6 0 -1.425426 4.360068 0.178584 103 1 0 -2.295117 4.144558 -0.451408 104 1 0 -0.667756 4.861495 -0.438023 105 1 0 -1.739972 5.059642 0.964928 106 6 0 0.402398 3.439026 1.655404 107 1 0 1.131319 3.984150 1.042763 108 1 0 0.886208 2.535494 2.042233 109 1 0 0.120104 4.083850 2.498456 110 6 0 -3.799139 -1.027999 2.034652 111 1 0 -3.213588 -1.503072 1.244339 112 6 0 -5.282234 -1.027795 1.612817 113 1 0 -5.894733 -0.576636 2.405897 114 1 0 -5.634185 -2.055822 1.453225 115 1 0 -5.436181 -0.462598 0.688936 116 6 0 -3.611251 -1.879260 3.307787 117 1 0 -2.576266 -1.840944 3.664300 118 1 0 -3.869225 -2.925598 3.094012 119 1 0 -4.268227 -1.531970 4.115984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0749457 0.0418150 0.0392567 Leave Link 202 at Wed Oct 9 00:47:07 2013, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25834 -76.24091 -9.92103 -9.91699 -9.91332 Alpha occ. eigenvalues -- -9.91245 -9.91238 -9.91182 -9.91073 -9.91041 Alpha occ. eigenvalues -- -9.90895 -9.90665 -9.90647 -9.90548 -9.90429 Alpha occ. eigenvalues -- -9.90391 -9.90391 -9.90319 -9.90219 -9.90191 Alpha occ. eigenvalues -- -9.90117 -9.90095 -9.90002 -9.89759 -9.89738 Alpha occ. eigenvalues -- -9.89674 -9.89638 -9.89594 -9.89452 -9.89374 Alpha occ. eigenvalues -- -9.89277 -9.89176 -9.89151 -9.89060 -9.89033 Alpha occ. eigenvalues -- -9.89012 -9.89000 -9.88707 -9.88701 -9.88680 Alpha occ. eigenvalues -- -9.88649 -9.88637 -9.88609 -9.88480 -9.88218 Alpha occ. eigenvalues -- -9.88174 -9.88118 -9.88041 -9.87788 -9.87632 Alpha occ. eigenvalues -- -6.33298 -6.31463 -4.55726 -4.55548 -4.55353 Alpha occ. eigenvalues -- -4.53939 -4.53773 -4.53406 -0.79138 -0.78564 Alpha occ. eigenvalues -- -0.78475 -0.77891 -0.74316 -0.74004 -0.73951 Alpha occ. eigenvalues -- -0.73614 -0.71773 -0.71414 -0.71296 -0.71126 Alpha occ. eigenvalues -- -0.68429 -0.67537 -0.66859 -0.66123 -0.65593 Alpha occ. eigenvalues -- -0.65427 -0.65059 -0.64970 -0.62204 -0.62122 Alpha occ. eigenvalues -- -0.61688 -0.61488 -0.61355 -0.61303 -0.61163 Alpha occ. eigenvalues -- -0.60879 -0.58358 -0.57247 -0.56912 -0.56542 Alpha occ. eigenvalues -- -0.56425 -0.55986 -0.54765 -0.54146 -0.53616 Alpha occ. eigenvalues -- -0.53272 -0.52471 -0.51918 -0.50041 -0.48868 Alpha occ. eigenvalues -- -0.48306 -0.48098 -0.47940 -0.47711 -0.45305 Alpha occ. eigenvalues -- -0.44939 -0.44521 -0.43850 -0.43261 -0.43082 Alpha occ. eigenvalues -- -0.42840 -0.42303 -0.40620 -0.40456 -0.39972 Alpha occ. eigenvalues -- -0.39842 -0.39679 -0.39206 -0.39120 -0.39050 Alpha occ. eigenvalues -- -0.39041 -0.38758 -0.38694 -0.38460 -0.38243 Alpha occ. eigenvalues -- -0.37961 -0.37809 -0.37428 -0.37330 -0.37154 Alpha occ. eigenvalues -- -0.36668 -0.36641 -0.36531 -0.36191 -0.35972 Alpha occ. eigenvalues -- -0.35895 -0.35764 -0.35584 -0.35286 -0.34786 Alpha occ. eigenvalues -- -0.34587 -0.34374 -0.34186 -0.34116 -0.34031 Alpha occ. eigenvalues -- -0.33789 -0.33747 -0.33573 -0.33339 -0.33337 Alpha occ. eigenvalues -- -0.33092 -0.32759 -0.32455 -0.32264 -0.31945 Alpha occ. eigenvalues -- -0.31686 -0.31552 -0.31463 -0.31097 -0.30912 Alpha occ. eigenvalues -- -0.30805 -0.30371 -0.30265 -0.30031 -0.29964 Alpha occ. eigenvalues -- -0.29845 -0.29761 -0.29432 -0.29398 -0.29301 Alpha occ. eigenvalues -- -0.29135 -0.29061 -0.28720 -0.28433 -0.28384 Alpha occ. eigenvalues -- -0.28082 -0.27854 -0.27748 -0.27547 -0.27493 Alpha occ. eigenvalues -- -0.27224 -0.27139 -0.26639 -0.25502 -0.23746 Alpha occ. eigenvalues -- -0.22554 -0.21805 -0.21214 -0.21019 -0.20972 Alpha occ. eigenvalues -- -0.20705 -0.20495 -0.20365 -0.16931 -0.15770 Alpha virt. eigenvalues -- -0.09420 -0.05289 -0.04720 -0.04350 -0.03787 Alpha virt. eigenvalues -- -0.03333 -0.03140 -0.02964 -0.02522 -0.01926 Alpha virt. eigenvalues -- -0.00950 0.01282 0.01871 0.02194 0.02699 Alpha virt. eigenvalues -- 0.03326 0.03586 0.03731 0.03881 0.04442 Alpha virt. eigenvalues -- 0.04771 0.04960 0.05262 0.05506 0.05674 Alpha virt. eigenvalues -- 0.06161 0.06510 0.06716 0.06818 0.06981 Alpha virt. eigenvalues -- 0.07303 0.07556 0.07718 0.07928 0.08120 Alpha virt. eigenvalues -- 0.08266 0.08323 0.08671 0.08760 0.08835 Alpha virt. eigenvalues -- 0.09128 0.09500 0.09589 0.09808 0.10186 Alpha virt. eigenvalues -- 0.10268 0.10403 0.10484 0.10868 0.11058 Alpha virt. eigenvalues -- 0.11191 0.11447 0.11604 0.11838 0.12011 Alpha virt. eigenvalues -- 0.12097 0.12222 0.12641 0.12713 0.12820 Alpha virt. eigenvalues -- 0.13123 0.13316 0.13499 0.13600 0.13856 Alpha virt. eigenvalues -- 0.13954 0.14057 0.14158 0.14326 0.14421 Alpha virt. eigenvalues -- 0.14637 0.14663 0.14944 0.15176 0.15341 Alpha virt. eigenvalues -- 0.15449 0.15517 0.15827 0.15936 0.16094 Alpha virt. eigenvalues -- 0.16328 0.16482 0.16541 0.16792 0.17007 Alpha virt. eigenvalues -- 0.17134 0.17329 0.17569 0.17739 0.18172 Alpha virt. eigenvalues -- 0.18344 0.18506 0.18790 0.19257 0.19545 Alpha virt. eigenvalues -- 0.19903 0.20189 0.20746 0.20773 0.20942 Alpha virt. eigenvalues -- 0.21080 0.21299 0.21519 0.21779 0.21921 Alpha virt. eigenvalues -- 0.22256 0.22306 0.22425 0.22466 0.22666 Alpha virt. eigenvalues -- 0.22874 0.23234 0.23301 0.23548 0.23833 Alpha virt. eigenvalues -- 0.24022 0.24220 0.24285 0.24381 0.24530 Alpha virt. eigenvalues -- 0.24643 0.24856 0.25371 0.25569 0.25757 Alpha virt. eigenvalues -- 0.25934 0.26122 0.26245 0.26925 0.27111 Alpha virt. eigenvalues -- 0.27229 0.27834 0.27898 0.28428 0.28506 Alpha virt. eigenvalues -- 0.28704 0.28899 0.29085 0.29142 0.29475 Alpha virt. eigenvalues -- 0.29990 0.30128 0.30326 0.30634 0.30841 Alpha virt. eigenvalues -- 0.31127 0.31246 0.31595 0.31817 0.32024 Alpha virt. eigenvalues -- 0.32082 0.32522 0.32733 0.32821 0.33072 Alpha virt. eigenvalues -- 0.33181 0.33458 0.33876 0.34066 0.34094 Alpha virt. eigenvalues -- 0.34432 0.34688 0.34855 0.35325 0.35527 Alpha virt. eigenvalues -- 0.35592 0.35937 0.36073 0.36252 0.36718 Alpha virt. eigenvalues -- 0.36849 0.37101 0.37473 0.37683 0.37935 Alpha virt. eigenvalues -- 0.38102 0.38368 0.38630 0.38790 0.39095 Alpha virt. eigenvalues -- 0.39298 0.39419 0.39690 0.39905 0.39973 Alpha virt. eigenvalues -- 0.40067 0.40213 0.40304 0.40624 0.40796 Alpha virt. eigenvalues -- 0.40850 0.41341 0.41552 0.42180 0.42425 Alpha virt. eigenvalues -- 0.42570 0.42884 0.42944 0.43172 0.43280 Alpha virt. eigenvalues -- 0.43564 0.43937 0.44048 0.44526 0.44825 Alpha virt. eigenvalues -- 0.44904 0.45284 0.45529 0.45640 0.46161 Alpha virt. eigenvalues -- 0.46260 0.46391 0.46586 0.46759 0.47302 Alpha virt. eigenvalues -- 0.47467 0.47651 0.47733 0.47849 0.48059 Alpha virt. eigenvalues -- 0.48177 0.48413 0.48488 0.48658 0.49097 Alpha virt. eigenvalues -- 0.49260 0.49265 0.49454 0.49512 0.49710 Alpha virt. eigenvalues -- 0.50030 0.50229 0.50354 0.50650 0.50768 Alpha virt. eigenvalues -- 0.50916 0.51150 0.51267 0.51536 0.51623 Alpha virt. eigenvalues -- 0.51814 0.52103 0.52138 0.52369 0.52408 Alpha virt. eigenvalues -- 0.52652 0.52811 0.53027 0.53313 0.53378 Alpha virt. eigenvalues -- 0.53463 0.53740 0.53851 0.54073 0.54099 Alpha virt. eigenvalues -- 0.54320 0.54431 0.54559 0.54782 0.54847 Alpha virt. eigenvalues -- 0.55188 0.55312 0.55422 0.55738 0.55880 Alpha virt. eigenvalues -- 0.55946 0.56169 0.56430 0.56555 0.56615 Alpha virt. eigenvalues -- 0.56788 0.56973 0.57188 0.57316 0.57453 Alpha virt. eigenvalues -- 0.57595 0.57724 0.57807 0.57946 0.58016 Alpha virt. eigenvalues -- 0.58303 0.58578 0.58769 0.58854 0.59122 Alpha virt. eigenvalues -- 0.59367 0.59591 0.59731 0.59854 0.59996 Alpha virt. eigenvalues -- 0.60155 0.60471 0.60568 0.60721 0.61116 Alpha virt. eigenvalues -- 0.61181 0.61317 0.61513 0.61701 0.61935 Alpha virt. eigenvalues -- 0.62225 0.62306 0.62416 0.62663 0.62914 Alpha virt. eigenvalues -- 0.63152 0.63415 0.63869 0.63963 0.64111 Alpha virt. eigenvalues -- 0.64209 0.64672 0.64906 0.65245 0.65544 Alpha virt. eigenvalues -- 0.65627 0.65886 0.66081 0.66472 0.66640 Alpha virt. eigenvalues -- 0.67121 0.67258 0.67456 0.67768 0.67820 Alpha virt. eigenvalues -- 0.68189 0.68396 0.68507 0.69076 0.69444 Alpha virt. eigenvalues -- 0.69550 0.69943 0.69970 0.70182 0.70352 Alpha virt. eigenvalues -- 0.70606 0.70828 0.70876 0.71174 0.71561 Alpha virt. eigenvalues -- 0.71716 0.71875 0.71932 0.72024 0.72363 Alpha virt. eigenvalues -- 0.72533 0.72916 0.72969 0.73077 0.73271 Alpha virt. eigenvalues -- 0.73633 0.74127 0.74208 0.74367 0.74478 Alpha virt. eigenvalues -- 0.74633 0.74918 0.75357 0.75757 0.76159 Alpha virt. eigenvalues -- 0.76439 0.76584 0.76691 0.76990 0.77157 Alpha virt. eigenvalues -- 0.77637 0.77893 0.77974 0.78289 0.78683 Alpha virt. eigenvalues -- 0.78743 0.78996 0.79233 0.79507 0.79978 Alpha virt. eigenvalues -- 0.80051 0.80284 0.80364 0.80726 0.80906 Alpha virt. eigenvalues -- 0.81222 0.81504 0.81744 0.82109 0.82244 Alpha virt. eigenvalues -- 0.82863 0.83150 0.83347 0.83497 0.83760 Alpha virt. eigenvalues -- 0.84139 0.84417 0.84914 0.85046 0.85262 Alpha virt. eigenvalues -- 0.85920 0.86142 0.86366 0.86690 0.86974 Alpha virt. eigenvalues -- 0.87292 0.87487 0.87577 0.87814 0.87952 Alpha virt. eigenvalues -- 0.88192 0.88529 0.88855 0.89175 0.89435 Alpha virt. eigenvalues -- 0.89723 0.89864 0.89974 0.90283 0.91013 Alpha virt. eigenvalues -- 0.91191 0.91642 0.91960 0.92233 0.92615 Alpha virt. eigenvalues -- 0.92859 0.93279 0.93440 0.93543 0.94050 Alpha virt. eigenvalues -- 0.94350 0.95029 0.95124 0.95452 0.95969 Alpha virt. eigenvalues -- 0.96296 0.96535 0.96633 0.96957 0.96988 Alpha virt. eigenvalues -- 0.97378 0.97725 0.98110 0.98304 0.98845 Alpha virt. eigenvalues -- 0.99336 0.99598 0.99695 1.00083 1.00485 Alpha virt. eigenvalues -- 1.00589 1.00973 1.01142 1.01504 1.01958 Alpha virt. eigenvalues -- 1.02118 1.02217 1.02756 1.03094 1.03361 Alpha virt. eigenvalues -- 1.03651 1.03699 1.03877 1.04344 1.04658 Alpha virt. eigenvalues -- 1.04777 1.05164 1.05246 1.05626 1.05678 Alpha virt. eigenvalues -- 1.06169 1.06509 1.06989 1.07163 1.07749 Alpha virt. eigenvalues -- 1.07791 1.08121 1.08354 1.08605 1.08686 Alpha virt. eigenvalues -- 1.08965 1.09188 1.09707 1.09969 1.10488 Alpha virt. eigenvalues -- 1.10614 1.10848 1.11153 1.11372 1.11656 Alpha virt. eigenvalues -- 1.11872 1.12203 1.12459 1.12667 1.12914 Alpha virt. eigenvalues -- 1.13352 1.13531 1.13701 1.14120 1.14513 Alpha virt. eigenvalues -- 1.14633 1.14868 1.15054 1.15217 1.15653 Alpha virt. eigenvalues -- 1.15851 1.15898 1.16223 1.16346 1.16921 Alpha virt. eigenvalues -- 1.17186 1.17464 1.17572 1.17863 1.17986 Alpha virt. eigenvalues -- 1.18100 1.18233 1.18476 1.18790 1.18995 Alpha virt. eigenvalues -- 1.19254 1.19516 1.19916 1.20025 1.20160 Alpha virt. eigenvalues -- 1.20523 1.20682 1.20925 1.21249 1.21481 Alpha virt. eigenvalues -- 1.21944 1.22108 1.22207 1.22584 1.23210 Alpha virt. eigenvalues -- 1.23314 1.23912 1.24024 1.24204 1.24543 Alpha virt. eigenvalues -- 1.24772 1.24829 1.25255 1.25315 1.25425 Alpha virt. eigenvalues -- 1.25687 1.25834 1.26019 1.26297 1.26443 Alpha virt. eigenvalues -- 1.26468 1.27195 1.27472 1.27819 1.27998 Alpha virt. eigenvalues -- 1.28257 1.28447 1.28674 1.29090 1.29566 Alpha virt. eigenvalues -- 1.29701 1.29839 1.30415 1.30925 1.31108 Alpha virt. eigenvalues -- 1.31505 1.32017 1.32223 1.32496 1.32819 Alpha virt. eigenvalues -- 1.33398 1.33673 1.34053 1.34205 1.34623 Alpha virt. eigenvalues -- 1.34819 1.34954 1.35320 1.35599 1.35870 Alpha virt. eigenvalues -- 1.36232 1.36759 1.37193 1.37582 1.37953 Alpha virt. eigenvalues -- 1.38705 1.38944 1.39264 1.39478 1.40013 Alpha virt. eigenvalues -- 1.40260 1.40581 1.41060 1.41438 1.42040 Alpha virt. eigenvalues -- 1.42116 1.42311 1.42555 1.42953 1.43025 Alpha virt. eigenvalues -- 1.43082 1.43767 1.44049 1.44287 1.44472 Alpha virt. eigenvalues -- 1.44637 1.44720 1.44890 1.45202 1.45408 Alpha virt. eigenvalues -- 1.45517 1.46076 1.46112 1.46726 1.46809 Alpha virt. eigenvalues -- 1.46896 1.47382 1.47929 1.48718 1.49192 Alpha virt. eigenvalues -- 1.49421 1.49721 1.50322 1.50397 1.50437 Alpha virt. eigenvalues -- 1.50934 1.51482 1.51710 1.52201 1.52471 Alpha virt. eigenvalues -- 1.52884 1.53288 1.53652 1.54664 1.54766 Alpha virt. eigenvalues -- 1.55335 1.55922 1.55946 1.56738 1.56925 Alpha virt. eigenvalues -- 1.57215 1.57610 1.57936 1.58562 1.59233 Alpha virt. eigenvalues -- 1.59523 1.60395 1.60884 1.61521 1.62830 Alpha virt. eigenvalues -- 1.63583 1.63854 1.64585 1.64726 1.65292 Alpha virt. eigenvalues -- 1.65812 1.66638 1.66814 1.67243 1.67572 Alpha virt. eigenvalues -- 1.67948 1.68498 1.68832 1.69075 1.69460 Alpha virt. eigenvalues -- 1.70582 1.71291 1.71471 1.72127 1.72511 Alpha virt. eigenvalues -- 1.73143 1.73945 1.74005 1.74214 1.74659 Alpha virt. eigenvalues -- 1.74963 1.75071 1.75301 1.75704 1.75942 Alpha virt. eigenvalues -- 1.76374 1.76585 1.76687 1.76966 1.77267 Alpha virt. eigenvalues -- 1.78001 1.78369 1.78494 1.78754 1.79338 Alpha virt. eigenvalues -- 1.79960 1.80315 1.81188 1.81797 1.82033 Alpha virt. eigenvalues -- 1.82234 1.82649 1.83002 1.83177 1.83586 Alpha virt. eigenvalues -- 1.83790 1.84123 1.84481 1.85016 1.85164 Alpha virt. eigenvalues -- 1.85516 1.85767 1.86009 1.86352 1.86499 Alpha virt. eigenvalues -- 1.86874 1.87173 1.87532 1.87899 1.88047 Alpha virt. eigenvalues -- 1.88192 1.88474 1.88654 1.89235 1.89419 Alpha virt. eigenvalues -- 1.90214 1.90425 1.91168 1.91829 1.92588 Alpha virt. eigenvalues -- 1.93079 1.93702 1.94193 1.94325 1.94747 Alpha virt. eigenvalues -- 1.95216 1.96006 1.96456 1.97059 1.97738 Alpha virt. eigenvalues -- 1.98860 2.00833 2.01598 2.02230 2.02977 Alpha virt. eigenvalues -- 2.03720 2.04392 2.04629 2.04804 2.04983 Alpha virt. eigenvalues -- 2.05521 2.05714 2.06043 2.06498 2.06637 Alpha virt. eigenvalues -- 2.06940 2.07388 2.07804 2.08237 2.08915 Alpha virt. eigenvalues -- 2.09203 2.09374 2.10565 2.10806 2.11167 Alpha virt. eigenvalues -- 2.11521 2.11680 2.12010 2.12513 2.13072 Alpha virt. eigenvalues -- 2.13415 2.14090 2.14169 2.14355 2.15019 Alpha virt. eigenvalues -- 2.15387 2.15728 2.15873 2.15890 2.16433 Alpha virt. eigenvalues -- 2.16752 2.16968 2.17241 2.17518 2.17603 Alpha virt. eigenvalues -- 2.18093 2.18402 2.18913 2.19123 2.19513 Alpha virt. eigenvalues -- 2.19837 2.19977 2.20393 2.20607 2.20924 Alpha virt. eigenvalues -- 2.21234 2.21539 2.21868 2.22164 2.22179 Alpha virt. eigenvalues -- 2.22431 2.23148 2.23438 2.23799 2.24177 Alpha virt. eigenvalues -- 2.24502 2.24863 2.25053 2.25346 2.25626 Alpha virt. eigenvalues -- 2.25742 2.26202 2.26285 2.26775 2.26837 Alpha virt. eigenvalues -- 2.27396 2.27556 2.27849 2.28051 2.28542 Alpha virt. eigenvalues -- 2.28739 2.28798 2.29283 2.29450 2.29889 Alpha virt. eigenvalues -- 2.30104 2.30300 2.30796 2.30833 2.31267 Alpha virt. eigenvalues -- 2.31553 2.31929 2.32134 2.32556 2.32702 Alpha virt. eigenvalues -- 2.33314 2.34165 2.34338 2.34932 2.35262 Alpha virt. eigenvalues -- 2.35638 2.35830 2.36468 2.36655 2.37267 Alpha virt. eigenvalues -- 2.37382 2.37813 2.38286 2.38607 2.39537 Alpha virt. eigenvalues -- 2.40014 2.40765 2.41252 2.41450 2.41771 Alpha virt. eigenvalues -- 2.42275 2.42471 2.43921 2.44276 2.46024 Alpha virt. eigenvalues -- 2.46323 2.46705 2.47183 2.47712 2.49160 Alpha virt. eigenvalues -- 2.49611 2.49991 2.50655 2.51181 2.51751 Alpha virt. eigenvalues -- 2.51985 2.52447 2.52691 2.52849 2.53061 Alpha virt. eigenvalues -- 2.53537 2.53727 2.53832 2.53919 2.54321 Alpha virt. eigenvalues -- 2.54634 2.54894 2.55059 2.55615 2.55997 Alpha virt. eigenvalues -- 2.56312 2.56878 2.57268 2.57382 2.57537 Alpha virt. eigenvalues -- 2.58206 2.58579 2.58695 2.59191 2.59515 Alpha virt. eigenvalues -- 2.59686 2.60631 2.60973 2.61451 2.61698 Alpha virt. eigenvalues -- 2.62277 2.62840 2.63147 2.63554 2.63752 Alpha virt. eigenvalues -- 2.64111 2.64316 2.64705 2.64870 2.65218 Alpha virt. eigenvalues -- 2.65550 2.65867 2.66050 2.66877 2.67306 Alpha virt. eigenvalues -- 2.67562 2.68352 2.68422 2.69049 2.69327 Alpha virt. eigenvalues -- 2.70195 2.70928 2.71790 2.72186 2.72562 Alpha virt. eigenvalues -- 2.73193 2.73723 2.74029 2.74243 2.75026 Alpha virt. eigenvalues -- 2.75277 2.75470 2.76443 2.76657 2.77592 Alpha virt. eigenvalues -- 2.77753 2.78025 2.78482 2.78818 2.78902 Alpha virt. eigenvalues -- 2.79482 2.80012 2.80050 2.80697 2.81086 Alpha virt. eigenvalues -- 2.82376 2.82565 2.83136 2.83671 2.84249 Alpha virt. eigenvalues -- 2.85087 2.85751 2.86545 2.87380 2.87542 Alpha virt. eigenvalues -- 2.88442 2.88765 2.90381 2.90513 2.91278 Alpha virt. eigenvalues -- 2.91680 2.92451 2.92809 2.93827 2.94269 Alpha virt. eigenvalues -- 2.94402 2.94896 2.95530 2.96077 2.96654 Alpha virt. eigenvalues -- 2.97224 2.97452 2.97568 2.97913 2.98523 Alpha virt. eigenvalues -- 2.98877 2.99407 2.99960 3.00708 3.01430 Alpha virt. eigenvalues -- 3.02362 3.02695 3.04433 3.04941 3.05130 Alpha virt. eigenvalues -- 3.05934 3.06025 3.06467 3.07055 3.07452 Alpha virt. eigenvalues -- 3.07725 3.08077 3.08471 3.08941 3.09180 Alpha virt. eigenvalues -- 3.09470 3.10211 3.10507 3.10732 3.10912 Alpha virt. eigenvalues -- 3.11485 3.11825 3.12643 3.12964 3.13179 Alpha virt. eigenvalues -- 3.13442 3.13942 3.14350 3.14492 3.14975 Alpha virt. eigenvalues -- 3.15469 3.15662 3.16062 3.16609 3.16972 Alpha virt. eigenvalues -- 3.17081 3.17280 3.17528 3.17681 3.17866 Alpha virt. eigenvalues -- 3.18177 3.18511 3.18744 3.19451 3.19819 Alpha virt. eigenvalues -- 3.20338 3.20650 3.20902 3.21446 3.21659 Alpha virt. eigenvalues -- 3.21745 3.22022 3.22289 3.22643 3.23118 Alpha virt. eigenvalues -- 3.23236 3.23577 3.23901 3.24068 3.24299 Alpha virt. eigenvalues -- 3.24597 3.24732 3.25121 3.25296 3.25468 Alpha virt. eigenvalues -- 3.25841 3.26337 3.27008 3.27519 3.27570 Alpha virt. eigenvalues -- 3.27585 3.28268 3.28601 3.28862 3.29133 Alpha virt. eigenvalues -- 3.29514 3.30067 3.30191 3.30723 3.31050 Alpha virt. eigenvalues -- 3.31353 3.31766 3.34293 3.34723 3.34863 Alpha virt. eigenvalues -- 3.35190 3.35490 3.35761 3.36009 3.36301 Alpha virt. eigenvalues -- 3.36554 3.37125 3.37660 3.38023 3.38462 Alpha virt. eigenvalues -- 3.38731 3.39062 3.39237 3.39574 3.40406 Alpha virt. eigenvalues -- 3.40668 3.40899 3.41051 3.41430 3.41617 Alpha virt. eigenvalues -- 3.41795 3.42054 3.42498 3.42845 3.43102 Alpha virt. eigenvalues -- 3.43226 3.43533 3.43790 3.44198 3.44295 Alpha virt. eigenvalues -- 3.44459 3.44711 3.45120 3.45351 3.45531 Alpha virt. eigenvalues -- 3.45777 3.46058 3.46195 3.46471 3.46605 Alpha virt. eigenvalues -- 3.46982 3.47246 3.47283 3.47531 3.47947 Alpha virt. eigenvalues -- 3.48151 3.48451 3.48566 3.48824 3.49333 Alpha virt. eigenvalues -- 3.49516 3.49804 3.49986 3.50081 3.50479 Alpha virt. eigenvalues -- 3.50635 3.51024 3.51330 3.51583 3.51627 Alpha virt. eigenvalues -- 3.51797 3.52293 3.52538 3.52541 3.52922 Alpha virt. eigenvalues -- 3.53118 3.53273 3.53938 3.54251 3.54342 Alpha virt. eigenvalues -- 3.54838 3.54931 3.55388 3.55514 3.55742 Alpha virt. eigenvalues -- 3.56195 3.56388 3.57076 3.57207 3.57479 Alpha virt. eigenvalues -- 3.57864 3.58387 3.58635 3.58839 3.59073 Alpha virt. eigenvalues -- 3.59363 3.59544 3.59608 3.60280 3.60486 Alpha virt. eigenvalues -- 3.60709 3.60961 3.61055 3.61534 3.62257 Alpha virt. eigenvalues -- 3.62284 3.62733 3.62957 3.63157 3.63657 Alpha virt. eigenvalues -- 3.63720 3.63741 3.64165 3.64471 3.64681 Alpha virt. eigenvalues -- 3.64939 3.65261 3.65495 3.65804 3.66019 Alpha virt. eigenvalues -- 3.66155 3.66612 3.66896 3.67369 3.67438 Alpha virt. eigenvalues -- 3.67880 3.68006 3.68234 3.68804 3.69201 Alpha virt. eigenvalues -- 3.69290 3.69361 3.70134 3.70310 3.70832 Alpha virt. eigenvalues -- 3.70874 3.71089 3.71548 3.71757 3.72092 Alpha virt. eigenvalues -- 3.72759 3.72956 3.73363 3.73980 3.74975 Alpha virt. eigenvalues -- 3.75663 3.75960 3.76758 3.77344 3.77687 Alpha virt. eigenvalues -- 3.78152 3.78552 3.78797 3.79209 3.79482 Alpha virt. eigenvalues -- 3.80136 3.80371 3.81149 3.81776 3.82316 Alpha virt. eigenvalues -- 3.82629 3.82752 3.83050 3.83477 3.84220 Alpha virt. eigenvalues -- 3.84797 3.84997 3.85302 3.85636 3.86441 Alpha virt. eigenvalues -- 3.86593 3.86791 3.87622 3.88172 3.88374 Alpha virt. eigenvalues -- 3.89379 3.89861 3.91160 3.91595 3.91825 Alpha virt. eigenvalues -- 3.93048 3.93406 3.94339 3.94847 3.96279 Alpha virt. eigenvalues -- 3.98373 3.99025 3.99433 4.01086 4.01869 Alpha virt. eigenvalues -- 4.02998 4.03034 4.03852 4.04363 4.04783 Alpha virt. eigenvalues -- 4.06387 4.06497 4.06938 4.07617 4.09356 Alpha virt. eigenvalues -- 4.10225 4.10668 4.11486 4.11906 4.12183 Alpha virt. eigenvalues -- 4.12376 4.12571 4.12892 4.12994 4.13160 Alpha virt. eigenvalues -- 4.13297 4.13654 4.13792 4.14223 4.14799 Alpha virt. eigenvalues -- 4.15025 4.15353 4.15736 4.15926 4.16668 Alpha virt. eigenvalues -- 4.17303 4.17687 4.18028 4.18404 4.18449 Alpha virt. eigenvalues -- 4.18683 4.18990 4.19598 4.20235 4.20756 Alpha virt. eigenvalues -- 4.21101 4.21358 4.22076 4.22478 4.22787 Alpha virt. eigenvalues -- 4.23723 4.24159 4.25247 4.25963 4.27932 Alpha virt. eigenvalues -- 4.28767 4.29846 4.30379 4.32417 4.33083 Alpha virt. eigenvalues -- 4.33939 4.35631 4.36103 4.36946 4.37028 Alpha virt. eigenvalues -- 4.38095 4.39017 4.39433 4.40412 4.40814 Alpha virt. eigenvalues -- 4.41241 4.41396 4.42230 4.42966 4.46502 Alpha virt. eigenvalues -- 4.46993 4.47741 4.49274 4.52286 4.53096 Alpha virt. eigenvalues -- 4.53155 4.53453 4.58556 4.59283 4.59907 Alpha virt. eigenvalues -- 4.60725 4.71876 4.72451 4.73018 4.73531 Alpha virt. eigenvalues -- 4.80291 4.80835 4.81359 4.81782 5.16287 Alpha virt. eigenvalues -- 5.16536 5.16900 5.17101 7.24192 7.26543 Alpha virt. eigenvalues -- 13.88660 13.91282 14.06861 14.12757 14.24904 Alpha virt. eigenvalues -- 14.25860 14.60078 23.47360 23.48348 23.49575 Alpha virt. eigenvalues -- 23.51461 23.69867 23.70643 23.70876 23.71044 Alpha virt. eigenvalues -- 23.71387 23.71640 23.71805 23.72135 23.84535 Alpha virt. eigenvalues -- 23.84674 23.84832 23.85368 23.85714 23.85863 Alpha virt. eigenvalues -- 23.85972 23.86168 23.86547 23.87131 23.87849 Alpha virt. eigenvalues -- 23.88388 23.88677 23.88911 23.89455 23.90335 Alpha virt. eigenvalues -- 23.91981 23.92115 23.92584 23.92964 23.93034 Alpha virt. eigenvalues -- 23.93261 23.93362 23.93884 23.95747 23.96311 Alpha virt. eigenvalues -- 23.96595 23.98160 23.99018 24.00044 24.00442 Alpha virt. eigenvalues -- 24.00761 24.04530 24.04685 24.04997 24.05614 Alpha virt. eigenvalues -- 163.09984 163.12809 Condensed to atoms (all electrons): Mulliken charges: 1 1 Sn 0.435877 2 P -0.339840 3 C -0.295051 4 C 0.136988 5 C -0.076662 6 H 0.035082 7 C -0.084381 8 H 0.040048 9 C -0.050638 10 H 0.039993 11 C 0.228703 12 C -0.153677 13 H 0.119123 14 C -0.177355 15 H 0.079047 16 H 0.078249 17 H 0.074648 18 C -0.234983 19 H 0.090276 20 H 0.083970 21 H 0.078651 22 C -0.137684 23 H 0.052949 24 C -0.219705 25 H 0.070456 26 H 0.070177 27 H 0.129300 28 C -0.212121 29 H 0.091332 30 H 0.078725 31 H 0.075185 32 C -0.220153 33 C 0.107412 34 C -0.063598 35 H 0.033382 36 C -0.090504 37 H 0.039170 38 C -0.048355 39 H 0.041817 40 C 0.182740 41 C -0.051484 42 H -0.069674 43 C -0.214494 44 H 0.078776 45 H 0.098298 46 H 0.131100 47 C -0.229946 48 H 0.093881 49 H 0.096737 50 H 0.082606 51 C -0.137119 52 H 0.087357 53 C -0.225613 54 H 0.068587 55 H 0.071640 56 H 0.129656 57 C -0.214787 58 H 0.088486 59 H 0.077410 60 H 0.073316 61 P -0.197920 62 C -0.240413 63 C 0.119985 64 C -0.052348 65 H 0.041359 66 C -0.076393 67 H 0.043317 68 C -0.044292 69 H 0.041451 70 C 0.180577 71 C -0.167119 72 H 0.138710 73 C -0.218933 74 H 0.069567 75 H 0.074199 76 H 0.127240 77 C -0.216239 78 H 0.088032 79 H 0.082507 80 H 0.074970 81 C -0.185963 82 H 0.073384 83 C -0.216038 84 H 0.093116 85 H 0.081720 86 H 0.075300 87 C -0.202057 88 H 0.078604 89 H 0.080165 90 H 0.092149 91 C -0.322157 92 C 0.158189 93 C -0.032791 94 H 0.045712 95 C -0.082671 96 H 0.042971 97 C -0.052656 98 H 0.041597 99 C 0.164857 100 C -0.129505 101 H 0.095996 102 C -0.216954 103 H 0.092408 104 H 0.077712 105 H 0.070212 106 C -0.201151 107 H 0.078483 108 H 0.124499 109 H 0.065560 110 C -0.169025 111 H 0.089008 112 C -0.214259 113 H 0.070725 114 H 0.072204 115 H 0.128791 116 C -0.211224 117 H 0.097611 118 H 0.078566 119 H 0.075329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sn 0.435877 2 P -0.339840 3 C -0.295051 4 C 0.136988 5 C -0.041580 7 C -0.044334 9 C -0.010645 11 C 0.228703 12 C -0.034554 14 C 0.054588 18 C 0.017914 22 C -0.084736 24 C 0.050228 28 C 0.033121 32 C -0.220153 33 C 0.107412 34 C -0.030216 36 C -0.051334 38 C -0.006538 40 C 0.182740 41 C -0.121158 43 C 0.093680 47 C 0.043278 51 C -0.049762 53 C 0.044269 57 C 0.024426 61 P -0.197920 62 C -0.240413 63 C 0.119985 64 C -0.010989 66 C -0.033076 68 C -0.002841 70 C 0.180577 71 C -0.028409 73 C 0.052073 77 C 0.029269 81 C -0.112579 83 C 0.034098 87 C 0.048860 91 C -0.322157 92 C 0.158189 93 C 0.012922 95 C -0.039700 97 C -0.011059 99 C 0.164857 100 C -0.033509 102 C 0.023378 106 C 0.067391 110 C -0.080016 112 C 0.057462 116 C 0.040282 Electronic spatial extent (au): = 32132.4790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2488 Y= -0.5776 Z= 0.2896 Tot= 1.4060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -333.8951 YY= -328.8200 ZZ= -341.6969 XY= 2.2883 XZ= -1.9116 YZ= -0.3728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9089 YY= 5.9840 ZZ= -6.8929 XY= 2.2883 XZ= -1.9116 YZ= -0.3728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7633 YYY= -45.8141 ZZZ= -94.1869 XYY= -2.6263 XXY= -21.2053 XXZ= -65.5264 XZZ= 0.7562 YZZ= -12.6590 YYZ= -29.1153 XYZ= -24.3685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25612.8059 YYYY= -11310.0596 ZZZZ= -8400.8272 XXXY= 69.7008 XXXZ= 118.7312 YYYX= 34.4113 YYYZ= 76.9551 ZZZX= -143.6391 ZZZY= 63.5036 XXYY= -6148.8106 XXZZ= -5363.9691 YYZZ= -3196.3775 XXYZ= 28.6162 YYXZ= -2.3614 ZZXY= -69.8210 N-N= 7.921191682837D+03 E-N=-2.180955161941D+04 KE= 2.544067150604D+03 Leave Link 601 at Wed Oct 9 00:47:09 2013, MaxMem= 2147483648 cpu: 9.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l607.exe) ******************************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 /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: DippSn Storage needed: 7552356 in NPA, 10029834 in NBO (2147411653 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Sn 1 S Val( 5S) 1.74265 -0.26863 2 Sn 1 S Ryd( 6S) 0.00129 11.91723 3 Sn 1 px Val( 5p) 0.39984 -0.03535 4 Sn 1 px Ryd( 6p) 0.00306 0.50683 5 Sn 1 py Val( 5p) 0.46276 -0.07428 6 Sn 1 py Ryd( 6p) 0.00181 0.42941 7 Sn 1 pz Val( 5p) 0.71532 -0.03780 8 Sn 1 pz Ryd( 6p) 0.00292 0.38170 9 P 2 S Cor( 1S) 2.00000 -75.24808 10 P 2 S Cor( 2S) 1.99878 -7.10023 11 P 2 S Val( 3S) 1.48693 -0.44823 12 P 2 S Ryd( 4S) 0.00449 1.78550 13 P 2 S Ryd( 5S) 0.00002 11.71237 14 P 2 S Ryd( 6S) 0.00000 157.30788 15 P 2 px Cor( 2p) 1.99983 -4.53198 16 P 2 px Val( 3p) 1.02734 -0.08366 17 P 2 px Ryd( 4p) 0.00324 0.94062 18 P 2 px Ryd( 5p) 0.00066 2.44785 19 P 2 px Ryd( 6p) 0.00001 12.99382 20 P 2 py Cor( 2p) 1.99987 -4.53031 21 P 2 py Val( 3p) 1.32208 -0.10856 22 P 2 py Ryd( 4p) 0.00696 0.79882 23 P 2 py Ryd( 5p) 0.00056 2.52962 24 P 2 py Ryd( 6p) 0.00000 13.11269 25 P 2 pz Cor( 2p) 1.99985 -4.53200 26 P 2 pz Val( 3p) 0.89187 -0.07682 27 P 2 pz Ryd( 4p) 0.00638 0.70425 28 P 2 pz Ryd( 5p) 0.00109 2.45374 29 P 2 pz Ryd( 6p) 0.00001 12.70527 30 P 2 dxy Ryd( 3d) 0.00449 1.01015 31 P 2 dxy Ryd( 4d) 0.00021 2.25188 32 P 2 dxz Ryd( 3d) 0.00685 1.48687 33 P 2 dxz Ryd( 4d) 0.00033 2.32930 34 P 2 dyz Ryd( 3d) 0.00477 1.19946 35 P 2 dyz Ryd( 4d) 0.00025 2.32765 36 P 2 dx2y2 Ryd( 3d) 0.00333 0.98519 37 P 2 dx2y2 Ryd( 4d) 0.00016 2.24346 38 P 2 dz2 Ryd( 3d) 0.00502 0.77595 39 P 2 dz2 Ryd( 4d) 0.00009 2.12427 40 C 3 S Cor( 1S) 1.99874 -9.76973 41 C 3 S Val( 2S) 0.95524 -0.16634 42 C 3 S Ryd( 3S) 0.00371 1.57608 43 C 3 S Ryd( 4S) 0.00002 22.83561 44 C 3 px Val( 2p) 1.13747 -0.11902 45 C 3 px Ryd( 3p) 0.00643 0.98520 46 C 3 px Ryd( 4p) 0.00005 3.20227 47 C 3 py Val( 2p) 1.07956 -0.04314 48 C 3 py Ryd( 3p) 0.00402 1.20099 49 C 3 py Ryd( 4p) 0.00016 3.19423 50 C 3 pz Val( 2p) 1.13329 -0.11670 51 C 3 pz Ryd( 3p) 0.00606 0.99052 52 C 3 pz Ryd( 4p) 0.00005 3.21914 53 C 3 dxy Ryd( 3d) 0.00058 1.61608 54 C 3 dxy Ryd( 4d) 0.00030 3.60697 55 C 3 dxz Ryd( 3d) 0.00301 1.57891 56 C 3 dxz Ryd( 4d) 0.00019 3.52486 57 C 3 dyz Ryd( 3d) 0.00062 1.52032 58 C 3 dyz Ryd( 4d) 0.00031 3.58476 59 C 3 dx2y2 Ryd( 3d) 0.00099 1.97299 60 C 3 dx2y2 Ryd( 4d) 0.00037 3.50976 61 C 3 dz2 Ryd( 3d) 0.00068 1.39745 62 C 3 dz2 Ryd( 4d) 0.00021 3.45196 63 C 4 S Cor( 1S) 1.99883 -9.76013 64 C 4 S Val( 2S) 0.86558 -0.10370 65 C 4 S Ryd( 3S) 0.00193 1.26554 66 C 4 S Ryd( 4S) 0.00002 21.75104 67 C 4 px Val( 2p) 1.03031 -0.06062 68 C 4 px Ryd( 3p) 0.00580 0.99636 69 C 4 px Ryd( 4p) 0.00010 3.40794 70 C 4 py Val( 2p) 1.07653 -0.04513 71 C 4 py Ryd( 3p) 0.00605 1.20620 72 C 4 py Ryd( 4p) 0.00013 3.58462 73 C 4 pz Val( 2p) 1.02455 -0.06729 74 C 4 pz Ryd( 3p) 0.00446 0.91264 75 C 4 pz Ryd( 4p) 0.00009 3.27862 76 C 4 dxy Ryd( 3d) 0.00043 1.82140 77 C 4 dxy Ryd( 4d) 0.00053 3.42878 78 C 4 dxz Ryd( 3d) 0.00096 2.21568 79 C 4 dxz Ryd( 4d) 0.00029 3.45709 80 C 4 dyz Ryd( 3d) 0.00039 1.78492 81 C 4 dyz Ryd( 4d) 0.00056 3.32259 82 C 4 dx2y2 Ryd( 3d) 0.00060 1.83631 83 C 4 dx2y2 Ryd( 4d) 0.00040 3.52322 84 C 4 dz2 Ryd( 3d) 0.00051 1.55704 85 C 4 dz2 Ryd( 4d) 0.00019 3.22787 86 C 5 S Cor( 1S) 1.99895 -9.74724 87 C 5 S Val( 2S) 0.93455 -0.13053 88 C 5 S Ryd( 3S) 0.00165 1.47337 89 C 5 S Ryd( 4S) 0.00002 21.05810 90 C 5 px Val( 2p) 1.05986 -0.06135 91 C 5 px Ryd( 3p) 0.00254 0.88005 92 C 5 px Ryd( 4p) 0.00016 3.04988 93 C 5 py Val( 2p) 1.15214 -0.03349 94 C 5 py Ryd( 3p) 0.00566 1.39163 95 C 5 py Ryd( 4p) 0.00010 3.24064 96 C 5 pz Val( 2p) 1.04989 -0.06919 97 C 5 pz Ryd( 3p) 0.00213 0.85011 98 C 5 pz Ryd( 4p) 0.00010 2.96580 99 C 5 dxy Ryd( 3d) 0.00052 1.93020 100 C 5 dxy Ryd( 4d) 0.00027 3.32855 101 C 5 dxz Ryd( 3d) 0.00110 2.07599 102 C 5 dxz Ryd( 4d) 0.00019 3.35636 103 C 5 dyz Ryd( 3d) 0.00045 1.74761 104 C 5 dyz Ryd( 4d) 0.00022 3.23348 105 C 5 dx2y2 Ryd( 3d) 0.00066 1.84207 106 C 5 dx2y2 Ryd( 4d) 0.00029 3.40005 107 C 5 dz2 Ryd( 3d) 0.00053 1.59467 108 C 5 dz2 Ryd( 4d) 0.00011 3.16550 109 H 6 S Val( 1S) 0.79701 0.05382 110 H 6 S Ryd( 2S) 0.00274 0.52908 111 H 6 S Ryd( 3S) 0.00026 2.25035 112 H 6 px Ryd( 2p) 0.00016 2.30558 113 H 6 py Ryd( 2p) 0.00024 2.81708 114 H 6 pz Ryd( 2p) 0.00019 2.22855 115 C 7 S Cor( 1S) 1.99906 -9.75428 116 C 7 S Val( 2S) 0.94327 -0.13900 117 C 7 S Ryd( 3S) 0.00127 1.49731 118 C 7 S Ryd( 4S) 0.00002 20.54979 119 C 7 px Val( 2p) 1.08912 -0.05974 120 C 7 px Ryd( 3p) 0.00410 1.08387 121 C 7 px Ryd( 4p) 0.00010 2.80160 122 C 7 py Val( 2p) 1.06391 -0.02879 123 C 7 py Ryd( 3p) 0.00331 1.09987 124 C 7 py Ryd( 4p) 0.00014 3.08909 125 C 7 pz Val( 2p) 1.06571 -0.06936 126 C 7 pz Ryd( 3p) 0.00336 0.97695 127 C 7 pz Ryd( 4p) 0.00010 2.78896 128 C 7 dxy Ryd( 3d) 0.00052 1.95230 129 C 7 dxy Ryd( 4d) 0.00019 3.25389 130 C 7 dxz Ryd( 3d) 0.00107 1.78329 131 C 7 dxz Ryd( 4d) 0.00016 3.27984 132 C 7 dyz Ryd( 3d) 0.00045 1.83479 133 C 7 dyz Ryd( 4d) 0.00016 3.16969 134 C 7 dx2y2 Ryd( 3d) 0.00066 2.23221 135 C 7 dx2y2 Ryd( 4d) 0.00043 3.29569 136 C 7 dz2 Ryd( 3d) 0.00045 1.72011 137 C 7 dz2 Ryd( 4d) 0.00015 2.94632 138 H 8 S Val( 1S) 0.79958 0.04770 139 H 8 S Ryd( 2S) 0.00186 0.50665 140 H 8 S Ryd( 3S) 0.00020 2.21846 141 H 8 px Ryd( 2p) 0.00026 2.39843 142 H 8 py Ryd( 2p) 0.00006 2.53525 143 H 8 pz Ryd( 2p) 0.00025 2.27562 144 C 9 S Cor( 1S) 1.99896 -9.74760 145 C 9 S Val( 2S) 0.93507 -0.13162 146 C 9 S Ryd( 3S) 0.00175 1.47857 147 C 9 S Ryd( 4S) 0.00002 21.12565 148 C 9 px Val( 2p) 1.06999 -0.06180 149 C 9 px Ryd( 3p) 0.00281 0.90164 150 C 9 px Ryd( 4p) 0.00011 3.03953 151 C 9 py Val( 2p) 1.13521 -0.03382 152 C 9 py Ryd( 3p) 0.00472 1.37089 153 C 9 py Ryd( 4p) 0.00010 3.31230 154 C 9 pz Val( 2p) 1.05516 -0.07031 155 C 9 pz Ryd( 3p) 0.00229 0.82041 156 C 9 pz Ryd( 4p) 0.00010 2.99360 157 C 9 dxy Ryd( 3d) 0.00052 1.84466 158 C 9 dxy Ryd( 4d) 0.00037 3.36243 159 C 9 dxz Ryd( 3d) 0.00109 1.95006 160 C 9 dxz Ryd( 4d) 0.00016 3.36357 161 C 9 dyz Ryd( 3d) 0.00046 1.77703 162 C 9 dyz Ryd( 4d) 0.00030 3.27580 163 C 9 dx2y2 Ryd( 3d) 0.00070 1.97411 164 C 9 dx2y2 Ryd( 4d) 0.00019 3.43721 165 C 9 dz2 Ryd( 3d) 0.00053 1.57602 166 C 9 dz2 Ryd( 4d) 0.00009 3.14663 167 H 10 S Val( 1S) 0.79862 0.05185 168 H 10 S Ryd( 2S) 0.00313 0.53202 169 H 10 S Ryd( 3S) 0.00025 2.28202 170 H 10 px Ryd( 2p) 0.00021 2.36357 171 H 10 py Ryd( 2p) 0.00020 2.76780 172 H 10 pz Ryd( 2p) 0.00021 2.24989 173 C 11 S Cor( 1S) 1.99882 -9.76012 174 C 11 S Val( 2S) 0.86801 -0.10399 175 C 11 S Ryd( 3S) 0.00298 1.23452 176 C 11 S Ryd( 4S) 0.00002 21.90023 177 C 11 px Val( 2p) 1.03715 -0.06317 178 C 11 px Ryd( 3p) 0.00407 0.96806 179 C 11 px Ryd( 4p) 0.00011 3.37477 180 C 11 py Val( 2p) 1.07540 -0.04260 181 C 11 py Ryd( 3p) 0.00674 1.29233 182 C 11 py Ryd( 4p) 0.00009 3.59657 183 C 11 pz Val( 2p) 1.01788 -0.06818 184 C 11 pz Ryd( 3p) 0.00508 0.89323 185 C 11 pz Ryd( 4p) 0.00009 3.28728 186 C 11 dxy Ryd( 3d) 0.00048 1.78745 187 C 11 dxy Ryd( 4d) 0.00057 3.44042 188 C 11 dxz Ryd( 3d) 0.00104 2.19202 189 C 11 dxz Ryd( 4d) 0.00033 3.43046 190 C 11 dyz Ryd( 3d) 0.00047 1.74219 191 C 11 dyz Ryd( 4d) 0.00044 3.42706 192 C 11 dx2y2 Ryd( 3d) 0.00056 1.82272 193 C 11 dx2y2 Ryd( 4d) 0.00045 3.53620 194 C 11 dz2 Ryd( 3d) 0.00042 1.55102 195 C 11 dz2 Ryd( 4d) 0.00023 3.23176 196 C 12 S Cor( 1S) 1.99909 -9.76700 197 C 12 S Val( 2S) 0.95387 -0.17559 198 C 12 S Ryd( 3S) 0.00114 1.18263 199 C 12 S Ryd( 4S) 0.00001 23.22170 200 C 12 px Val( 2p) 1.05552 -0.07271 201 C 12 px Ryd( 3p) 0.00276 0.81953 202 C 12 px Ryd( 4p) 0.00016 3.28042 203 C 12 py Val( 2p) 1.04898 -0.06984 204 C 12 py Ryd( 3p) 0.00325 0.85565 205 C 12 py Ryd( 4p) 0.00020 3.39674 206 C 12 pz Val( 2p) 1.16634 -0.07100 207 C 12 pz Ryd( 3p) 0.00323 0.77012 208 C 12 pz Ryd( 4p) 0.00013 3.30575 209 C 12 dxy Ryd( 3d) 0.00089 2.05355 210 C 12 dxy Ryd( 4d) 0.00015 3.18230 211 C 12 dxz Ryd( 3d) 0.00085 2.06975 212 C 12 dxz Ryd( 4d) 0.00015 3.05328 213 C 12 dyz Ryd( 3d) 0.00062 2.01630 214 C 12 dyz Ryd( 4d) 0.00031 2.76104 215 C 12 dx2y2 Ryd( 3d) 0.00033 2.02022 216 C 12 dx2y2 Ryd( 4d) 0.00047 2.94085 217 C 12 dz2 Ryd( 3d) 0.00103 2.07167 218 C 12 dz2 Ryd( 4d) 0.00015 2.88754 219 H 13 S Val( 1S) 0.76601 0.07591 220 H 13 S Ryd( 2S) 0.00447 0.81418 221 H 13 S Ryd( 3S) 0.00022 2.63232 222 H 13 px Ryd( 2p) 0.00019 2.34309 223 H 13 py Ryd( 2p) 0.00019 2.36563 224 H 13 pz Ryd( 2p) 0.00021 2.87418 225 C 14 S Cor( 1S) 1.99925 -9.75220 226 C 14 S Val( 2S) 1.08540 -0.21724 227 C 14 S Ryd( 3S) 0.00071 1.13799 228 C 14 S Ryd( 4S) 0.00001 23.18804 229 C 14 px Val( 2p) 1.11137 -0.07238 230 C 14 px Ryd( 3p) 0.00179 0.63140 231 C 14 px Ryd( 4p) 0.00007 3.18313 232 C 14 py Val( 2p) 1.18824 -0.07002 233 C 14 py Ryd( 3p) 0.00249 0.64145 234 C 14 py Ryd( 4p) 0.00004 3.22507 235 C 14 pz Val( 2p) 1.15679 -0.07174 236 C 14 pz Ryd( 3p) 0.00131 0.66029 237 C 14 pz Ryd( 4p) 0.00009 3.15776 238 C 14 dxy Ryd( 3d) 0.00127 1.69890 239 C 14 dxy Ryd( 4d) 0.00008 3.24698 240 C 14 dxz Ryd( 3d) 0.00115 1.65897 241 C 14 dxz Ryd( 4d) 0.00008 3.13582 242 C 14 dyz Ryd( 3d) 0.00051 1.52566 243 C 14 dyz Ryd( 4d) 0.00004 2.95356 244 C 14 dx2y2 Ryd( 3d) 0.00055 1.56504 245 C 14 dx2y2 Ryd( 4d) 0.00006 2.98038 246 C 14 dz2 Ryd( 3d) 0.00097 1.66290 247 C 14 dz2 Ryd( 4d) 0.00009 3.15997 248 H 15 S Val( 1S) 0.80330 0.03883 249 H 15 S Ryd( 2S) 0.00197 0.54891 250 H 15 S Ryd( 3S) 0.00019 2.10505 251 H 15 px Ryd( 2p) 0.00017 2.08416 252 H 15 py Ryd( 2p) 0.00015 1.97855 253 H 15 pz Ryd( 2p) 0.00026 2.74356 254 H 16 S Val( 1S) 0.80493 0.03806 255 H 16 S Ryd( 2S) 0.00223 0.68753 256 H 16 S Ryd( 3S) 0.00022 2.15505 257 H 16 px Ryd( 2p) 0.00023 2.24854 258 H 16 py Ryd( 2p) 0.00022 2.55302 259 H 16 pz Ryd( 2p) 0.00012 2.09376 260 H 17 S Val( 1S) 0.80234 0.04795 261 H 17 S Ryd( 2S) 0.00288 0.67736 262 H 17 S Ryd( 3S) 0.00022 2.29566 263 H 17 px Ryd( 2p) 0.00016 2.42198 264 H 17 py Ryd( 2p) 0.00017 2.44229 265 H 17 pz Ryd( 2p) 0.00014 2.01269 266 C 18 S Cor( 1S) 1.99928 -9.75094 267 C 18 S Val( 2S) 1.08387 -0.21941 268 C 18 S Ryd( 3S) 0.00041 1.04534 269 C 18 S Ryd( 4S) 0.00001 23.21367 270 C 18 px Val( 2p) 1.15708 -0.07140 271 C 18 px Ryd( 3p) 0.00234 0.60713 272 C 18 px Ryd( 4p) 0.00004 3.23639 273 C 18 py Val( 2p) 1.11758 -0.07226 274 C 18 py Ryd( 3p) 0.00161 0.58647 275 C 18 py Ryd( 4p) 0.00008 3.19046 276 C 18 pz Val( 2p) 1.19536 -0.07418 277 C 18 pz Ryd( 3p) 0.00192 0.59901 278 C 18 pz Ryd( 4p) 0.00003 3.17902 279 C 18 dxy Ryd( 3d) 0.00141 1.65207 280 C 18 dxy Ryd( 4d) 0.00004 3.21112 281 C 18 dxz Ryd( 3d) 0.00095 1.58282 282 C 18 dxz Ryd( 4d) 0.00005 3.11803 283 C 18 dyz Ryd( 3d) 0.00066 1.54289 284 C 18 dyz Ryd( 4d) 0.00008 3.03641 285 C 18 dx2y2 Ryd( 3d) 0.00051 1.55232 286 C 18 dx2y2 Ryd( 4d) 0.00011 3.03202 287 C 18 dz2 Ryd( 3d) 0.00103 1.57393 288 C 18 dz2 Ryd( 4d) 0.00004 3.10288 289 H 19 S Val( 1S) 0.79832 0.04170 290 H 19 S Ryd( 2S) 0.00185 0.57538 291 H 19 S Ryd( 3S) 0.00016 2.17256 292 H 19 px Ryd( 2p) 0.00020 2.54421 293 H 19 py Ryd( 2p) 0.00014 2.09260 294 H 19 pz Ryd( 2p) 0.00018 2.15921 295 H 20 S Val( 1S) 0.80103 0.03725 296 H 20 S Ryd( 2S) 0.00152 0.62699 297 H 20 S Ryd( 3S) 0.00015 2.05432 298 H 20 px Ryd( 2p) 0.00014 2.18646 299 H 20 py Ryd( 2p) 0.00020 2.49183 300 H 20 pz Ryd( 2p) 0.00013 2.12377 301 H 21 S Val( 1S) 0.80988 0.03322 302 H 21 S Ryd( 2S) 0.00166 0.69169 303 H 21 S Ryd( 3S) 0.00018 2.00087 304 H 21 px Ryd( 2p) 0.00015 2.04914 305 H 21 py Ryd( 2p) 0.00017 2.13447 306 H 21 pz Ryd( 2p) 0.00021 2.58817 307 C 22 S Cor( 1S) 1.99910 -9.76561 308 C 22 S Val( 2S) 0.95179 -0.17094 309 C 22 S Ryd( 3S) 0.00111 1.21420 310 C 22 S Ryd( 4S) 0.00001 23.24809 311 C 22 px Val( 2p) 1.13806 -0.06910 312 C 22 px Ryd( 3p) 0.00384 0.81610 313 C 22 px Ryd( 4p) 0.00015 3.34845 314 C 22 py Val( 2p) 1.04145 -0.06611 315 C 22 py Ryd( 3p) 0.00266 0.76480 316 C 22 py Ryd( 4p) 0.00019 3.44088 317 C 22 pz Val( 2p) 1.08769 -0.07083 318 C 22 pz Ryd( 3p) 0.00345 0.84726 319 C 22 pz Ryd( 4p) 0.00017 3.34703 320 C 22 dxy Ryd( 3d) 0.00054 2.13515 321 C 22 dxy Ryd( 4d) 0.00022 2.76236 322 C 22 dxz Ryd( 3d) 0.00106 2.20684 323 C 22 dxz Ryd( 4d) 0.00014 2.98568 324 C 22 dyz Ryd( 3d) 0.00061 2.13407 325 C 22 dyz Ryd( 4d) 0.00022 2.89962 326 C 22 dx2y2 Ryd( 3d) 0.00093 2.19078 327 C 22 dx2y2 Ryd( 4d) 0.00026 2.90814 328 C 22 dz2 Ryd( 3d) 0.00047 2.11651 329 C 22 dz2 Ryd( 4d) 0.00027 2.70387 330 H 23 S Val( 1S) 0.77892 0.07796 331 H 23 S Ryd( 2S) 0.00580 0.77471 332 H 23 S Ryd( 3S) 0.00020 2.62954 333 H 23 px Ryd( 2p) 0.00022 2.81204 334 H 23 py Ryd( 2p) 0.00016 2.39277 335 H 23 pz Ryd( 2p) 0.00023 2.48433 336 C 24 S Cor( 1S) 1.99926 -9.74230 337 C 24 S Val( 2S) 1.08410 -0.20930 338 C 24 S Ryd( 3S) 0.00063 1.07643 339 C 24 S Ryd( 4S) 0.00001 23.25959 340 C 24 px Val( 2p) 1.12385 -0.06351 341 C 24 px Ryd( 3p) 0.00130 0.62324 342 C 24 px Ryd( 4p) 0.00010 3.12580 343 C 24 py Val( 2p) 1.16706 -0.06443 344 C 24 py Ryd( 3p) 0.00252 0.62558 345 C 24 py Ryd( 4p) 0.00004 3.27144 346 C 24 pz Val( 2p) 1.17379 -0.06391 347 C 24 pz Ryd( 3p) 0.00225 0.66252 348 C 24 pz Ryd( 4p) 0.00007 3.15000 349 C 24 dxy Ryd( 3d) 0.00073 1.60635 350 C 24 dxy Ryd( 4d) 0.00004 3.04963 351 C 24 dxz Ryd( 3d) 0.00131 1.69149 352 C 24 dxz Ryd( 4d) 0.00004 3.20567 353 C 24 dyz Ryd( 3d) 0.00093 1.63300 354 C 24 dyz Ryd( 4d) 0.00005 3.12123 355 C 24 dx2y2 Ryd( 3d) 0.00080 1.64828 356 C 24 dx2y2 Ryd( 4d) 0.00010 3.11431 357 C 24 dz2 Ryd( 3d) 0.00072 1.59614 358 C 24 dz2 Ryd( 4d) 0.00008 3.04638 359 H 25 S Val( 1S) 0.81015 0.04102 360 H 25 S Ryd( 2S) 0.00166 0.63856 361 H 25 S Ryd( 3S) 0.00021 2.03816 362 H 25 px Ryd( 2p) 0.00023 2.61891 363 H 25 py Ryd( 2p) 0.00013 2.01428 364 H 25 pz Ryd( 2p) 0.00019 2.20371 365 H 26 S Val( 1S) 0.80599 0.04200 366 H 26 S Ryd( 2S) 0.00194 0.56082 367 H 26 S Ryd( 3S) 0.00015 2.17138 368 H 26 px Ryd( 2p) 0.00012 2.09796 369 H 26 py Ryd( 2p) 0.00024 2.74720 370 H 26 pz Ryd( 2p) 0.00017 2.05393 371 H 27 S Val( 1S) 0.78402 0.06786 372 H 27 S Ryd( 2S) 0.00229 0.67518 373 H 27 S Ryd( 3S) 0.00017 2.35866 374 H 27 px Ryd( 2p) 0.00012 2.10104 375 H 27 py Ryd( 2p) 0.00014 2.22276 376 H 27 pz Ryd( 2p) 0.00018 2.63491 377 C 28 S Cor( 1S) 1.99928 -9.74952 378 C 28 S Val( 2S) 1.08453 -0.21675 379 C 28 S Ryd( 3S) 0.00051 1.07148 380 C 28 S Ryd( 4S) 0.00001 23.17281 381 C 28 px Val( 2p) 1.19028 -0.07232 382 C 28 px Ryd( 3p) 0.00176 0.62748 383 C 28 px Ryd( 4p) 0.00003 3.18420 384 C 28 py Val( 2p) 1.15986 -0.07061 385 C 28 py Ryd( 3p) 0.00225 0.62762 386 C 28 py Ryd( 4p) 0.00004 3.24802 387 C 28 pz Val( 2p) 1.11151 -0.06798 388 C 28 pz Ryd( 3p) 0.00136 0.57023 389 C 28 pz Ryd( 4p) 0.00008 3.16781 390 C 28 dxy Ryd( 3d) 0.00081 1.55353 391 C 28 dxy Ryd( 4d) 0.00003 3.03043 392 C 28 dxz Ryd( 3d) 0.00116 1.68503 393 C 28 dxz Ryd( 4d) 0.00007 3.21647 394 C 28 dyz Ryd( 3d) 0.00108 1.62082 395 C 28 dyz Ryd( 4d) 0.00005 3.10657 396 C 28 dx2y2 Ryd( 3d) 0.00093 1.60093 397 C 28 dx2y2 Ryd( 4d) 0.00005 3.11929 398 C 28 dz2 Ryd( 3d) 0.00055 1.54078 399 C 28 dz2 Ryd( 4d) 0.00010 2.96272 400 H 29 S Val( 1S) 0.79845 0.04972 401 H 29 S Ryd( 2S) 0.00096 0.73950 402 H 29 S Ryd( 3S) 0.00016 2.06952 403 H 29 px Ryd( 2p) 0.00020 2.37606 404 H 29 py Ryd( 2p) 0.00015 2.16862 405 H 29 pz Ryd( 2p) 0.00017 2.23569 406 H 30 S Val( 1S) 0.80483 0.03675 407 H 30 S Ryd( 2S) 0.00186 0.51023 408 H 30 S Ryd( 3S) 0.00015 2.14979 409 H 30 px Ryd( 2p) 0.00013 2.05451 410 H 30 py Ryd( 2p) 0.00024 2.65175 411 H 30 pz Ryd( 2p) 0.00013 2.10033 412 H 31 S Val( 1S) 0.80774 0.03844 413 H 31 S Ryd( 2S) 0.00156 0.67921 414 H 31 S Ryd( 3S) 0.00019 1.97810 415 H 31 px Ryd( 2p) 0.00018 2.43699 416 H 31 py Ryd( 2p) 0.00013 2.00499 417 H 31 pz Ryd( 2p) 0.00022 2.34806 418 C 32 S Cor( 1S) 1.99871 -9.77412 419 C 32 S Val( 2S) 0.95329 -0.16512 420 C 32 S Ryd( 3S) 0.00282 1.58594 421 C 32 S Ryd( 4S) 0.00002 22.76630 422 C 32 px Val( 2p) 1.09200 -0.07925 423 C 32 px Ryd( 3p) 0.00421 1.05662 424 C 32 px Ryd( 4p) 0.00011 3.22967 425 C 32 py Val( 2p) 1.11156 -0.08338 426 C 32 py Ryd( 3p) 0.00439 1.25113 427 C 32 py Ryd( 4p) 0.00012 3.24699 428 C 32 pz Val( 2p) 1.13416 -0.11231 429 C 32 pz Ryd( 3p) 0.00744 0.97287 430 C 32 pz Ryd( 4p) 0.00006 3.24817 431 C 32 dxy Ryd( 3d) 0.00105 1.98613 432 C 32 dxy Ryd( 4d) 0.00038 3.47455 433 C 32 dxz Ryd( 3d) 0.00158 1.57886 434 C 32 dxz Ryd( 4d) 0.00021 3.54372 435 C 32 dyz Ryd( 3d) 0.00216 1.55061 436 C 32 dyz Ryd( 4d) 0.00031 3.50893 437 C 32 dx2y2 Ryd( 3d) 0.00059 1.63803 438 C 32 dx2y2 Ryd( 4d) 0.00032 3.58188 439 C 32 dz2 Ryd( 3d) 0.00061 1.37259 440 C 32 dz2 Ryd( 4d) 0.00022 3.42563 441 C 33 S Cor( 1S) 1.99881 -9.76260 442 C 33 S Val( 2S) 0.86250 -0.10391 443 C 33 S Ryd( 3S) 0.00228 1.29856 444 C 33 S Ryd( 4S) 0.00002 21.69008 445 C 33 px Val( 2p) 1.04362 -0.05279 446 C 33 px Ryd( 3p) 0.00638 1.14291 447 C 33 px Ryd( 4p) 0.00007 3.50003 448 C 33 py Val( 2p) 1.06884 -0.05624 449 C 33 py Ryd( 3p) 0.00415 1.10697 450 C 33 py Ryd( 4p) 0.00014 3.53913 451 C 33 pz Val( 2p) 1.03484 -0.06951 452 C 33 pz Ryd( 3p) 0.00440 0.93156 453 C 33 pz Ryd( 4p) 0.00008 3.29169 454 C 33 dxy Ryd( 3d) 0.00056 1.85253 455 C 33 dxy Ryd( 4d) 0.00042 3.51600 456 C 33 dxz Ryd( 3d) 0.00070 1.89716 457 C 33 dxz Ryd( 4d) 0.00032 3.47178 458 C 33 dyz Ryd( 3d) 0.00068 2.10385 459 C 33 dyz Ryd( 4d) 0.00054 3.34779 460 C 33 dx2y2 Ryd( 3d) 0.00050 1.85059 461 C 33 dx2y2 Ryd( 4d) 0.00053 3.44843 462 C 33 dz2 Ryd( 3d) 0.00046 1.56535 463 C 33 dz2 Ryd( 4d) 0.00021 3.22734 464 C 34 S Cor( 1S) 1.99895 -9.74893 465 C 34 S Val( 2S) 0.93333 -0.13146 466 C 34 S Ryd( 3S) 0.00164 1.47199 467 C 34 S Ryd( 4S) 0.00002 21.04434 468 C 34 px Val( 2p) 1.07001 -0.05162 469 C 34 px Ryd( 3p) 0.00293 1.06041 470 C 34 px Ryd( 4p) 0.00014 3.20629 471 C 34 py Val( 2p) 1.14116 -0.04546 472 C 34 py Ryd( 3p) 0.00514 1.21278 473 C 34 py Ryd( 4p) 0.00010 3.10533 474 C 34 pz Val( 2p) 1.04796 -0.06941 475 C 34 pz Ryd( 3p) 0.00202 0.85138 476 C 34 pz Ryd( 4p) 0.00010 2.99066 477 C 34 dxy Ryd( 3d) 0.00068 1.86783 478 C 34 dxy Ryd( 4d) 0.00024 3.40463 479 C 34 dxz Ryd( 3d) 0.00084 2.12157 480 C 34 dxz Ryd( 4d) 0.00025 3.35003 481 C 34 dyz Ryd( 3d) 0.00069 1.75012 482 C 34 dyz Ryd( 4d) 0.00015 3.27283 483 C 34 dx2y2 Ryd( 3d) 0.00051 1.85983 484 C 34 dx2y2 Ryd( 4d) 0.00031 3.35090 485 C 34 dz2 Ryd( 3d) 0.00053 1.57500 486 C 34 dz2 Ryd( 4d) 0.00012 3.18376 487 H 35 S Val( 1S) 0.79877 0.05160 488 H 35 S Ryd( 2S) 0.00277 0.53180 489 H 35 S Ryd( 3S) 0.00027 2.25730 490 H 35 px Ryd( 2p) 0.00014 2.43029 491 H 35 py Ryd( 2p) 0.00027 2.70979 492 H 35 pz Ryd( 2p) 0.00019 2.23012 493 C 36 S Cor( 1S) 1.99905 -9.75316 494 C 36 S Val( 2S) 0.94196 -0.13774 495 C 36 S Ryd( 3S) 0.00126 1.52458 496 C 36 S Ryd( 4S) 0.00002 20.49712 497 C 36 px Val( 2p) 1.06891 -0.04778 498 C 36 px Ryd( 3p) 0.00355 1.05371 499 C 36 px Ryd( 4p) 0.00012 2.92632 500 C 36 py Val( 2p) 1.08598 -0.04169 501 C 36 py Ryd( 3p) 0.00391 1.12799 502 C 36 py Ryd( 4p) 0.00012 2.95880 503 C 36 pz Val( 2p) 1.07060 -0.06843 504 C 36 pz Ryd( 3p) 0.00338 0.99054 505 C 36 pz Ryd( 4p) 0.00010 2.78688 506 C 36 dxy Ryd( 3d) 0.00066 2.22303 507 C 36 dxy Ryd( 4d) 0.00043 3.29134 508 C 36 dxz Ryd( 3d) 0.00083 1.87363 509 C 36 dxz Ryd( 4d) 0.00013 3.24058 510 C 36 dyz Ryd( 3d) 0.00071 1.76485 511 C 36 dyz Ryd( 4d) 0.00019 3.22786 512 C 36 dx2y2 Ryd( 3d) 0.00051 1.94301 513 C 36 dx2y2 Ryd( 4d) 0.00018 3.25336 514 C 36 dz2 Ryd( 3d) 0.00045 1.71170 515 C 36 dz2 Ryd( 4d) 0.00016 2.95343 516 H 37 S Val( 1S) 0.79895 0.04781 517 H 37 S Ryd( 2S) 0.00185 0.51010 518 H 37 S Ryd( 3S) 0.00020 2.21929 519 H 37 px Ryd( 2p) 0.00016 2.41888 520 H 37 py Ryd( 2p) 0.00017 2.50760 521 H 37 pz Ryd( 2p) 0.00026 2.28978 522 C 38 S Cor( 1S) 1.99895 -9.74694 523 C 38 S Val( 2S) 0.93461 -0.13091 524 C 38 S Ryd( 3S) 0.00173 1.50134 525 C 38 S Ryd( 4S) 0.00002 21.09612 526 C 38 px Val( 2p) 1.12837 -0.05101 527 C 38 px Ryd( 3p) 0.00467 1.12969 528 C 38 px Ryd( 4p) 0.00008 3.07274 529 C 38 py Val( 2p) 1.07406 -0.04417 530 C 38 py Ryd( 3p) 0.00267 1.13270 531 C 38 py Ryd( 4p) 0.00013 3.29127 532 C 38 pz Val( 2p) 1.05790 -0.06981 533 C 38 pz Ryd( 3p) 0.00240 0.83333 534 C 38 pz Ryd( 4p) 0.00010 3.01063 535 C 38 dxy Ryd( 3d) 0.00070 1.92456 536 C 38 dxy Ryd( 4d) 0.00022 3.43388 537 C 38 dxz Ryd( 3d) 0.00086 1.72315 538 C 38 dxz Ryd( 4d) 0.00018 3.32850 539 C 38 dyz Ryd( 3d) 0.00070 1.97690 540 C 38 dyz Ryd( 4d) 0.00030 3.32510 541 C 38 dx2y2 Ryd( 3d) 0.00054 1.92183 542 C 38 dx2y2 Ryd( 4d) 0.00033 3.36640 543 C 38 dz2 Ryd( 3d) 0.00054 1.59473 544 C 38 dz2 Ryd( 4d) 0.00008 3.14474 545 H 39 S Val( 1S) 0.79751 0.05306 546 H 39 S Ryd( 2S) 0.00311 0.53543 547 H 39 S Ryd( 3S) 0.00024 2.28563 548 H 39 px Ryd( 2p) 0.00027 2.62197 549 H 39 py Ryd( 2p) 0.00014 2.49910 550 H 39 pz Ryd( 2p) 0.00021 2.26678 551 C 40 S Cor( 1S) 1.99884 -9.76124 552 C 40 S Val( 2S) 0.86607 -0.10509 553 C 40 S Ryd( 3S) 0.00224 1.22465 554 C 40 S Ryd( 4S) 0.00002 21.81508 555 C 40 px Val( 2p) 1.05175 -0.05871 556 C 40 px Ryd( 3p) 0.00461 1.06169 557 C 40 px Ryd( 4p) 0.00014 3.43277 558 C 40 py Val( 2p) 1.04984 -0.04391 559 C 40 py Ryd( 3p) 0.00641 1.17928 560 C 40 py Ryd( 4p) 0.00009 3.50761 561 C 40 pz Val( 2p) 1.02079 -0.06734 562 C 40 pz Ryd( 3p) 0.00509 0.89521 563 C 40 pz Ryd( 4p) 0.00009 3.29247 564 C 40 dxy Ryd( 3d) 0.00061 1.77812 565 C 40 dxy Ryd( 4d) 0.00044 3.57413 566 C 40 dxz Ryd( 3d) 0.00081 2.02348 567 C 40 dxz Ryd( 4d) 0.00041 3.40248 568 C 40 dyz Ryd( 3d) 0.00073 1.87442 569 C 40 dyz Ryd( 4d) 0.00032 3.52624 570 C 40 dx2y2 Ryd( 3d) 0.00047 1.74034 571 C 40 dx2y2 Ryd( 4d) 0.00056 3.47148 572 C 40 dz2 Ryd( 3d) 0.00039 1.49210 573 C 40 dz2 Ryd( 4d) 0.00025 3.29491 574 C 41 S Cor( 1S) 1.99910 -9.77703 575 C 41 S Val( 2S) 0.94978 -0.17978 576 C 41 S Ryd( 3S) 0.00127 1.19782 577 C 41 S Ryd( 4S) 0.00001 23.17742 578 C 41 px Val( 2p) 1.05258 -0.07514 579 C 41 px Ryd( 3p) 0.00178 0.79844 580 C 41 px Ryd( 4p) 0.00014 3.38050 581 C 41 py Val( 2p) 1.06467 -0.08205 582 C 41 py Ryd( 3p) 0.00406 0.89058 583 C 41 py Ryd( 4p) 0.00015 3.35619 584 C 41 pz Val( 2p) 1.13633 -0.08026 585 C 41 pz Ryd( 3p) 0.00283 0.79029 586 C 41 pz Ryd( 4p) 0.00013 3.33937 587 C 41 dxy Ryd( 3d) 0.00047 2.15995 588 C 41 dxy Ryd( 4d) 0.00037 2.79278 589 C 41 dxz Ryd( 3d) 0.00081 2.19903 590 C 41 dxz Ryd( 4d) 0.00018 3.05437 591 C 41 dyz Ryd( 3d) 0.00066 2.18996 592 C 41 dyz Ryd( 4d) 0.00022 2.61294 593 C 41 dx2y2 Ryd( 3d) 0.00083 2.18523 594 C 41 dx2y2 Ryd( 4d) 0.00013 3.06508 595 C 41 dz2 Ryd( 3d) 0.00074 2.21246 596 C 41 dz2 Ryd( 4d) 0.00018 2.69081 597 H 42 S Val( 1S) 0.81007 0.04171 598 H 42 S Ryd( 2S) 0.00550 0.61778 599 H 42 S Ryd( 3S) 0.00043 2.56101 600 H 42 px Ryd( 2p) 0.00019 2.33811 601 H 42 py Ryd( 2p) 0.00024 2.37683 602 H 42 pz Ryd( 2p) 0.00024 2.79154 603 C 43 S Cor( 1S) 1.99924 -9.75023 604 C 43 S Val( 2S) 1.08390 -0.21687 605 C 43 S Ryd( 3S) 0.00101 1.13833 606 C 43 S Ryd( 4S) 0.00001 23.22698 607 C 43 px Val( 2p) 1.11748 -0.07346 608 C 43 px Ryd( 3p) 0.00177 0.73565 609 C 43 px Ryd( 4p) 0.00006 3.22061 610 C 43 py Val( 2p) 1.20476 -0.07277 611 C 43 py Ryd( 3p) 0.00281 0.69670 612 C 43 py Ryd( 4p) 0.00005 3.16845 613 C 43 pz Val( 2p) 1.15568 -0.07393 614 C 43 pz Ryd( 3p) 0.00181 0.69555 615 C 43 pz Ryd( 4p) 0.00010 3.16736 616 C 43 dxy Ryd( 3d) 0.00066 1.58632 617 C 43 dxy Ryd( 4d) 0.00007 2.98556 618 C 43 dxz Ryd( 3d) 0.00092 1.73122 619 C 43 dxz Ryd( 4d) 0.00004 3.18469 620 C 43 dyz Ryd( 3d) 0.00073 1.58090 621 C 43 dyz Ryd( 4d) 0.00007 2.97050 622 C 43 dx2y2 Ryd( 3d) 0.00142 1.71346 623 C 43 dx2y2 Ryd( 4d) 0.00004 3.23783 624 C 43 dz2 Ryd( 3d) 0.00078 1.67205 625 C 43 dz2 Ryd( 4d) 0.00009 3.12195 626 H 44 S Val( 1S) 0.79866 0.03738 627 H 44 S Ryd( 2S) 0.00186 0.58747 628 H 44 S Ryd( 3S) 0.00023 2.14030 629 H 44 px Ryd( 2p) 0.00018 2.08934 630 H 44 py Ryd( 2p) 0.00017 2.07028 631 H 44 pz Ryd( 2p) 0.00025 2.73357 632 H 45 S Val( 1S) 0.79949 0.04269 633 H 45 S Ryd( 2S) 0.00281 0.66408 634 H 45 S Ryd( 3S) 0.00026 2.43778 635 H 45 px Ryd( 2p) 0.00020 2.73631 636 H 45 py Ryd( 2p) 0.00014 2.13791 637 H 45 pz Ryd( 2p) 0.00011 2.17640 638 H 46 S Val( 1S) 0.78401 0.05462 639 H 46 S Ryd( 2S) 0.00325 0.55939 640 H 46 S Ryd( 3S) 0.00016 2.39000 641 H 46 px Ryd( 2p) 0.00019 2.10509 642 H 46 py Ryd( 2p) 0.00018 2.88862 643 H 46 pz Ryd( 2p) 0.00014 2.03739 644 C 47 S Cor( 1S) 1.99927 -9.75668 645 C 47 S Val( 2S) 1.08313 -0.22476 646 C 47 S Ryd( 3S) 0.00043 1.10466 647 C 47 S Ryd( 4S) 0.00001 23.15048 648 C 47 px Val( 2p) 1.20286 -0.07695 649 C 47 px Ryd( 3p) 0.00277 0.68469 650 C 47 px Ryd( 4p) 0.00002 3.26691 651 C 47 py Val( 2p) 1.07227 -0.07760 652 C 47 py Ryd( 3p) 0.00095 0.51463 653 C 47 py Ryd( 4p) 0.00011 3.14484 654 C 47 pz Val( 2p) 1.19602 -0.08117 655 C 47 pz Ryd( 3p) 0.00212 0.60585 656 C 47 pz Ryd( 4p) 0.00003 3.17751 657 C 47 dxy Ryd( 3d) 0.00036 1.49729 658 C 47 dxy Ryd( 4d) 0.00010 3.01532 659 C 47 dxz Ryd( 3d) 0.00116 1.56732 660 C 47 dxz Ryd( 4d) 0.00003 3.17311 661 C 47 dyz Ryd( 3d) 0.00074 1.55064 662 C 47 dyz Ryd( 4d) 0.00009 3.11301 663 C 47 dx2y2 Ryd( 3d) 0.00164 1.64393 664 C 47 dx2y2 Ryd( 4d) 0.00004 3.26823 665 C 47 dz2 Ryd( 3d) 0.00086 1.51748 666 C 47 dz2 Ryd( 4d) 0.00004 3.07998 667 H 48 S Val( 1S) 0.79695 0.03744 668 H 48 S Ryd( 2S) 0.00202 0.63944 669 H 48 S Ryd( 3S) 0.00017 2.14303 670 H 48 px Ryd( 2p) 0.00018 2.45905 671 H 48 py Ryd( 2p) 0.00014 2.18553 672 H 48 pz Ryd( 2p) 0.00019 2.17795 673 H 49 S Val( 1S) 0.80092 0.03291 674 H 49 S Ryd( 2S) 0.00214 0.74538 675 H 49 S Ryd( 3S) 0.00016 2.14627 676 H 49 px Ryd( 2p) 0.00018 2.48997 677 H 49 py Ryd( 2p) 0.00014 2.15569 678 H 49 pz Ryd( 2p) 0.00013 2.16349 679 H 50 S Val( 1S) 0.80549 0.02936 680 H 50 S Ryd( 2S) 0.00148 0.73118 681 H 50 S Ryd( 3S) 0.00017 1.97415 682 H 50 px Ryd( 2p) 0.00013 1.93284 683 H 50 py Ryd( 2p) 0.00020 2.31360 684 H 50 pz Ryd( 2p) 0.00020 2.53837 685 C 51 S Cor( 1S) 1.99909 -9.76364 686 C 51 S Val( 2S) 0.95397 -0.17038 687 C 51 S Ryd( 3S) 0.00112 1.21264 688 C 51 S Ryd( 4S) 0.00001 23.26542 689 C 51 px Val( 2p) 1.09795 -0.06673 690 C 51 px Ryd( 3p) 0.00467 0.82589 691 C 51 px Ryd( 4p) 0.00018 3.34963 692 C 51 py Val( 2p) 1.07277 -0.06065 693 C 51 py Ryd( 3p) 0.00239 0.74979 694 C 51 py Ryd( 4p) 0.00017 3.41378 695 C 51 pz Val( 2p) 1.08683 -0.06816 696 C 51 pz Ryd( 3p) 0.00360 0.83793 697 C 51 pz Ryd( 4p) 0.00016 3.33745 698 C 51 dxy Ryd( 3d) 0.00077 2.17440 699 C 51 dxy Ryd( 4d) 0.00032 2.83453 700 C 51 dxz Ryd( 3d) 0.00089 2.17266 701 C 51 dxz Ryd( 4d) 0.00024 2.88211 702 C 51 dyz Ryd( 3d) 0.00068 2.15832 703 C 51 dyz Ryd( 4d) 0.00019 2.92524 704 C 51 dx2y2 Ryd( 3d) 0.00072 2.14836 705 C 51 dx2y2 Ryd( 4d) 0.00017 2.87617 706 C 51 dz2 Ryd( 3d) 0.00051 2.11919 707 C 51 dz2 Ryd( 4d) 0.00026 2.76989 708 H 52 S Val( 1S) 0.77921 0.08177 709 H 52 S Ryd( 2S) 0.00749 0.78594 710 H 52 S Ryd( 3S) 0.00029 2.56356 711 H 52 px Ryd( 2p) 0.00022 2.60431 712 H 52 py Ryd( 2p) 0.00017 2.59510 713 H 52 pz Ryd( 2p) 0.00021 2.49375 714 C 53 S Cor( 1S) 1.99926 -9.74090 715 C 53 S Val( 2S) 1.08486 -0.20834 716 C 53 S Ryd( 3S) 0.00064 1.08909 717 C 53 S Ryd( 4S) 0.00001 23.23685 718 C 53 px Val( 2p) 1.08934 -0.06291 719 C 53 px Ryd( 3p) 0.00127 0.57257 720 C 53 px Ryd( 4p) 0.00011 3.15278 721 C 53 py Val( 2p) 1.19814 -0.06237 722 C 53 py Ryd( 3p) 0.00239 0.67059 723 C 53 py Ryd( 4p) 0.00003 3.24194 724 C 53 pz Val( 2p) 1.17832 -0.06219 725 C 53 pz Ryd( 3p) 0.00225 0.66286 726 C 53 pz Ryd( 4p) 0.00007 3.15449 727 C 53 dxy Ryd( 3d) 0.00062 1.59947 728 C 53 dxy Ryd( 4d) 0.00009 3.04660 729 C 53 dxz Ryd( 3d) 0.00105 1.67190 730 C 53 dxz Ryd( 4d) 0.00002 3.17023 731 C 53 dyz Ryd( 3d) 0.00111 1.62300 732 C 53 dyz Ryd( 4d) 0.00006 3.12891 733 C 53 dx2y2 Ryd( 3d) 0.00096 1.65232 734 C 53 dx2y2 Ryd( 4d) 0.00005 3.13601 735 C 53 dz2 Ryd( 3d) 0.00081 1.60705 736 C 53 dz2 Ryd( 4d) 0.00009 3.07935 737 H 54 S Val( 1S) 0.81136 0.04192 738 H 54 S Ryd( 2S) 0.00169 0.63828 739 H 54 S Ryd( 3S) 0.00021 2.04642 740 H 54 px Ryd( 2p) 0.00020 2.47171 741 H 54 py Ryd( 2p) 0.00015 2.15388 742 H 54 pz Ryd( 2p) 0.00019 2.21058 743 H 55 S Val( 1S) 0.80570 0.04368 744 H 55 S Ryd( 2S) 0.00202 0.54286 745 H 55 S Ryd( 3S) 0.00015 2.18222 746 H 55 px Ryd( 2p) 0.00015 2.22829 747 H 55 py Ryd( 2p) 0.00022 2.62903 748 H 55 pz Ryd( 2p) 0.00016 2.03491 749 H 56 S Val( 1S) 0.78537 0.06819 750 H 56 S Ryd( 2S) 0.00234 0.66610 751 H 56 S Ryd( 3S) 0.00017 2.36159 752 H 56 px Ryd( 2p) 0.00013 2.12098 753 H 56 py Ryd( 2p) 0.00014 2.17899 754 H 56 pz Ryd( 2p) 0.00018 2.65159 755 C 57 S Cor( 1S) 1.99927 -9.74647 756 C 57 S Val( 2S) 1.08635 -0.21507 757 C 57 S Ryd( 3S) 0.00046 1.04103 758 C 57 S Ryd( 4S) 0.00001 23.20212 759 C 57 px Val( 2p) 1.19621 -0.06598 760 C 57 px Ryd( 3p) 0.00251 0.62631 761 C 57 px Ryd( 4p) 0.00001 3.22702 762 C 57 py Val( 2p) 1.15744 -0.06947 763 C 57 py Ryd( 3p) 0.00183 0.61541 764 C 57 py Ryd( 4p) 0.00004 3.22237 765 C 57 pz Val( 2p) 1.10363 -0.06558 766 C 57 pz Ryd( 3p) 0.00121 0.54814 767 C 57 pz Ryd( 4p) 0.00008 3.15559 768 C 57 dxy Ryd( 3d) 0.00073 1.57442 769 C 57 dxy Ryd( 4d) 0.00005 3.04282 770 C 57 dxz Ryd( 3d) 0.00095 1.66213 771 C 57 dxz Ryd( 4d) 0.00009 3.15256 772 C 57 dyz Ryd( 3d) 0.00112 1.63990 773 C 57 dyz Ryd( 4d) 0.00002 3.12188 774 C 57 dx2y2 Ryd( 3d) 0.00106 1.60455 775 C 57 dx2y2 Ryd( 4d) 0.00003 3.10543 776 C 57 dz2 Ryd( 3d) 0.00062 1.57175 777 C 57 dz2 Ryd( 4d) 0.00009 2.98614 778 H 58 S Val( 1S) 0.79928 0.04715 779 H 58 S Ryd( 2S) 0.00142 0.59080 780 H 58 S Ryd( 3S) 0.00014 2.11584 781 H 58 px Ryd( 2p) 0.00020 2.56970 782 H 58 py Ryd( 2p) 0.00014 2.00992 783 H 58 pz Ryd( 2p) 0.00017 2.20925 784 H 59 S Val( 1S) 0.80488 0.04031 785 H 59 S Ryd( 2S) 0.00173 0.49632 786 H 59 S Ryd( 3S) 0.00014 2.13704 787 H 59 px Ryd( 2p) 0.00013 2.03086 788 H 59 py Ryd( 2p) 0.00023 2.69284 789 H 59 pz Ryd( 2p) 0.00013 2.09566 790 H 60 S Val( 1S) 0.81080 0.03874 791 H 60 S Ryd( 2S) 0.00162 0.65922 792 H 60 S Ryd( 3S) 0.00018 2.00097 793 H 60 px Ryd( 2p) 0.00016 2.27149 794 H 60 py Ryd( 2p) 0.00015 2.13856 795 H 60 pz Ryd( 2p) 0.00021 2.37471 796 P 61 S Cor( 1S) 2.00000 -75.27515 797 P 61 S Cor( 2S) 1.99851 -7.12054 798 P 61 S Val( 3S) 1.33489 -0.42831 799 P 61 S Ryd( 4S) 0.00367 1.46261 800 P 61 S Ryd( 5S) 0.00001 11.59785 801 P 61 S Ryd( 6S) 0.00000 157.54080 802 P 61 px Cor( 2p) 1.99980 -4.54895 803 P 61 px Val( 3p) 1.04413 -0.08821 804 P 61 px Ryd( 4p) 0.00511 1.41970 805 P 61 px Ryd( 5p) 0.00027 3.00429 806 P 61 px Ryd( 6p) 0.00001 13.10406 807 P 61 py Cor( 2p) 1.99980 -4.54897 808 P 61 py Val( 3p) 1.36143 -0.12883 809 P 61 py Ryd( 4p) 0.00721 0.81410 810 P 61 py Ryd( 5p) 0.00016 2.65918 811 P 61 py Ryd( 6p) 0.00000 13.25419 812 P 61 pz Cor( 2p) 1.99979 -4.54903 813 P 61 pz Val( 3p) 0.96327 -0.08600 814 P 61 pz Ryd( 4p) 0.00547 0.94386 815 P 61 pz Ryd( 5p) 0.00024 3.15794 816 P 61 pz Ryd( 6p) 0.00000 13.10290 817 P 61 dxy Ryd( 3d) 0.00412 0.88853 818 P 61 dxy Ryd( 4d) 0.00011 2.16299 819 P 61 dxz Ryd( 3d) 0.00819 1.05484 820 P 61 dxz Ryd( 4d) 0.00019 2.26879 821 P 61 dyz Ryd( 3d) 0.00348 1.09439 822 P 61 dyz Ryd( 4d) 0.00022 2.27142 823 P 61 dx2y2 Ryd( 3d) 0.00418 0.96285 824 P 61 dx2y2 Ryd( 4d) 0.00015 2.19834 825 P 61 dz2 Ryd( 3d) 0.00674 0.91587 826 P 61 dz2 Ryd( 4d) 0.00008 2.14443 827 C 62 S Cor( 1S) 1.99870 -9.77937 828 C 62 S Val( 2S) 0.94596 -0.17142 829 C 62 S Ryd( 3S) 0.00237 1.58935 830 C 62 S Ryd( 4S) 0.00002 22.64803 831 C 62 px Val( 2p) 1.16830 -0.12926 832 C 62 px Ryd( 3p) 0.00674 1.15787 833 C 62 px Ryd( 4p) 0.00010 3.30368 834 C 62 py Val( 2p) 1.09938 -0.06149 835 C 62 py Ryd( 3p) 0.00322 1.19333 836 C 62 py Ryd( 4p) 0.00017 3.28441 837 C 62 pz Val( 2p) 1.10797 -0.12046 838 C 62 pz Ryd( 3p) 0.00511 0.82508 839 C 62 pz Ryd( 4p) 0.00004 3.10666 840 C 62 dxy Ryd( 3d) 0.00096 1.83375 841 C 62 dxy Ryd( 4d) 0.00043 3.60002 842 C 62 dxz Ryd( 3d) 0.00205 1.35617 843 C 62 dxz Ryd( 4d) 0.00019 3.43625 844 C 62 dyz Ryd( 3d) 0.00056 1.31678 845 C 62 dyz Ryd( 4d) 0.00029 3.45653 846 C 62 dx2y2 Ryd( 3d) 0.00118 1.95076 847 C 62 dx2y2 Ryd( 4d) 0.00047 3.50555 848 C 62 dz2 Ryd( 3d) 0.00106 1.46190 849 C 62 dz2 Ryd( 4d) 0.00017 3.44705 850 C 63 S Cor( 1S) 1.99882 -9.76669 851 C 63 S Val( 2S) 0.86600 -0.10887 852 C 63 S Ryd( 3S) 0.00213 1.26391 853 C 63 S Ryd( 4S) 0.00002 21.70216 854 C 63 px Val( 2p) 1.05830 -0.05570 855 C 63 px Ryd( 3p) 0.00410 1.10171 856 C 63 px Ryd( 4p) 0.00018 3.54751 857 C 63 py Val( 2p) 1.06832 -0.04441 858 C 63 py Ryd( 3p) 0.00677 1.28380 859 C 63 py Ryd( 4p) 0.00011 3.59922 860 C 63 pz Val( 2p) 0.98645 -0.08635 861 C 63 pz Ryd( 3p) 0.00463 0.74836 862 C 63 pz Ryd( 4p) 0.00005 3.11693 863 C 63 dxy Ryd( 3d) 0.00057 1.91164 864 C 63 dxy Ryd( 4d) 0.00066 3.57905 865 C 63 dxz Ryd( 3d) 0.00074 1.89592 866 C 63 dxz Ryd( 4d) 0.00027 3.34211 867 C 63 dyz Ryd( 3d) 0.00046 1.56795 868 C 63 dyz Ryd( 4d) 0.00029 3.39831 869 C 63 dx2y2 Ryd( 3d) 0.00054 1.99597 870 C 63 dx2y2 Ryd( 4d) 0.00065 3.60657 871 C 63 dz2 Ryd( 3d) 0.00064 1.58753 872 C 63 dz2 Ryd( 4d) 0.00014 3.31638 873 C 64 S Cor( 1S) 1.99895 -9.75400 874 C 64 S Val( 2S) 0.93547 -0.13799 875 C 64 S Ryd( 3S) 0.00170 1.50137 876 C 64 S Ryd( 4S) 0.00002 21.04334 877 C 64 px Val( 2p) 1.10646 -0.05250 878 C 64 px Ryd( 3p) 0.00400 1.06453 879 C 64 px Ryd( 4p) 0.00013 3.10521 880 C 64 py Val( 2p) 1.12056 -0.04014 881 C 64 py Ryd( 3p) 0.00423 1.34055 882 C 64 py Ryd( 4p) 0.00012 3.30207 883 C 64 pz Val( 2p) 1.03190 -0.09140 884 C 64 pz Ryd( 3p) 0.00156 0.69422 885 C 64 pz Ryd( 4p) 0.00009 2.86543 886 C 64 dxy Ryd( 3d) 0.00061 1.97893 887 C 64 dxy Ryd( 4d) 0.00052 3.51174 888 C 64 dxz Ryd( 3d) 0.00080 1.72902 889 C 64 dxz Ryd( 4d) 0.00010 3.21971 890 C 64 dyz Ryd( 3d) 0.00038 1.58101 891 C 64 dyz Ryd( 4d) 0.00019 3.11039 892 C 64 dx2y2 Ryd( 3d) 0.00066 2.13742 893 C 64 dx2y2 Ryd( 4d) 0.00021 3.52081 894 C 64 dz2 Ryd( 3d) 0.00086 1.66594 895 C 64 dz2 Ryd( 4d) 0.00007 3.18029 896 H 65 S Val( 1S) 0.79616 0.04738 897 H 65 S Ryd( 2S) 0.00308 0.52968 898 H 65 S Ryd( 3S) 0.00024 2.27036 899 H 65 px Ryd( 2p) 0.00020 2.58242 900 H 65 py Ryd( 2p) 0.00018 2.71801 901 H 65 pz Ryd( 2p) 0.00023 2.06026 902 C 66 S Cor( 1S) 1.99906 -9.76175 903 C 66 S Val( 2S) 0.94418 -0.14624 904 C 66 S Ryd( 3S) 0.00125 1.49046 905 C 66 S Ryd( 4S) 0.00002 20.51685 906 C 66 px Val( 2p) 1.12396 -0.05064 907 C 66 px Ryd( 3p) 0.00531 1.25117 908 C 66 px Ryd( 4p) 0.00009 2.88364 909 C 66 py Val( 2p) 1.06826 -0.03596 910 C 66 py Ryd( 3p) 0.00345 1.10299 911 C 66 py Ryd( 4p) 0.00013 3.08004 912 C 66 pz Val( 2p) 1.02058 -0.09126 913 C 66 pz Ryd( 3p) 0.00200 0.78424 914 C 66 pz Ryd( 4p) 0.00010 2.70388 915 C 66 dxy Ryd( 3d) 0.00060 2.12609 916 C 66 dxy Ryd( 4d) 0.00029 3.38339 917 C 66 dxz Ryd( 3d) 0.00078 1.65643 918 C 66 dxz Ryd( 4d) 0.00012 3.11051 919 C 66 dyz Ryd( 3d) 0.00040 1.64219 920 C 66 dyz Ryd( 4d) 0.00013 3.04067 921 C 66 dx2y2 Ryd( 3d) 0.00064 2.21048 922 C 66 dx2y2 Ryd( 4d) 0.00045 3.39012 923 C 66 dz2 Ryd( 3d) 0.00075 1.83359 924 C 66 dz2 Ryd( 4d) 0.00010 3.00824 925 H 67 S Val( 1S) 0.79802 0.04236 926 H 67 S Ryd( 2S) 0.00185 0.50165 927 H 67 S Ryd( 3S) 0.00020 2.21192 928 H 67 px Ryd( 2p) 0.00026 2.60068 929 H 67 py Ryd( 2p) 0.00008 2.53933 930 H 67 pz Ryd( 2p) 0.00024 2.05383 931 C 68 S Cor( 1S) 1.99895 -9.75473 932 C 68 S Val( 2S) 0.93437 -0.13838 933 C 68 S Ryd( 3S) 0.00167 1.46018 934 C 68 S Ryd( 4S) 0.00002 21.08695 935 C 68 px Val( 2p) 1.06877 -0.05386 936 C 68 px Ryd( 3p) 0.00268 0.98648 937 C 68 px Ryd( 4p) 0.00016 3.21868 938 C 68 py Val( 2p) 1.16113 -0.04117 939 C 68 py Ryd( 3p) 0.00584 1.38054 940 C 68 py Ryd( 4p) 0.00009 3.23366 941 C 68 pz Val( 2p) 1.02899 -0.09133 942 C 68 pz Ryd( 3p) 0.00142 0.69656 943 C 68 pz Ryd( 4p) 0.00008 2.87195 944 C 68 dxy Ryd( 3d) 0.00061 2.16178 945 C 68 dxy Ryd( 4d) 0.00028 3.53038 946 C 68 dxz Ryd( 3d) 0.00084 1.86365 947 C 68 dxz Ryd( 4d) 0.00016 3.27177 948 C 68 dyz Ryd( 3d) 0.00039 1.51096 949 C 68 dyz Ryd( 4d) 0.00013 3.07080 950 C 68 dx2y2 Ryd( 3d) 0.00063 1.91004 951 C 68 dx2y2 Ryd( 4d) 0.00046 3.49087 952 C 68 dz2 Ryd( 3d) 0.00082 1.63809 953 C 68 dz2 Ryd( 4d) 0.00007 3.19696 954 H 69 S Val( 1S) 0.79819 0.04530 955 H 69 S Ryd( 2S) 0.00300 0.53303 956 H 69 S Ryd( 3S) 0.00025 2.27083 957 H 69 px Ryd( 2p) 0.00012 2.46114 958 H 69 py Ryd( 2p) 0.00025 2.84561 959 H 69 pz Ryd( 2p) 0.00024 2.05580 960 C 70 S Cor( 1S) 1.99884 -9.77021 961 C 70 S Val( 2S) 0.86664 -0.11294 962 C 70 S Ryd( 3S) 0.00235 1.27165 963 C 70 S Ryd( 4S) 0.00002 21.75288 964 C 70 px Val( 2p) 1.04785 -0.05598 965 C 70 px Ryd( 3p) 0.00552 1.08873 966 C 70 px Ryd( 4p) 0.00012 3.52654 967 C 70 py Val( 2p) 1.07618 -0.05160 968 C 70 py Ryd( 3p) 0.00556 1.27031 969 C 70 py Ryd( 4p) 0.00014 3.57359 970 C 70 pz Val( 2p) 0.99700 -0.08792 971 C 70 pz Ryd( 3p) 0.00407 0.76558 972 C 70 pz Ryd( 4p) 0.00005 3.12872 973 C 70 dxy Ryd( 3d) 0.00050 1.96756 974 C 70 dxy Ryd( 4d) 0.00073 3.52275 975 C 70 dxz Ryd( 3d) 0.00083 1.86734 976 C 70 dxz Ryd( 4d) 0.00022 3.37344 977 C 70 dyz Ryd( 3d) 0.00040 1.62239 978 C 70 dyz Ryd( 4d) 0.00036 3.33705 979 C 70 dx2y2 Ryd( 3d) 0.00057 1.92538 980 C 70 dx2y2 Ryd( 4d) 0.00055 3.62478 981 C 70 dz2 Ryd( 3d) 0.00062 1.58541 982 C 70 dz2 Ryd( 4d) 0.00016 3.27303 983 C 71 S Cor( 1S) 1.99909 -9.76783 984 C 71 S Val( 2S) 0.95353 -0.17494 985 C 71 S Ryd( 3S) 0.00116 1.20203 986 C 71 S Ryd( 4S) 0.00001 23.24300 987 C 71 px Val( 2p) 1.16985 -0.07036 988 C 71 px Ryd( 3p) 0.00500 0.83262 989 C 71 px Ryd( 4p) 0.00015 3.35709 990 C 71 py Val( 2p) 1.04105 -0.06776 991 C 71 py Ryd( 3p) 0.00225 0.82327 992 C 71 py Ryd( 4p) 0.00019 3.43604 993 C 71 pz Val( 2p) 1.05263 -0.07629 994 C 71 pz Ryd( 3p) 0.00289 0.80112 995 C 71 pz Ryd( 4p) 0.00019 3.31441 996 C 71 dxy Ryd( 3d) 0.00032 2.11230 997 C 71 dxy Ryd( 4d) 0.00035 2.68477 998 C 71 dxz Ryd( 3d) 0.00067 2.13174 999 C 71 dxz Ryd( 4d) 0.00016 2.81161 1000 C 71 dyz Ryd( 3d) 0.00061 2.09057 1001 C 71 dyz Ryd( 4d) 0.00020 2.91623 1002 C 71 dx2y2 Ryd( 3d) 0.00141 2.22011 1003 C 71 dx2y2 Ryd( 4d) 0.00014 3.11726 1004 C 71 dz2 Ryd( 3d) 0.00065 2.10447 1005 C 71 dz2 Ryd( 4d) 0.00029 2.88288 1006 H 72 S Val( 1S) 0.77568 0.07169 1007 H 72 S Ryd( 2S) 0.00758 0.73752 1008 H 72 S Ryd( 3S) 0.00021 2.58774 1009 H 72 px Ryd( 2p) 0.00024 2.95075 1010 H 72 py Ryd( 2p) 0.00017 2.38750 1011 H 72 pz Ryd( 2p) 0.00019 2.29781 1012 C 73 S Cor( 1S) 1.99925 -9.74571 1013 C 73 S Val( 2S) 1.08492 -0.21318 1014 C 73 S Ryd( 3S) 0.00063 1.08400 1015 C 73 S Ryd( 4S) 0.00001 23.24361 1016 C 73 px Val( 2p) 1.14790 -0.06762 1017 C 73 px Ryd( 3p) 0.00139 0.61784 1018 C 73 px Ryd( 4p) 0.00009 3.15862 1019 C 73 py Val( 2p) 1.18308 -0.06812 1020 C 73 py Ryd( 3p) 0.00248 0.63945 1021 C 73 py Ryd( 4p) 0.00003 3.26585 1022 C 73 pz Val( 2p) 1.13647 -0.06691 1023 C 73 pz Ryd( 3p) 0.00197 0.64507 1024 C 73 pz Ryd( 4p) 0.00009 3.09324 1025 C 73 dxy Ryd( 3d) 0.00052 1.51118 1026 C 73 dxy Ryd( 4d) 0.00005 2.94776 1027 C 73 dxz Ryd( 3d) 0.00094 1.63023 1028 C 73 dxz Ryd( 4d) 0.00008 3.09927 1029 C 73 dyz Ryd( 3d) 0.00097 1.63202 1030 C 73 dyz Ryd( 4d) 0.00007 3.15436 1031 C 73 dx2y2 Ryd( 3d) 0.00116 1.69195 1032 C 73 dx2y2 Ryd( 4d) 0.00008 3.24707 1033 C 73 dz2 Ryd( 3d) 0.00094 1.62445 1034 C 73 dz2 Ryd( 4d) 0.00007 3.14594 1035 H 74 S Val( 1S) 0.80959 0.03770 1036 H 74 S Ryd( 2S) 0.00175 0.61983 1037 H 74 S Ryd( 3S) 0.00020 2.04708 1038 H 74 px Ryd( 2p) 0.00025 2.77712 1039 H 74 py Ryd( 2p) 0.00012 1.98392 1040 H 74 pz Ryd( 2p) 0.00018 2.05846 1041 H 75 S Val( 1S) 0.80270 0.04126 1042 H 75 S Ryd( 2S) 0.00172 0.53725 1043 H 75 S Ryd( 3S) 0.00016 2.16591 1044 H 75 px Ryd( 2p) 0.00011 2.04048 1045 H 75 py Ryd( 2p) 0.00024 2.76956 1046 H 75 pz Ryd( 2p) 0.00018 2.07617 1047 H 76 S Val( 1S) 0.78677 0.06245 1048 H 76 S Ryd( 2S) 0.00237 0.68795 1049 H 76 S Ryd( 3S) 0.00017 2.37064 1050 H 76 px Ryd( 2p) 0.00013 2.05420 1051 H 76 py Ryd( 2p) 0.00014 2.21835 1052 H 76 pz Ryd( 2p) 0.00018 2.67152 1053 C 77 S Cor( 1S) 1.99927 -9.75087 1054 C 77 S Val( 2S) 1.08524 -0.21939 1055 C 77 S Ryd( 3S) 0.00043 1.03596 1056 C 77 S Ryd( 4S) 0.00001 23.19618 1057 C 77 px Val( 2p) 1.19398 -0.07220 1058 C 77 px Ryd( 3p) 0.00185 0.59830 1059 C 77 px Ryd( 4p) 0.00003 3.17610 1060 C 77 py Val( 2p) 1.15739 -0.07244 1061 C 77 py Ryd( 3p) 0.00215 0.62711 1062 C 77 py Ryd( 4p) 0.00004 3.23669 1063 C 77 pz Val( 2p) 1.10961 -0.07106 1064 C 77 pz Ryd( 3p) 0.00171 0.54760 1065 C 77 pz Ryd( 4p) 0.00007 3.17793 1066 C 77 dxy Ryd( 3d) 0.00051 1.48590 1067 C 77 dxy Ryd( 4d) 0.00003 2.93296 1068 C 77 dxz Ryd( 3d) 0.00078 1.59889 1069 C 77 dxz Ryd( 4d) 0.00010 3.10167 1070 C 77 dyz Ryd( 3d) 0.00116 1.62309 1071 C 77 dyz Ryd( 4d) 0.00004 3.12866 1072 C 77 dx2y2 Ryd( 3d) 0.00128 1.65328 1073 C 77 dx2y2 Ryd( 4d) 0.00004 3.22965 1074 C 77 dz2 Ryd( 3d) 0.00078 1.58653 1075 C 77 dz2 Ryd( 4d) 0.00011 3.06945 1076 H 78 S Val( 1S) 0.79834 0.04335 1077 H 78 S Ryd( 2S) 0.00140 0.48944 1078 H 78 S Ryd( 3S) 0.00015 2.13510 1079 H 78 px Ryd( 2p) 0.00018 2.21247 1080 H 78 py Ryd( 2p) 0.00015 2.10126 1081 H 78 pz Ryd( 2p) 0.00020 2.46670 1082 H 79 S Val( 1S) 0.80277 0.03692 1083 H 79 S Ryd( 2S) 0.00184 0.56036 1084 H 79 S Ryd( 3S) 0.00013 2.12245 1085 H 79 px Ryd( 2p) 0.00012 2.00362 1086 H 79 py Ryd( 2p) 0.00024 2.71344 1087 H 79 pz Ryd( 2p) 0.00014 2.08770 1088 H 80 S Val( 1S) 0.80995 0.03428 1089 H 80 S Ryd( 2S) 0.00158 0.67122 1090 H 80 S Ryd( 3S) 0.00018 1.98463 1091 H 80 px Ryd( 2p) 0.00022 2.64894 1092 H 80 py Ryd( 2p) 0.00014 1.98556 1093 H 80 pz Ryd( 2p) 0.00017 2.12954 1094 C 81 S Cor( 1S) 1.99910 -9.77504 1095 C 81 S Val( 2S) 0.95613 -0.18388 1096 C 81 S Ryd( 3S) 0.00102 1.17747 1097 C 81 S Ryd( 4S) 0.00001 23.24448 1098 C 81 px Val( 2p) 1.12006 -0.07732 1099 C 81 px Ryd( 3p) 0.00339 0.78996 1100 C 81 px Ryd( 4p) 0.00014 3.35261 1101 C 81 py Val( 2p) 1.06084 -0.07810 1102 C 81 py Ryd( 3p) 0.00349 0.83344 1103 C 81 py Ryd( 4p) 0.00018 3.37530 1104 C 81 pz Val( 2p) 1.09357 -0.08244 1105 C 81 pz Ryd( 3p) 0.00235 0.80907 1106 C 81 pz Ryd( 4p) 0.00020 3.27980 1107 C 81 dxy Ryd( 3d) 0.00116 2.12955 1108 C 81 dxy Ryd( 4d) 0.00012 3.11791 1109 C 81 dxz Ryd( 3d) 0.00105 2.11753 1110 C 81 dxz Ryd( 4d) 0.00012 3.01797 1111 C 81 dyz Ryd( 3d) 0.00077 2.07102 1112 C 81 dyz Ryd( 4d) 0.00020 2.93401 1113 C 81 dx2y2 Ryd( 3d) 0.00026 2.07247 1114 C 81 dx2y2 Ryd( 4d) 0.00043 2.70768 1115 C 81 dz2 Ryd( 3d) 0.00044 2.03802 1116 C 81 dz2 Ryd( 4d) 0.00029 2.73285 1117 H 82 S Val( 1S) 0.77381 0.06443 1118 H 82 S Ryd( 2S) 0.00431 0.79104 1119 H 82 S Ryd( 3S) 0.00025 2.64886 1120 H 82 px Ryd( 2p) 0.00019 2.70959 1121 H 82 py Ryd( 2p) 0.00022 2.42313 1122 H 82 pz Ryd( 2p) 0.00020 2.47578 1123 C 83 S Cor( 1S) 1.99927 -9.75618 1124 C 83 S Val( 2S) 1.08309 -0.22340 1125 C 83 S Ryd( 3S) 0.00051 1.04430 1126 C 83 S Ryd( 4S) 0.00001 23.21193 1127 C 83 px Val( 2p) 1.17004 -0.07652 1128 C 83 px Ryd( 3p) 0.00192 0.62490 1129 C 83 px Ryd( 4p) 0.00004 3.18932 1130 C 83 py Val( 2p) 1.13279 -0.07820 1131 C 83 py Ryd( 3p) 0.00179 0.58223 1132 C 83 py Ryd( 4p) 0.00006 3.21724 1133 C 83 pz Val( 2p) 1.16486 -0.07747 1134 C 83 pz Ryd( 3p) 0.00211 0.62218 1135 C 83 pz Ryd( 4p) 0.00004 3.20648 1136 C 83 dxy Ryd( 3d) 0.00135 1.67664 1137 C 83 dxy Ryd( 4d) 0.00007 3.26704 1138 C 83 dxz Ryd( 3d) 0.00118 1.63845 1139 C 83 dxz Ryd( 4d) 0.00008 3.20110 1140 C 83 dyz Ryd( 3d) 0.00125 1.59910 1141 C 83 dyz Ryd( 4d) 0.00003 3.17735 1142 C 83 dx2y2 Ryd( 3d) 0.00030 1.45265 1143 C 83 dx2y2 Ryd( 4d) 0.00007 2.90834 1144 C 83 dz2 Ryd( 3d) 0.00055 1.52290 1145 C 83 dz2 Ryd( 4d) 0.00008 3.03175 1146 H 84 S Val( 1S) 0.79911 0.04200 1147 H 84 S Ryd( 2S) 0.00223 0.82802 1148 H 84 S Ryd( 3S) 0.00021 2.13294 1149 H 84 px Ryd( 2p) 0.00017 2.15729 1150 H 84 py Ryd( 2p) 0.00014 2.18379 1151 H 84 pz Ryd( 2p) 0.00021 2.55496 1152 H 85 S Val( 1S) 0.80210 0.03139 1153 H 85 S Ryd( 2S) 0.00184 0.57677 1154 H 85 S Ryd( 3S) 0.00013 2.12605 1155 H 85 px Ryd( 2p) 0.00014 2.30430 1156 H 85 py Ryd( 2p) 0.00022 2.44086 1157 H 85 pz Ryd( 2p) 0.00014 2.08056 1158 H 86 S Val( 1S) 0.80749 0.03067 1159 H 86 S Ryd( 2S) 0.00152 0.71046 1160 H 86 S Ryd( 3S) 0.00018 1.96777 1161 H 86 px Ryd( 2p) 0.00020 2.38779 1162 H 86 py Ryd( 2p) 0.00017 2.20427 1163 H 86 pz Ryd( 2p) 0.00015 2.21044 1164 C 87 S Cor( 1S) 1.99928 -9.75539 1165 C 87 S Val( 2S) 1.08551 -0.22232 1166 C 87 S Ryd( 3S) 0.00070 1.05813 1167 C 87 S Ryd( 4S) 0.00001 23.18777 1168 C 87 px Val( 2p) 1.17469 -0.07872 1169 C 87 px Ryd( 3p) 0.00169 0.62529 1170 C 87 px Ryd( 4p) 0.00003 3.20171 1171 C 87 py Val( 2p) 1.17507 -0.07600 1172 C 87 py Ryd( 3p) 0.00241 0.60989 1173 C 87 py Ryd( 4p) 0.00003 3.22903 1174 C 87 pz Val( 2p) 1.11117 -0.07346 1175 C 87 pz Ryd( 3p) 0.00142 0.56232 1176 C 87 pz Ryd( 4p) 0.00008 3.16189 1177 C 87 dxy Ryd( 3d) 0.00141 1.65560 1178 C 87 dxy Ryd( 4d) 0.00004 3.23745 1179 C 87 dxz Ryd( 3d) 0.00122 1.65962 1180 C 87 dxz Ryd( 4d) 0.00004 3.19154 1181 C 87 dyz Ryd( 3d) 0.00105 1.63228 1182 C 87 dyz Ryd( 4d) 0.00007 3.13899 1183 C 87 dx2y2 Ryd( 3d) 0.00033 1.47381 1184 C 87 dx2y2 Ryd( 4d) 0.00005 2.90139 1185 C 87 dz2 Ryd( 3d) 0.00055 1.52215 1186 C 87 dz2 Ryd( 4d) 0.00012 2.94549 1187 H 88 S Val( 1S) 0.80441 0.03368 1188 H 88 S Ryd( 2S) 0.00171 0.62825 1189 H 88 S Ryd( 3S) 0.00018 1.99697 1190 H 88 px Ryd( 2p) 0.00017 2.34530 1191 H 88 py Ryd( 2p) 0.00013 2.10435 1192 H 88 pz Ryd( 2p) 0.00022 2.32712 1193 H 89 S Val( 1S) 0.80379 0.03141 1194 H 89 S Ryd( 2S) 0.00192 0.53434 1195 H 89 S Ryd( 3S) 0.00015 2.16794 1196 H 89 px Ryd( 2p) 0.00017 2.30590 1197 H 89 py Ryd( 2p) 0.00022 2.40206 1198 H 89 pz Ryd( 2p) 0.00012 2.09903 1199 H 90 S Val( 1S) 0.79394 0.04959 1200 H 90 S Ryd( 2S) 0.00108 0.92643 1201 H 90 S Ryd( 3S) 0.00026 1.85511 1202 H 90 px Ryd( 2p) 0.00018 2.17337 1203 H 90 py Ryd( 2p) 0.00018 2.34850 1204 H 90 pz Ryd( 2p) 0.00018 2.23170 1205 C 91 S Cor( 1S) 1.99868 -9.78396 1206 C 91 S Val( 2S) 0.94934 -0.17277 1207 C 91 S Ryd( 3S) 0.00270 1.62842 1208 C 91 S Ryd( 4S) 0.00002 22.58755 1209 C 91 px Val( 2p) 1.09556 -0.09973 1210 C 91 px Ryd( 3p) 0.00445 0.87805 1211 C 91 px Ryd( 4p) 0.00008 3.14505 1212 C 91 py Val( 2p) 1.11280 -0.08463 1213 C 91 py Ryd( 3p) 0.00397 1.09101 1214 C 91 py Ryd( 4p) 0.00011 3.31006 1215 C 91 pz Val( 2p) 1.16039 -0.13006 1216 C 91 pz Ryd( 3p) 0.00618 1.10802 1217 C 91 pz Ryd( 4p) 0.00008 3.31024 1218 C 91 dxy Ryd( 3d) 0.00081 1.84612 1219 C 91 dxy Ryd( 4d) 0.00030 3.42716 1220 C 91 dxz Ryd( 3d) 0.00135 1.55839 1221 C 91 dxz Ryd( 4d) 0.00022 3.54999 1222 C 91 dyz Ryd( 3d) 0.00167 1.60429 1223 C 91 dyz Ryd( 4d) 0.00040 3.52625 1224 C 91 dx2y2 Ryd( 3d) 0.00062 1.55330 1225 C 91 dx2y2 Ryd( 4d) 0.00026 3.49241 1226 C 91 dz2 Ryd( 3d) 0.00142 1.43909 1227 C 91 dz2 Ryd( 4d) 0.00039 3.44239 1228 C 92 S Cor( 1S) 1.99882 -9.76982 1229 C 92 S Val( 2S) 0.86735 -0.11233 1230 C 92 S Ryd( 3S) 0.00224 1.26023 1231 C 92 S Ryd( 4S) 0.00002 21.67670 1232 C 92 px Val( 2p) 1.01382 -0.07196 1233 C 92 px Ryd( 3p) 0.00516 0.92797 1234 C 92 px Ryd( 4p) 0.00005 3.28050 1235 C 92 py Val( 2p) 1.05987 -0.05651 1236 C 92 py Ryd( 3p) 0.00491 1.18833 1237 C 92 py Ryd( 4p) 0.00015 3.53949 1238 C 92 pz Val( 2p) 1.03712 -0.05949 1239 C 92 pz Ryd( 3p) 0.00524 1.02486 1240 C 92 pz Ryd( 4p) 0.00011 3.45896 1241 C 92 dxy Ryd( 3d) 0.00055 1.71501 1242 C 92 dxy Ryd( 4d) 0.00032 3.47063 1243 C 92 dxz Ryd( 3d) 0.00075 1.80835 1244 C 92 dxz Ryd( 4d) 0.00029 3.46455 1245 C 92 dyz Ryd( 3d) 0.00064 2.11301 1246 C 92 dyz Ryd( 4d) 0.00059 3.46685 1247 C 92 dx2y2 Ryd( 3d) 0.00054 1.73683 1248 C 92 dx2y2 Ryd( 4d) 0.00042 3.39261 1249 C 92 dz2 Ryd( 3d) 0.00048 1.64988 1250 C 92 dz2 Ryd( 4d) 0.00036 3.33941 1251 C 93 S Cor( 1S) 1.99896 -9.75350 1252 C 93 S Val( 2S) 0.93490 -0.13751 1253 C 93 S Ryd( 3S) 0.00169 1.46134 1254 C 93 S Ryd( 4S) 0.00002 21.04770 1255 C 93 px Val( 2p) 1.04976 -0.07319 1256 C 93 px Ryd( 3p) 0.00190 0.91316 1257 C 93 px Ryd( 4p) 0.00010 3.04927 1258 C 93 py Val( 2p) 1.14866 -0.04851 1259 C 93 py Ryd( 3p) 0.00535 1.23497 1260 C 93 py Ryd( 4p) 0.00008 3.14068 1261 C 93 pz Val( 2p) 1.05799 -0.05995 1262 C 93 pz Ryd( 3p) 0.00231 0.93187 1263 C 93 pz Ryd( 4p) 0.00014 3.15370 1264 C 93 dxy Ryd( 3d) 0.00070 1.75514 1265 C 93 dxy Ryd( 4d) 0.00016 3.30621 1266 C 93 dxz Ryd( 3d) 0.00096 2.18484 1267 C 93 dxz Ryd( 4d) 0.00024 3.40469 1268 C 93 dyz Ryd( 3d) 0.00064 1.88481 1269 C 93 dyz Ryd( 4d) 0.00020 3.40077 1270 C 93 dx2y2 Ryd( 3d) 0.00056 1.60547 1271 C 93 dx2y2 Ryd( 4d) 0.00025 3.24966 1272 C 93 dz2 Ryd( 3d) 0.00047 1.66360 1273 C 93 dz2 Ryd( 4d) 0.00024 3.25976 1274 H 94 S Val( 1S) 0.79704 0.04777 1275 H 94 S Ryd( 2S) 0.00306 0.54051 1276 H 94 S Ryd( 3S) 0.00024 2.27881 1277 H 94 px Ryd( 2p) 0.00020 2.24690 1278 H 94 py Ryd( 2p) 0.00026 2.75014 1279 H 94 pz Ryd( 2p) 0.00014 2.37903 1280 C 95 S Cor( 1S) 1.99905 -9.76028 1281 C 95 S Val( 2S) 0.94338 -0.14445 1282 C 95 S Ryd( 3S) 0.00126 1.53691 1283 C 95 S Ryd( 4S) 0.00002 20.41777 1284 C 95 px Val( 2p) 1.03398 -0.07228 1285 C 95 px Ryd( 3p) 0.00245 0.88124 1286 C 95 px Ryd( 4p) 0.00012 2.82775 1287 C 95 py Val( 2p) 1.07899 -0.04476 1288 C 95 py Ryd( 3p) 0.00378 1.11351 1289 C 95 py Ryd( 4p) 0.00012 2.98122 1290 C 95 pz Val( 2p) 1.10176 -0.05887 1291 C 95 pz Ryd( 3p) 0.00458 1.15993 1292 C 95 pz Ryd( 4p) 0.00010 2.85079 1293 C 95 dxy Ryd( 3d) 0.00065 2.11639 1294 C 95 dxy Ryd( 4d) 0.00033 3.18143 1295 C 95 dxz Ryd( 3d) 0.00090 1.94311 1296 C 95 dxz Ryd( 4d) 0.00012 3.23200 1297 C 95 dyz Ryd( 3d) 0.00065 1.85501 1298 C 95 dyz Ryd( 4d) 0.00028 3.30752 1299 C 95 dx2y2 Ryd( 3d) 0.00055 1.87842 1300 C 95 dx2y2 Ryd( 4d) 0.00015 3.16772 1301 C 95 dz2 Ryd( 3d) 0.00043 1.70669 1302 C 95 dz2 Ryd( 4d) 0.00021 3.04180 1303 H 96 S Val( 1S) 0.79758 0.04297 1304 H 96 S Ryd( 2S) 0.00186 0.50633 1305 H 96 S Ryd( 3S) 0.00020 2.21381 1306 H 96 px Ryd( 2p) 0.00018 2.20674 1307 H 96 py Ryd( 2p) 0.00014 2.50679 1308 H 96 pz Ryd( 2p) 0.00025 2.48633 1309 C 97 S Cor( 1S) 1.99895 -9.75361 1310 C 97 S Val( 2S) 0.93471 -0.13767 1311 C 97 S Ryd( 3S) 0.00170 1.50233 1312 C 97 S Ryd( 4S) 0.00002 21.03825 1313 C 97 px Val( 2p) 1.08360 -0.07523 1314 C 97 px Ryd( 3p) 0.00328 0.92629 1315 C 97 px Ryd( 4p) 0.00007 2.94806 1316 C 97 py Val( 2p) 1.08293 -0.04797 1317 C 97 py Ryd( 3p) 0.00292 1.18991 1318 C 97 py Ryd( 4p) 0.00013 3.29377 1319 C 97 pz Val( 2p) 1.09322 -0.06073 1320 C 97 pz Ryd( 3p) 0.00351 0.98151 1321 C 97 pz Ryd( 4p) 0.00012 3.09039 1322 C 97 dxy Ryd( 3d) 0.00068 1.77732 1323 C 97 dxy Ryd( 4d) 0.00018 3.34180 1324 C 97 dxz Ryd( 3d) 0.00095 1.70508 1325 C 97 dxz Ryd( 4d) 0.00019 3.37011 1326 C 97 dyz Ryd( 3d) 0.00064 2.01053 1327 C 97 dyz Ryd( 4d) 0.00041 3.39548 1328 C 97 dx2y2 Ryd( 3d) 0.00058 1.90128 1329 C 97 dx2y2 Ryd( 4d) 0.00020 3.27102 1330 C 97 dz2 Ryd( 3d) 0.00048 1.69482 1331 C 97 dz2 Ryd( 4d) 0.00012 3.21971 1332 H 98 S Val( 1S) 0.79631 0.04776 1333 H 98 S Ryd( 2S) 0.00298 0.53589 1334 H 98 S Ryd( 3S) 0.00025 2.27556 1335 H 98 px Ryd( 2p) 0.00027 2.34520 1336 H 98 py Ryd( 2p) 0.00014 2.54027 1337 H 98 pz Ryd( 2p) 0.00020 2.48782 1338 C 99 S Cor( 1S) 1.99882 -9.76921 1339 C 99 S Val( 2S) 0.86544 -0.11105 1340 C 99 S Ryd( 3S) 0.00216 1.25267 1341 C 99 S Ryd( 4S) 0.00002 21.78619 1342 C 99 px Val( 2p) 1.02069 -0.07813 1343 C 99 px Ryd( 3p) 0.00452 0.91174 1344 C 99 px Ryd( 4p) 0.00008 3.27307 1345 C 99 py Val( 2p) 1.05354 -0.04971 1346 C 99 py Ryd( 3p) 0.00583 1.19910 1347 C 99 py Ryd( 4p) 0.00009 3.54086 1348 C 99 pz Val( 2p) 1.04357 -0.06305 1349 C 99 pz Ryd( 3p) 0.00476 1.02739 1350 C 99 pz Ryd( 4p) 0.00014 3.46637 1351 C 99 dxy Ryd( 3d) 0.00062 1.66001 1352 C 99 dxy Ryd( 4d) 0.00034 3.48006 1353 C 99 dxz Ryd( 3d) 0.00085 2.00355 1354 C 99 dxz Ryd( 4d) 0.00039 3.36993 1355 C 99 dyz Ryd( 3d) 0.00066 1.93303 1356 C 99 dyz Ryd( 4d) 0.00044 3.61159 1357 C 99 dx2y2 Ryd( 3d) 0.00046 1.64064 1358 C 99 dx2y2 Ryd( 4d) 0.00041 3.45395 1359 C 99 dz2 Ryd( 3d) 0.00039 1.68125 1360 C 99 dz2 Ryd( 4d) 0.00043 3.35969 1361 C 100 S Cor( 1S) 1.99910 -9.76971 1362 C 100 S Val( 2S) 0.95744 -0.17738 1363 C 100 S Ryd( 3S) 0.00099 1.18171 1364 C 100 S Ryd( 4S) 0.00001 23.24371 1365 C 100 px Val( 2p) 1.05022 -0.07050 1366 C 100 px Ryd( 3p) 0.00200 0.78652 1367 C 100 px Ryd( 4p) 0.00015 3.32949 1368 C 100 py Val( 2p) 1.09034 -0.07144 1369 C 100 py Ryd( 3p) 0.00454 0.88293 1370 C 100 py Ryd( 4p) 0.00015 3.32908 1371 C 100 pz Val( 2p) 1.11921 -0.06939 1372 C 100 pz Ryd( 3p) 0.00334 0.79520 1373 C 100 pz Ryd( 4p) 0.00015 3.34629 1374 C 100 dxy Ryd( 3d) 0.00074 2.06913 1375 C 100 dxy Ryd( 4d) 0.00025 3.00060 1376 C 100 dxz Ryd( 3d) 0.00102 2.10962 1377 C 100 dxz Ryd( 4d) 0.00011 3.23842 1378 C 100 dyz Ryd( 3d) 0.00120 2.12697 1379 C 100 dyz Ryd( 4d) 0.00012 3.02141 1380 C 100 dx2y2 Ryd( 3d) 0.00052 2.03376 1381 C 100 dx2y2 Ryd( 4d) 0.00027 2.81894 1382 C 100 dz2 Ryd( 3d) 0.00032 2.02967 1383 C 100 dz2 Ryd( 4d) 0.00024 2.64523 1384 H 101 S Val( 1S) 0.77041 0.07923 1385 H 101 S Ryd( 2S) 0.00629 0.73893 1386 H 101 S Ryd( 3S) 0.00018 2.65620 1387 H 101 px Ryd( 2p) 0.00018 2.40998 1388 H 101 py Ryd( 2p) 0.00020 2.56517 1389 H 101 pz Ryd( 2p) 0.00019 2.68130 1390 C 102 S Cor( 1S) 1.99926 -9.75108 1391 C 102 S Val( 2S) 1.08423 -0.21781 1392 C 102 S Ryd( 3S) 0.00058 1.09151 1393 C 102 S Ryd( 4S) 0.00001 23.18864 1394 C 102 px Val( 2p) 1.18211 -0.06852 1395 C 102 px Ryd( 3p) 0.00227 0.66112 1396 C 102 px Ryd( 4p) 0.00003 3.23151 1397 C 102 py Val( 2p) 1.10293 -0.07245 1398 C 102 py Ryd( 3p) 0.00117 0.56767 1399 C 102 py Ryd( 4p) 0.00008 3.16322 1400 C 102 pz Val( 2p) 1.17622 -0.07240 1401 C 102 pz Ryd( 3p) 0.00179 0.63115 1402 C 102 pz Ryd( 4p) 0.00003 3.20394 1403 C 102 dxy Ryd( 3d) 0.00095 1.56732 1404 C 102 dxy Ryd( 4d) 0.00006 3.12282 1405 C 102 dxz Ryd( 3d) 0.00132 1.65822 1406 C 102 dxz Ryd( 4d) 0.00006 3.28883 1407 C 102 dyz Ryd( 3d) 0.00132 1.62592 1408 C 102 dyz Ryd( 4d) 0.00005 3.24898 1409 C 102 dx2y2 Ryd( 3d) 0.00087 1.54914 1410 C 102 dx2y2 Ryd( 4d) 0.00005 3.11708 1411 C 102 dz2 Ryd( 3d) 0.00036 1.45084 1412 C 102 dz2 Ryd( 4d) 0.00006 2.95782 1413 H 103 S Val( 1S) 0.80162 0.04826 1414 H 103 S Ryd( 2S) 0.00209 0.88379 1415 H 103 S Ryd( 3S) 0.00023 2.02339 1416 H 103 px Ryd( 2p) 0.00019 2.48354 1417 H 103 py Ryd( 2p) 0.00015 2.12263 1418 H 103 pz Ryd( 2p) 0.00017 2.27151 1419 H 104 S Val( 1S) 0.80365 0.03877 1420 H 104 S Ryd( 2S) 0.00183 0.68408 1421 H 104 S Ryd( 3S) 0.00015 2.04745 1422 H 104 px Ryd( 2p) 0.00015 2.35730 1423 H 104 py Ryd( 2p) 0.00017 2.23870 1424 H 104 pz Ryd( 2p) 0.00017 2.26493 1425 H 105 S Val( 1S) 0.80903 0.03424 1426 H 105 S Ryd( 2S) 0.00158 0.67160 1427 H 105 S Ryd( 3S) 0.00017 2.01282 1428 H 105 px Ryd( 2p) 0.00014 2.03074 1429 H 105 py Ryd( 2p) 0.00021 2.41853 1430 H 105 pz Ryd( 2p) 0.00017 2.37173 1431 C 106 S Cor( 1S) 1.99926 -9.74523 1432 C 106 S Val( 2S) 1.08518 -0.21286 1433 C 106 S Ryd( 3S) 0.00063 1.11690 1434 C 106 S Ryd( 4S) 0.00001 23.19843 1435 C 106 px Val( 2p) 1.11031 -0.06926 1436 C 106 px Ryd( 3p) 0.00166 0.67648 1437 C 106 px Ryd( 4p) 0.00005 3.14334 1438 C 106 py Val( 2p) 1.19868 -0.06439 1439 C 106 py Ryd( 3p) 0.00244 0.73353 1440 C 106 py Ryd( 4p) 0.00008 3.11250 1441 C 106 pz Val( 2p) 1.15617 -0.06551 1442 C 106 pz Ryd( 3p) 0.00149 0.69975 1443 C 106 pz Ryd( 4p) 0.00009 3.11269 1444 C 106 dxy Ryd( 3d) 0.00112 1.64539 1445 C 106 dxy Ryd( 4d) 0.00006 3.17431 1446 C 106 dxz Ryd( 3d) 0.00130 1.71618 1447 C 106 dxz Ryd( 4d) 0.00006 3.24565 1448 C 106 dyz Ryd( 3d) 0.00117 1.68599 1449 C 106 dyz Ryd( 4d) 0.00007 3.20430 1450 C 106 dx2y2 Ryd( 3d) 0.00067 1.56799 1451 C 106 dx2y2 Ryd( 4d) 0.00004 3.02023 1452 C 106 dz2 Ryd( 3d) 0.00032 1.50864 1453 C 106 dz2 Ryd( 4d) 0.00008 2.90363 1454 H 107 S Val( 1S) 0.80499 0.04306 1455 H 107 S Ryd( 2S) 0.00276 0.54520 1456 H 107 S Ryd( 3S) 0.00028 2.32237 1457 H 107 px Ryd( 2p) 0.00021 2.50853 1458 H 107 py Ryd( 2p) 0.00015 2.23497 1459 H 107 pz Ryd( 2p) 0.00013 2.25663 1460 H 108 S Val( 1S) 0.78328 0.06276 1461 H 108 S Ryd( 2S) 0.00287 0.62744 1462 H 108 S Ryd( 3S) 0.00023 2.34735 1463 H 108 px Ryd( 2p) 0.00022 2.26704 1464 H 108 py Ryd( 2p) 0.00017 2.54652 1465 H 108 pz Ryd( 2p) 0.00015 2.18591 1466 H 109 S Val( 1S) 0.81180 0.03933 1467 H 109 S Ryd( 2S) 0.00160 0.64863 1468 H 109 S Ryd( 3S) 0.00020 2.04570 1469 H 109 px Ryd( 2p) 0.00019 2.10761 1470 H 109 py Ryd( 2p) 0.00020 2.25360 1471 H 109 pz Ryd( 2p) 0.00025 2.50528 1472 C 110 S Cor( 1S) 1.99909 -9.77104 1473 C 110 S Val( 2S) 0.95325 -0.17701 1474 C 110 S Ryd( 3S) 0.00094 1.21302 1475 C 110 S Ryd( 4S) 0.00001 23.26953 1476 C 110 px Val( 2p) 1.08704 -0.07652 1477 C 110 px Ryd( 3p) 0.00342 0.81251 1478 C 110 px Ryd( 4p) 0.00020 3.36105 1479 C 110 py Val( 2p) 1.06562 -0.07010 1480 C 110 py Ryd( 3p) 0.00195 0.79222 1481 C 110 py Ryd( 4p) 0.00016 3.45963 1482 C 110 pz Val( 2p) 1.11888 -0.07683 1483 C 110 pz Ryd( 3p) 0.00434 0.87856 1484 C 110 pz Ryd( 4p) 0.00016 3.37739 1485 C 110 dxy Ryd( 3d) 0.00065 2.02715 1486 C 110 dxy Ryd( 4d) 0.00029 2.84095 1487 C 110 dxz Ryd( 3d) 0.00085 2.04254 1488 C 110 dxz Ryd( 4d) 0.00031 2.87697 1489 C 110 dyz Ryd( 3d) 0.00065 2.07399 1490 C 110 dyz Ryd( 4d) 0.00025 3.04986 1491 C 110 dx2y2 Ryd( 3d) 0.00100 2.05258 1492 C 110 dx2y2 Ryd( 4d) 0.00010 3.19667 1493 C 110 dz2 Ryd( 3d) 0.00071 2.04003 1494 C 110 dz2 Ryd( 4d) 0.00017 2.93630 1495 H 111 S Val( 1S) 0.77339 0.07352 1496 H 111 S Ryd( 2S) 0.00713 0.89778 1497 H 111 S Ryd( 3S) 0.00028 2.77889 1498 H 111 px Ryd( 2p) 0.00021 2.53418 1499 H 111 py Ryd( 2p) 0.00015 2.54811 1500 H 111 pz Ryd( 2p) 0.00022 2.64290 1501 C 112 S Cor( 1S) 1.99926 -9.74644 1502 C 112 S Val( 2S) 1.08366 -0.21375 1503 C 112 S Ryd( 3S) 0.00063 1.10789 1504 C 112 S Ryd( 4S) 0.00001 23.22981 1505 C 112 px Val( 2p) 1.06686 -0.06960 1506 C 112 px Ryd( 3p) 0.00122 0.56854 1507 C 112 px Ryd( 4p) 0.00012 3.13889 1508 C 112 py Val( 2p) 1.20222 -0.06884 1509 C 112 py Ryd( 3p) 0.00240 0.67306 1510 C 112 py Ryd( 4p) 0.00003 3.25018 1511 C 112 pz Val( 2p) 1.20012 -0.06796 1512 C 112 pz Ryd( 3p) 0.00240 0.68067 1513 C 112 pz Ryd( 4p) 0.00006 3.19392 1514 C 112 dxy Ryd( 3d) 0.00042 1.54202 1515 C 112 dxy Ryd( 4d) 0.00014 2.99349 1516 C 112 dxz Ryd( 3d) 0.00077 1.60533 1517 C 112 dxz Ryd( 4d) 0.00006 3.11637 1518 C 112 dyz Ryd( 3d) 0.00117 1.61077 1519 C 112 dyz Ryd( 4d) 0.00004 3.16003 1520 C 112 dx2y2 Ryd( 3d) 0.00120 1.69993 1521 C 112 dx2y2 Ryd( 4d) 0.00004 3.24603 1522 C 112 dz2 Ryd( 3d) 0.00095 1.60727 1523 C 112 dz2 Ryd( 4d) 0.00006 3.12162 1524 H 113 S Val( 1S) 0.80827 0.03749 1525 H 113 S Ryd( 2S) 0.00166 0.63154 1526 H 113 S Ryd( 3S) 0.00021 2.04766 1527 H 113 px Ryd( 2p) 0.00021 2.39697 1528 H 113 py Ryd( 2p) 0.00014 2.08287 1529 H 113 pz Ryd( 2p) 0.00020 2.36307 1530 H 114 S Val( 1S) 0.80357 0.03999 1531 H 114 S Ryd( 2S) 0.00166 0.58565 1532 H 114 S Ryd( 3S) 0.00015 2.14687 1533 H 114 px Ryd( 2p) 0.00018 2.24347 1534 H 114 py Ryd( 2p) 0.00022 2.67477 1535 H 114 pz Ryd( 2p) 0.00016 2.00685 1536 H 115 S Val( 1S) 0.78499 0.06393 1537 H 115 S Ryd( 2S) 0.00231 0.69010 1538 H 115 S Ryd( 3S) 0.00019 2.37149 1539 H 115 px Ryd( 2p) 0.00013 2.17430 1540 H 115 py Ryd( 2p) 0.00014 2.22155 1541 H 115 pz Ryd( 2p) 0.00018 2.59511 1542 C 116 S Cor( 1S) 1.99927 -9.75135 1543 C 116 S Val( 2S) 1.08432 -0.21963 1544 C 116 S Ryd( 3S) 0.00046 1.10879 1545 C 116 S Ryd( 4S) 0.00001 23.14985 1546 C 116 px Val( 2p) 1.20250 -0.07159 1547 C 116 px Ryd( 3p) 0.00249 0.64879 1548 C 116 px Ryd( 4p) 0.00001 3.22327 1549 C 116 py Val( 2p) 1.15539 -0.07573 1550 C 116 py Ryd( 3p) 0.00190 0.63146 1551 C 116 py Ryd( 4p) 0.00004 3.23445 1552 C 116 pz Val( 2p) 1.10701 -0.07163 1553 C 116 pz Ryd( 3p) 0.00112 0.57762 1554 C 116 pz Ryd( 4p) 0.00009 3.16267 1555 C 116 dxy Ryd( 3d) 0.00050 1.49995 1556 C 116 dxy Ryd( 4d) 0.00005 3.01634 1557 C 116 dxz Ryd( 3d) 0.00088 1.59815 1558 C 116 dxz Ryd( 4d) 0.00010 3.15482 1559 C 116 dyz Ryd( 3d) 0.00114 1.58804 1560 C 116 dyz Ryd( 4d) 0.00003 3.14709 1561 C 116 dx2y2 Ryd( 3d) 0.00134 1.62486 1562 C 116 dx2y2 Ryd( 4d) 0.00005 3.24223 1563 C 116 dz2 Ryd( 3d) 0.00073 1.55089 1564 C 116 dz2 Ryd( 4d) 0.00012 3.06447 1565 H 117 S Val( 1S) 0.79434 0.04919 1566 H 117 S Ryd( 2S) 0.00125 0.69222 1567 H 117 S Ryd( 3S) 0.00019 2.08880 1568 H 117 px Ryd( 2p) 0.00025 2.68264 1569 H 117 py Ryd( 2p) 0.00014 2.02656 1570 H 117 pz Ryd( 2p) 0.00014 2.15748 1571 H 118 S Val( 1S) 0.80298 0.03547 1572 H 118 S Ryd( 2S) 0.00166 0.58937 1573 H 118 S Ryd( 3S) 0.00013 2.12019 1574 H 118 px Ryd( 2p) 0.00015 1.99578 1575 H 118 py Ryd( 2p) 0.00024 2.76234 1576 H 118 pz Ryd( 2p) 0.00013 2.08871 1577 H 119 S Val( 1S) 0.80841 0.03453 1578 H 119 S Ryd( 2S) 0.00149 0.68532 1579 H 119 S Ryd( 3S) 0.00018 1.99397 1580 H 119 px Ryd( 2p) 0.00014 2.22924 1581 H 119 py Ryd( 2p) 0.00015 2.06419 1582 H 119 pz Ryd( 2p) 0.00025 2.50918 [ 46 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on P 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 9 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 38 1 low occupancy (<1.9990e) core orbital found on C 40 1 low occupancy (<1.9990e) core orbital found on P 61 1 low occupancy (<1.9990e) core orbital found on C 62 1 low occupancy (<1.9990e) core orbital found on C 63 1 low occupancy (<1.9990e) core orbital found on C 64 1 low occupancy (<1.9990e) core orbital found on C 68 1 low occupancy (<1.9990e) core orbital found on C 70 1 low occupancy (<1.9990e) core orbital found on C 91 1 low occupancy (<1.9990e) core orbital found on C 92 1 low occupancy (<1.9990e) core orbital found on C 93 1 low occupancy (<1.9990e) core orbital found on C 97 1 low occupancy (<1.9990e) core orbital found on C 99 WARNING: Population inversion found on atom C 4 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 33 Population inversion found on atom C 40 Population inversion found on atom C 63 Population inversion found on atom C 70 Population inversion found on atom C 71 Population inversion found on atom C 81 Population inversion found on atom C 99 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Sn 1 0.67035 46.00000 3.32057 0.00908 49.32965 P 2 0.22452 9.99832 4.72822 0.04893 14.77548 C 3 -0.33205 1.99874 4.30555 0.02775 6.33205 C 4 -0.01923 1.99883 3.99697 0.02343 6.01923 C 5 -0.21209 1.99895 4.19644 0.01670 6.21209 H 6 0.19940 0.00000 0.79701 0.00359 0.80060 C 7 -0.17772 1.99906 4.16201 0.01665 6.17772 H 8 0.19778 0.00000 0.79958 0.00264 0.80222 C 9 -0.21071 1.99896 4.19542 0.01634 6.21071 H 10 0.19739 0.00000 0.79862 0.00399 0.80261 C 11 -0.02143 1.99882 3.99844 0.02418 6.02143 C 12 -0.23960 1.99909 4.22470 0.01581 6.23960 H 13 0.22870 0.00000 0.76601 0.00529 0.77130 C 14 -0.55236 1.99925 4.54180 0.01131 6.55236 H 15 0.19397 0.00000 0.80330 0.00273 0.80603 H 16 0.19205 0.00000 0.80493 0.00302 0.80795 H 17 0.19410 0.00000 0.80234 0.00357 0.80590 C 18 -0.56447 1.99928 4.55389 0.01131 6.56447 H 19 0.19915 0.00000 0.79832 0.00252 0.80085 H 20 0.19684 0.00000 0.80103 0.00213 0.80316 H 21 0.18775 0.00000 0.80988 0.00238 0.81225 C 22 -0.23440 1.99910 4.21899 0.01632 6.23440 H 23 0.21447 0.00000 0.77892 0.00661 0.78553 C 24 -0.55975 1.99926 4.54880 0.01169 6.55975 H 25 0.18743 0.00000 0.81015 0.00243 0.81257 H 26 0.19139 0.00000 0.80599 0.00262 0.80861 H 27 0.21308 0.00000 0.78402 0.00290 0.78692 C 28 -0.55630 1.99928 4.54618 0.01084 6.55630 H 29 0.19991 0.00000 0.79845 0.00164 0.80009 H 30 0.19265 0.00000 0.80483 0.00251 0.80735 H 31 0.18997 0.00000 0.80774 0.00229 0.81003 C 32 -0.31631 1.99871 4.29101 0.02659 6.31631 C 33 -0.03103 1.99881 4.00980 0.02242 6.03103 C 34 -0.20784 1.99895 4.19246 0.01643 6.20784 H 35 0.19759 0.00000 0.79877 0.00364 0.80241 C 36 -0.18324 1.99905 4.16746 0.01673 6.18324 H 37 0.19842 0.00000 0.79895 0.00263 0.80158 C 38 -0.21015 1.99895 4.19493 0.01627 6.21015 H 39 0.19852 0.00000 0.79751 0.00397 0.80148 C 40 -0.01096 1.99884 3.98844 0.02368 6.01096 C 41 -0.21742 1.99910 4.20337 0.01496 6.21742 H 42 0.18334 0.00000 0.81007 0.00659 0.81666 C 43 -0.57349 1.99924 4.56182 0.01243 6.57349 H 44 0.19864 0.00000 0.79866 0.00270 0.80136 H 45 0.19700 0.00000 0.79949 0.00352 0.80300 H 46 0.21207 0.00000 0.78401 0.00392 0.78793 C 47 -0.56507 1.99927 4.55428 0.01152 6.56507 H 48 0.20034 0.00000 0.79695 0.00270 0.79966 H 49 0.19632 0.00000 0.80092 0.00276 0.80368 H 50 0.19233 0.00000 0.80549 0.00218 0.80767 C 51 -0.22766 1.99909 4.21151 0.01705 6.22766 H 52 0.21241 0.00000 0.77921 0.00838 0.78759 C 53 -0.56153 1.99926 4.55066 0.01161 6.56153 H 54 0.18620 0.00000 0.81136 0.00244 0.81380 H 55 0.19162 0.00000 0.80570 0.00269 0.80838 H 56 0.21168 0.00000 0.78537 0.00295 0.78832 C 57 -0.55380 1.99927 4.54362 0.01091 6.55380 H 58 0.19865 0.00000 0.79928 0.00207 0.80135 H 59 0.19276 0.00000 0.80488 0.00236 0.80724 H 60 0.18688 0.00000 0.81080 0.00232 0.81312 P 61 0.24876 9.99790 4.70372 0.04962 14.75124 C 62 -0.34542 1.99870 4.32161 0.02511 6.34542 C 63 -0.00084 1.99882 3.97907 0.02294 6.00084 C 64 -0.20959 1.99895 4.19439 0.01625 6.20959 H 65 0.19990 0.00000 0.79616 0.00393 0.80010 C 66 -0.17267 1.99906 4.15698 0.01663 6.17267 H 67 0.19936 0.00000 0.79802 0.00262 0.80064 C 68 -0.20858 1.99895 4.19327 0.01636 6.20858 H 69 0.19796 0.00000 0.79819 0.00386 0.80204 C 70 -0.00927 1.99884 3.98767 0.02276 6.00927 C 71 -0.23280 1.99909 4.21706 0.01665 6.23280 H 72 0.21592 0.00000 0.77568 0.00839 0.78408 C 73 -0.56319 1.99925 4.55237 0.01157 6.56319 H 74 0.18790 0.00000 0.80959 0.00250 0.81210 H 75 0.19490 0.00000 0.80270 0.00241 0.80510 H 76 0.21025 0.00000 0.78677 0.00298 0.78975 C 77 -0.55662 1.99927 4.54623 0.01112 6.55662 H 78 0.19958 0.00000 0.79834 0.00209 0.80042 H 79 0.19477 0.00000 0.80277 0.00246 0.80523 H 80 0.18776 0.00000 0.80995 0.00229 0.81224 C 81 -0.24531 1.99910 4.23059 0.01561 6.24531 H 82 0.22102 0.00000 0.77381 0.00517 0.77898 C 83 -0.56146 1.99927 4.55078 0.01142 6.56146 H 84 0.19793 0.00000 0.79911 0.00296 0.80207 H 85 0.19543 0.00000 0.80210 0.00247 0.80457 H 86 0.19028 0.00000 0.80749 0.00223 0.80972 C 87 -0.55697 1.99928 4.54644 0.01126 6.55697 H 88 0.19319 0.00000 0.80441 0.00241 0.80681 H 89 0.19363 0.00000 0.80379 0.00257 0.80637 H 90 0.20418 0.00000 0.79394 0.00188 0.79582 C 91 -0.34178 1.99868 4.31810 0.02501 6.34178 C 92 0.00020 1.99882 3.97817 0.02281 5.99980 C 93 -0.20628 1.99896 4.19131 0.01601 6.20628 H 94 0.19904 0.00000 0.79704 0.00392 0.80096 C 95 -0.17387 1.99905 4.15811 0.01670 6.17387 H 96 0.19979 0.00000 0.79758 0.00263 0.80021 C 97 -0.20961 1.99895 4.19446 0.01619 6.20961 H 98 0.19984 0.00000 0.79631 0.00385 0.80016 C 99 -0.00464 1.99882 3.98323 0.02259 6.00464 C 100 -0.23243 1.99910 4.21721 0.01612 6.23243 H 101 0.22254 0.00000 0.77041 0.00705 0.77746 C 102 -0.55581 1.99926 4.54549 0.01106 6.55581 H 103 0.19555 0.00000 0.80162 0.00283 0.80445 H 104 0.19388 0.00000 0.80365 0.00247 0.80612 H 105 0.18870 0.00000 0.80903 0.00227 0.81130 C 106 -0.56094 1.99926 4.55034 0.01134 6.56094 H 107 0.19148 0.00000 0.80499 0.00354 0.80852 H 108 0.21309 0.00000 0.78328 0.00363 0.78691 H 109 0.18575 0.00000 0.81180 0.00245 0.81425 C 110 -0.24003 1.99909 4.22479 0.01615 6.24003 H 111 0.21861 0.00000 0.77339 0.00800 0.78139 C 112 -0.56382 1.99926 4.55285 0.01171 6.56382 H 113 0.18930 0.00000 0.80827 0.00242 0.81070 H 114 0.19407 0.00000 0.80357 0.00236 0.80593 H 115 0.21207 0.00000 0.78499 0.00294 0.78793 C 116 -0.55953 1.99927 4.54923 0.01104 6.55953 H 117 0.20369 0.00000 0.79434 0.00197 0.79631 H 118 0.19470 0.00000 0.80298 0.00232 0.80530 H 119 0.18938 0.00000 0.80841 0.00221 0.81062 ======================================================================= * Total * 0.00000 161.95047 272.92380 1.12573 436.00000 Natural Population -------------------------------------------------------- Effective Core 46.00000 Core 115.95047 ( 99.9573% of 116) Valence 272.92380 ( 99.6072% of 274) Natural Minimal Basis 434.87427 ( 99.7418% of 436) Natural Rydberg Basis 1.12573 ( 0.2582% of 436) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Sn 1 [core]5S( 1.74)5p( 1.58)6p( 0.01) P 2 [core]3S( 1.49)3p( 3.24)3d( 0.02)4p( 0.02) C 3 [core]2S( 0.96)2p( 3.35)3p( 0.02)3d( 0.01) C 4 [core]2S( 0.87)2p( 3.13)3p( 0.02) C 5 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 6 1S( 0.80) C 7 [core]2S( 0.94)2p( 3.22)3p( 0.01) H 8 1S( 0.80) C 9 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 10 1S( 0.80) C 11 [core]2S( 0.87)2p( 3.13)3p( 0.02) C 12 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 13 1S( 0.77) C 14 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 15 1S( 0.80) H 16 1S( 0.80) H 17 1S( 0.80) C 18 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 19 1S( 0.80) H 20 1S( 0.80) H 21 1S( 0.81) C 22 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 23 1S( 0.78)2S( 0.01) C 24 [core]2S( 1.08)2p( 3.46)3p( 0.01) H 25 1S( 0.81) H 26 1S( 0.81) H 27 1S( 0.78) C 28 [core]2S( 1.08)2p( 3.46)3p( 0.01) H 29 1S( 0.80) H 30 1S( 0.80) H 31 1S( 0.81) C 32 [core]2S( 0.95)2p( 3.34)3p( 0.02)3d( 0.01) C 33 [core]2S( 0.86)2p( 3.15)3p( 0.01) C 34 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 35 1S( 0.80) C 36 [core]2S( 0.94)2p( 3.23)3p( 0.01) H 37 1S( 0.80) C 38 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 39 1S( 0.80) C 40 [core]2S( 0.87)2p( 3.12)3p( 0.02) C 41 [core]2S( 0.95)2p( 3.25)3p( 0.01) H 42 1S( 0.81)2S( 0.01) C 43 [core]2S( 1.08)2p( 3.48)3p( 0.01) H 44 1S( 0.80) H 45 1S( 0.80) H 46 1S( 0.78) C 47 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 48 1S( 0.80) H 49 1S( 0.80) H 50 1S( 0.81) C 51 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 52 1S( 0.78)2S( 0.01) C 53 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 54 1S( 0.81) H 55 1S( 0.81) H 56 1S( 0.79) C 57 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 58 1S( 0.80) H 59 1S( 0.80) H 60 1S( 0.81) P 61 [core]3S( 1.33)3p( 3.37)3d( 0.03)4p( 0.02) C 62 [core]2S( 0.95)2p( 3.38)3p( 0.02)3d( 0.01) C 63 [core]2S( 0.87)2p( 3.11)3p( 0.02) C 64 [core]2S( 0.94)2p( 3.26)3p( 0.01) H 65 1S( 0.80) C 66 [core]2S( 0.94)2p( 3.21)3p( 0.01) H 67 1S( 0.80) C 68 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 69 1S( 0.80) C 70 [core]2S( 0.87)2p( 3.12)3p( 0.02) C 71 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 72 1S( 0.78)2S( 0.01) C 73 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 74 1S( 0.81) H 75 1S( 0.80) H 76 1S( 0.79) C 77 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 78 1S( 0.80) H 79 1S( 0.80) H 80 1S( 0.81) C 81 [core]2S( 0.96)2p( 3.27)3p( 0.01) H 82 1S( 0.77) C 83 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 84 1S( 0.80) H 85 1S( 0.80) H 86 1S( 0.81) C 87 [core]2S( 1.09)2p( 3.46)3p( 0.01) H 88 1S( 0.80) H 89 1S( 0.80) H 90 1S( 0.79) C 91 [core]2S( 0.95)2p( 3.37)3p( 0.01)3d( 0.01) C 92 [core]2S( 0.87)2p( 3.11)3p( 0.02) C 93 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 94 1S( 0.80) C 95 [core]2S( 0.94)2p( 3.21)3p( 0.01) H 96 1S( 0.80) C 97 [core]2S( 0.93)2p( 3.26)3p( 0.01) H 98 1S( 0.80) C 99 [core]2S( 0.87)2p( 3.12)3p( 0.02) C 100 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 101 1S( 0.77)2S( 0.01) C 102 [core]2S( 1.08)2p( 3.46)3p( 0.01) H 103 1S( 0.80) H 104 1S( 0.80) H 105 1S( 0.81) C 106 [core]2S( 1.09)2p( 3.47)3p( 0.01) H 107 1S( 0.80) H 108 1S( 0.78) H 109 1S( 0.81) C 110 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 111 1S( 0.77)2S( 0.01) C 112 [core]2S( 1.08)2p( 3.47)3p( 0.01) H 113 1S( 0.81) H 114 1S( 0.80) H 115 1S( 0.78) C 116 [core]2S( 1.08)2p( 3.46)3p( 0.01) H 117 1S( 0.79) H 118 1S( 0.80) H 119 1S( 0.81) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.7737 0.0186 0.0116 0.0008 0.0003 0.0048 0.0000 0.0010 2. P 0.7737 0.0000 0.9177 0.0217 0.0168 0.0008 0.0060 0.0009 0.0182 3. C 0.0186 0.9177 0.0000 1.3548 0.0133 0.0106 0.1012 0.0003 0.0137 4. C 0.0116 0.0217 1.3548 0.0000 1.4032 0.0046 0.0132 0.0092 0.1015 5. C 0.0008 0.0168 0.0133 1.4032 0.0000 0.9214 1.4236 0.0037 0.0127 6. H 0.0003 0.0008 0.0106 0.0046 0.9214 0.0000 0.0038 0.0042 0.0097 7. C 0.0048 0.0060 0.1012 0.0132 1.4236 0.0038 0.0000 0.9266 1.4352 8. H 0.0000 0.0009 0.0003 0.0092 0.0037 0.0042 0.9266 0.0000 0.0038 9. C 0.0010 0.0182 0.0137 0.1015 0.0127 0.0097 1.4352 0.0038 0.0000 10. H 0.0001 0.0019 0.0103 0.0005 0.0100 0.0007 0.0039 0.0042 0.9216 11. C 0.0079 0.0267 1.3667 0.0143 0.1027 0.0004 0.0130 0.0094 1.3930 12. C 0.0029 0.0099 0.0122 0.9940 0.0105 0.0039 0.0095 0.0006 0.0011 13. H 0.0007 0.0130 0.0042 0.0025 0.0092 0.0009 0.0002 0.0003 0.0014 14. C 0.0065 0.0032 0.0099 0.0127 0.0116 0.0003 0.0006 0.0000 0.0051 15. H 0.0003 0.0001 0.0002 0.0013 0.0006 0.0002 0.0001 0.0000 0.0000 16. H 0.0002 0.0004 0.0015 0.0104 0.0014 0.0001 0.0002 0.0000 0.0011 17. H 0.0090 0.0028 0.0003 0.0007 0.0003 0.0000 0.0001 0.0000 0.0001 18. C 0.0011 0.0024 0.0091 0.0092 0.0047 0.0015 0.0006 0.0001 0.0014 19. H 0.0001 0.0001 0.0002 0.0014 0.0003 0.0000 0.0001 0.0000 0.0000 20. H 0.0000 0.0002 0.0004 0.0101 0.0014 0.0001 0.0001 0.0000 0.0004 21. H 0.0003 0.0008 0.0002 0.0007 0.0005 0.0009 0.0001 0.0000 0.0001 22. C 0.0040 0.0053 0.0116 0.0091 0.0009 0.0005 0.0096 0.0006 0.0105 23. H 0.0048 0.0033 0.0021 0.0004 0.0001 0.0000 0.0002 0.0004 0.0074 24. C 0.0017 0.0008 0.0107 0.0004 0.0042 0.0000 0.0007 0.0000 0.0085 25. H 0.0003 0.0008 0.0003 0.0001 0.0000 0.0000 0.0001 0.0000 0.0005 26. H 0.0001 0.0002 0.0011 0.0004 0.0010 0.0000 0.0002 0.0000 0.0013 27. H 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 28. C 0.0055 0.0009 0.0109 0.0003 0.0033 0.0000 0.0007 0.0000 0.0074 29. H 0.0038 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 30. H 0.0001 0.0001 0.0010 0.0004 0.0008 0.0000 0.0003 0.0000 0.0013 31. H 0.0003 0.0004 0.0002 0.0001 0.0000 0.0000 0.0002 0.0000 0.0004 32. C 0.0105 0.9310 0.0154 0.0078 0.0004 0.0003 0.0027 0.0000 0.0006 33. C 0.0062 0.0304 0.0093 0.0010 0.0005 0.0001 0.0009 0.0000 0.0003 34. C 0.0017 0.0163 0.0004 0.0005 0.0001 0.0000 0.0003 0.0000 0.0002 35. H 0.0001 0.0015 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0025 0.0119 0.0046 0.0009 0.0003 0.0000 0.0008 0.0000 0.0003 37. H 0.0002 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0011 0.0193 0.0006 0.0003 0.0002 0.0000 0.0003 0.0000 0.0000 39. H 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0077 0.0230 0.0082 0.0014 0.0003 0.0000 0.0006 0.0000 0.0006 41. C 0.0156 0.0106 0.0007 0.0008 0.0001 0.0000 0.0005 0.0000 0.0001 42. H 0.0466 0.0065 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 43. C 0.0021 0.0022 0.0007 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 44. H 0.0025 0.0007 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0013 0.0013 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0014 0.0016 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 48. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0005 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0056 0.0093 0.0028 0.0011 0.0005 0.0000 0.0003 0.0000 0.0004 52. H 0.0027 0.0132 0.0021 0.0007 0.0003 0.0000 0.0001 0.0000 0.0001 53. C 0.0002 0.0012 0.0012 0.0010 0.0004 0.0000 0.0003 0.0000 0.0006 54. H 0.0007 0.0007 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0005 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 56. H 0.0001 0.0002 0.0007 0.0005 0.0003 0.0000 0.0005 0.0000 0.0008 57. C 0.0004 0.0014 0.0005 0.0001 0.0001 0.0000 0.0001 0.0000 0.0002 58. H 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0006 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 1.1310 0.0428 0.0071 0.0038 0.0003 0.0000 0.0027 0.0000 0.0005 62. C 0.0098 0.0122 0.0009 0.0007 0.0001 0.0000 0.0004 0.0000 0.0001 63. C 0.0120 0.0019 0.0002 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 64. C 0.0008 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0065 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0132 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0066 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0015 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0028 0.0012 0.0002 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 82. H 0.0039 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0088 0.0028 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0075 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0469 0.0041 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0161 0.0006 0.0001 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 93. C 0.0015 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0109 0.0004 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 96. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0173 0.0008 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 100. C 0.0028 0.0021 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0020 0.0030 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0004 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0001 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0012 0.0037 0.0006 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 107. H 0.0001 0.0004 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0004 0.0038 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0003 0.0011 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0042 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 0.0079 0.0029 0.0007 0.0065 0.0003 0.0002 0.0090 0.0011 2. P 0.0019 0.0267 0.0099 0.0130 0.0032 0.0001 0.0004 0.0028 0.0024 3. C 0.0103 1.3667 0.0122 0.0042 0.0099 0.0002 0.0015 0.0003 0.0091 4. C 0.0005 0.0143 0.9940 0.0025 0.0127 0.0013 0.0104 0.0007 0.0092 5. C 0.0100 0.1027 0.0105 0.0092 0.0116 0.0006 0.0014 0.0003 0.0047 6. H 0.0007 0.0004 0.0039 0.0009 0.0003 0.0002 0.0001 0.0000 0.0015 7. C 0.0039 0.0130 0.0095 0.0002 0.0006 0.0001 0.0002 0.0001 0.0006 8. H 0.0042 0.0094 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 9. C 0.9216 1.3930 0.0011 0.0014 0.0051 0.0000 0.0011 0.0001 0.0014 10. H 0.0000 0.0046 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0046 0.0000 0.0095 0.0005 0.0005 0.0001 0.0002 0.0001 0.0004 12. C 0.0005 0.0095 0.0000 0.8781 0.9963 0.0035 0.0024 0.0021 1.0098 13. H 0.0000 0.0005 0.8781 0.0000 0.0034 0.0135 0.0013 0.0017 0.0033 14. C 0.0000 0.0005 0.9963 0.0034 0.0000 0.9426 0.9403 0.9334 0.0099 15. H 0.0000 0.0001 0.0035 0.0135 0.9426 0.0000 0.0003 0.0006 0.0011 16. H 0.0000 0.0002 0.0024 0.0013 0.9403 0.0003 0.0000 0.0007 0.0016 17. H 0.0000 0.0001 0.0021 0.0017 0.9334 0.0006 0.0007 0.0000 0.0105 18. C 0.0000 0.0004 1.0098 0.0033 0.0099 0.0011 0.0016 0.0105 0.0000 19. H 0.0000 0.0001 0.0023 0.0009 0.0112 0.0001 0.0003 0.0012 0.9426 20. H 0.0000 0.0004 0.0027 0.0025 0.0011 0.0000 0.0003 0.0002 0.9423 21. H 0.0000 0.0000 0.0037 0.0132 0.0018 0.0006 0.0001 0.0002 0.9433 22. C 0.0038 0.9910 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 23. H 0.0013 0.0024 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0006 0.0120 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0008 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0001 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0008 0.0112 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0001 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0010 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0063 0.0016 0.0005 0.0014 0.0000 0.0000 0.0009 0.0001 33. C 0.0001 0.0015 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0001 34. C 0.0000 0.0003 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0007 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0005 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0001 0.0008 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0001 41. C 0.0000 0.0006 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 42. H 0.0000 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0008 0.0012 0.0001 0.0003 0.0002 0.0000 0.0000 0.0003 52. H 0.0000 0.0007 0.0008 0.0011 0.0003 0.0000 0.0000 0.0000 0.0005 53. C 0.0000 0.0004 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 54. H 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 55. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 56. H 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 60. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0037 0.0004 0.0001 0.0042 0.0001 0.0000 0.0009 0.0005 62. C 0.0000 0.0006 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 63. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 92. C 0.0000 0.0001 0.0001 0.0001 0.0004 0.0000 0.0002 0.0000 0.0001 93. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0001 0.0003 0.0002 0.0009 0.0002 0.0002 0.0001 0.0001 101. H 0.0000 0.0000 0.0002 0.0000 0.0004 0.0000 0.0001 0.0005 0.0000 102. C 0.0000 0.0000 0.0001 0.0000 0.0017 0.0001 0.0010 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0001 0.0000 0.0009 0.0000 0.0022 0.0001 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 106. C 0.0000 0.0001 0.0011 0.0011 0.0005 0.0001 0.0001 0.0000 0.0005 107. H 0.0000 0.0000 0.0005 0.0007 0.0003 0.0000 0.0003 0.0000 0.0009 108. H 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 0.0000 0.0003 0.0040 0.0048 0.0017 0.0003 0.0001 0.0001 2. P 0.0001 0.0002 0.0008 0.0053 0.0033 0.0008 0.0008 0.0002 0.0002 3. C 0.0002 0.0004 0.0002 0.0116 0.0021 0.0107 0.0003 0.0011 0.0001 4. C 0.0014 0.0101 0.0007 0.0091 0.0004 0.0004 0.0001 0.0004 0.0000 5. C 0.0003 0.0014 0.0005 0.0009 0.0001 0.0042 0.0000 0.0010 0.0000 6. H 0.0000 0.0001 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0001 0.0001 0.0001 0.0096 0.0002 0.0007 0.0001 0.0002 0.0000 8. H 0.0000 0.0000 0.0000 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0004 0.0001 0.0105 0.0074 0.0085 0.0005 0.0013 0.0002 10. H 0.0000 0.0000 0.0000 0.0038 0.0013 0.0006 0.0008 0.0001 0.0000 11. C 0.0001 0.0004 0.0000 0.9910 0.0024 0.0120 0.0014 0.0106 0.0008 12. C 0.0023 0.0027 0.0037 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 13. H 0.0009 0.0025 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0112 0.0011 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0003 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.9426 0.9423 0.9433 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.8936 0.9992 0.0029 0.0023 0.0022 23. H 0.0000 0.0000 0.0000 0.8936 0.0000 0.0041 0.0131 0.0015 0.0014 24. C 0.0000 0.0000 0.0000 0.9992 0.0041 0.0000 0.9441 0.9433 0.9362 25. H 0.0000 0.0000 0.0000 0.0029 0.0131 0.9441 0.0000 0.0004 0.0006 26. H 0.0000 0.0000 0.0000 0.0023 0.0015 0.9433 0.0004 0.0000 0.0007 27. H 0.0000 0.0000 0.0000 0.0022 0.0014 0.9362 0.0006 0.0007 0.0000 28. C 0.0000 0.0000 0.0000 1.0026 0.0034 0.0104 0.0012 0.0015 0.0106 29. H 0.0000 0.0000 0.0000 0.0021 0.0013 0.0110 0.0001 0.0003 0.0011 30. H 0.0000 0.0000 0.0000 0.0025 0.0018 0.0013 0.0000 0.0003 0.0002 31. H 0.0000 0.0000 0.0000 0.0035 0.0133 0.0015 0.0004 0.0001 0.0001 32. C 0.0000 0.0000 0.0002 0.0030 0.0017 0.0010 0.0001 0.0000 0.0005 33. C 0.0000 0.0000 0.0001 0.0013 0.0012 0.0011 0.0003 0.0001 0.0004 34. C 0.0000 0.0000 0.0000 0.0010 0.0004 0.0006 0.0000 0.0001 0.0003 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0003 0.0001 0.0004 0.0000 0.0000 0.0005 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0005 0.0000 0.0007 0.0000 0.0000 0.0010 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0001 0.0000 0.0000 0.0010 0.0007 0.0004 0.0001 0.0000 0.0010 41. C 0.0000 0.0000 0.0000 0.0013 0.0010 0.0002 0.0001 0.0001 0.0000 42. H 0.0000 0.0000 0.0000 0.0002 0.0009 0.0001 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0004 0.0004 0.0000 0.0001 0.0001 0.0000 44. H 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0004 0.0004 0.0005 0.0001 0.0005 0.0000 48. H 0.0000 0.0000 0.0000 0.0003 0.0001 0.0006 0.0000 0.0009 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 52. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0006 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 57. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0001 0.0000 0.0000 0.0018 0.0006 0.0004 0.0002 0.0000 0.0001 62. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0055 0.0038 0.0001 0.0003 0.0105 0.0062 0.0017 0.0001 0.0025 2. P 0.0009 0.0001 0.0001 0.0004 0.9310 0.0304 0.0163 0.0015 0.0119 3. C 0.0109 0.0001 0.0010 0.0002 0.0154 0.0093 0.0004 0.0002 0.0046 4. C 0.0003 0.0001 0.0004 0.0001 0.0078 0.0010 0.0005 0.0000 0.0009 5. C 0.0033 0.0000 0.0008 0.0000 0.0004 0.0005 0.0001 0.0000 0.0003 6. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 7. C 0.0007 0.0000 0.0003 0.0002 0.0027 0.0009 0.0003 0.0000 0.0008 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0074 0.0001 0.0013 0.0004 0.0006 0.0003 0.0002 0.0000 0.0003 10. H 0.0008 0.0000 0.0001 0.0010 0.0000 0.0001 0.0000 0.0000 0.0000 11. C 0.0112 0.0010 0.0105 0.0011 0.0063 0.0015 0.0003 0.0000 0.0007 12. C 0.0002 0.0000 0.0000 0.0000 0.0016 0.0005 0.0001 0.0000 0.0003 13. H 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0014 0.0001 0.0001 0.0000 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0001 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 22. C 1.0026 0.0021 0.0025 0.0035 0.0030 0.0013 0.0010 0.0000 0.0003 23. H 0.0034 0.0013 0.0018 0.0133 0.0017 0.0012 0.0004 0.0000 0.0001 24. C 0.0104 0.0110 0.0013 0.0015 0.0010 0.0011 0.0006 0.0000 0.0004 25. H 0.0012 0.0001 0.0000 0.0004 0.0001 0.0003 0.0000 0.0000 0.0000 26. H 0.0015 0.0003 0.0003 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 27. H 0.0106 0.0011 0.0002 0.0001 0.0005 0.0004 0.0003 0.0000 0.0005 28. C 0.0000 0.9393 0.9435 0.9428 0.0005 0.0001 0.0001 0.0000 0.0001 29. H 0.9393 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.9435 0.0004 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 31. H 0.9428 0.0004 0.0004 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 32. C 0.0005 0.0000 0.0001 0.0001 0.0000 1.3575 0.0139 0.0103 0.1004 33. C 0.0001 0.0000 0.0000 0.0000 1.3575 0.0000 1.3961 0.0044 0.0130 34. C 0.0001 0.0000 0.0000 0.0001 0.0139 1.3961 0.0000 0.9220 1.4270 35. H 0.0000 0.0000 0.0000 0.0000 0.0103 0.0044 0.9220 0.0000 0.0039 36. C 0.0001 0.0000 0.0000 0.0000 0.1004 0.0130 1.4270 0.0039 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0092 0.0038 0.0042 0.9260 38. C 0.0002 0.0000 0.0000 0.0001 0.0128 0.1004 0.0128 0.0098 1.4299 39. H 0.0000 0.0000 0.0000 0.0000 0.0107 0.0005 0.0099 0.0007 0.0039 40. C 0.0003 0.0000 0.0000 0.0001 1.3661 0.0146 0.1034 0.0005 0.0131 41. C 0.0001 0.0000 0.0000 0.0000 0.0123 0.9953 0.0103 0.0037 0.0094 42. H 0.0001 0.0000 0.0000 0.0000 0.0032 0.0026 0.0090 0.0009 0.0002 43. C 0.0000 0.0000 0.0000 0.0000 0.0102 0.0127 0.0111 0.0003 0.0006 44. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0014 0.0005 0.0003 0.0001 45. H 0.0000 0.0000 0.0000 0.0000 0.0015 0.0103 0.0014 0.0001 0.0002 46. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 0.0003 0.0000 0.0001 47. C 0.0003 0.0000 0.0004 0.0000 0.0095 0.0093 0.0052 0.0015 0.0006 48. H 0.0003 0.0000 0.0005 0.0000 0.0002 0.0013 0.0002 0.0000 0.0001 49. H 0.0000 0.0000 0.0000 0.0000 0.0004 0.0098 0.0015 0.0001 0.0001 50. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 0.0004 0.0010 0.0001 51. C 0.0000 0.0000 0.0000 0.0000 0.0115 0.0092 0.0010 0.0005 0.0097 52. H 0.0000 0.0000 0.0000 0.0000 0.0030 0.0004 0.0001 0.0000 0.0002 53. C 0.0000 0.0000 0.0000 0.0000 0.0108 0.0004 0.0042 0.0000 0.0007 54. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0001 55. H 0.0000 0.0000 0.0000 0.0000 0.0011 0.0004 0.0010 0.0000 0.0002 56. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0108 0.0003 0.0033 0.0000 0.0007 58. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0010 0.0004 0.0008 0.0000 0.0003 60. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0002 61. P 0.0017 0.0005 0.0000 0.0001 0.0087 0.0009 0.0018 0.0000 0.0006 62. C 0.0001 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0001 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0003 0.0001 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0001 92. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0002 0.0011 0.0009 0.0077 0.0156 0.0466 0.0021 0.0025 0.0004 2. P 0.0010 0.0193 0.0008 0.0230 0.0106 0.0065 0.0022 0.0007 0.0004 3. C 0.0000 0.0006 0.0000 0.0082 0.0007 0.0004 0.0007 0.0000 0.0000 4. C 0.0000 0.0003 0.0000 0.0014 0.0008 0.0000 0.0001 0.0001 0.0000 5. C 0.0000 0.0002 0.0000 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0003 0.0000 0.0006 0.0005 0.0000 0.0001 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0005 0.0000 0.0008 0.0006 0.0001 0.0001 0.0001 0.0000 12. C 0.0000 0.0001 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 14. C 0.0000 0.0001 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0005 0.0000 0.0010 0.0013 0.0002 0.0004 0.0002 0.0000 23. H 0.0000 0.0000 0.0000 0.0007 0.0010 0.0009 0.0004 0.0000 0.0000 24. C 0.0000 0.0007 0.0000 0.0004 0.0002 0.0001 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 27. H 0.0000 0.0010 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0002 0.0000 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0003 0.0128 0.0107 1.3661 0.0123 0.0032 0.0102 0.0003 0.0015 33. C 0.0092 0.1004 0.0005 0.0146 0.9953 0.0026 0.0127 0.0014 0.0103 34. C 0.0038 0.0128 0.0099 0.1034 0.0103 0.0090 0.0111 0.0005 0.0014 35. H 0.0042 0.0098 0.0007 0.0005 0.0037 0.0009 0.0003 0.0003 0.0001 36. C 0.9260 1.4299 0.0039 0.0131 0.0094 0.0002 0.0006 0.0001 0.0002 37. H 0.0000 0.0038 0.0041 0.0094 0.0005 0.0004 0.0000 0.0000 0.0000 38. C 0.0038 0.0000 0.9208 1.3992 0.0010 0.0010 0.0048 0.0000 0.0011 39. H 0.0041 0.9208 0.0000 0.0046 0.0005 0.0000 0.0000 0.0000 0.0000 40. C 0.0094 1.3992 0.0046 0.0000 0.0091 0.0004 0.0005 0.0001 0.0002 41. C 0.0005 0.0010 0.0005 0.0091 0.0000 0.8585 0.9967 0.0024 0.0025 42. H 0.0004 0.0010 0.0000 0.0004 0.8585 0.0000 0.0039 0.0137 0.0013 43. C 0.0000 0.0048 0.0000 0.0005 0.9967 0.0039 0.0000 0.9379 0.9381 44. H 0.0000 0.0000 0.0000 0.0001 0.0024 0.0137 0.9379 0.0000 0.0005 45. H 0.0000 0.0011 0.0000 0.0002 0.0025 0.0013 0.9381 0.0005 0.0000 46. H 0.0000 0.0000 0.0000 0.0001 0.0021 0.0015 0.9345 0.0005 0.0008 47. C 0.0001 0.0017 0.0000 0.0004 1.0089 0.0037 0.0102 0.0012 0.0017 48. H 0.0000 0.0000 0.0000 0.0001 0.0023 0.0007 0.0109 0.0001 0.0003 49. H 0.0000 0.0005 0.0000 0.0004 0.0027 0.0023 0.0010 0.0000 0.0001 50. H 0.0000 0.0001 0.0000 0.0001 0.0029 0.0128 0.0017 0.0004 0.0000 51. C 0.0006 0.0107 0.0039 0.9900 0.0005 0.0001 0.0001 0.0000 0.0000 52. H 0.0004 0.0071 0.0014 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0083 0.0006 0.0120 0.0001 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0005 0.0007 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0013 0.0001 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0002 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0075 0.0009 0.0115 0.0002 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0002 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0013 0.0001 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0005 0.0010 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0002 0.0005 0.0001 0.0010 0.0196 0.0036 0.0040 0.0002 0.0007 62. C 0.0000 0.0000 0.0000 0.0002 0.0002 0.0001 0.0003 0.0000 0.0001 63. C 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0001 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0001 0.0006 0.0000 0.0001 0.0000 0.0001 71. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0012 0.0001 0.0004 82. H 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0006 0.0000 0.0010 83. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 0.0005 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0002 0.0001 0.0000 0.0001 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 0.0005 0.0000 0.0001 92. C 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0004 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0002 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0003 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0013 0.0001 0.0005 111. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 0.0000 0.0008 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0001 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0014 0.0003 0.0005 117. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0011 0.0003 0.0001 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0013 0.0014 0.0000 0.0001 0.0005 0.0056 0.0027 0.0002 0.0007 2. P 0.0013 0.0016 0.0001 0.0002 0.0011 0.0093 0.0132 0.0012 0.0007 3. C 0.0005 0.0001 0.0000 0.0000 0.0001 0.0028 0.0021 0.0012 0.0001 4. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0011 0.0007 0.0010 0.0002 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0003 0.0004 0.0001 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0001 0.0003 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0006 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0002 0.0002 0.0000 0.0001 0.0008 0.0007 0.0004 0.0001 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0008 0.0002 0.0001 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0011 0.0001 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 0.0000 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0005 0.0004 0.0001 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0006 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0001 0.0004 0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 23. H 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0005 0.0006 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 25. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0005 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 28. C 0.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0002 0.0095 0.0002 0.0004 0.0002 0.0115 0.0030 0.0108 0.0002 33. C 0.0008 0.0093 0.0013 0.0098 0.0008 0.0092 0.0004 0.0004 0.0001 34. C 0.0003 0.0052 0.0002 0.0015 0.0004 0.0010 0.0001 0.0042 0.0000 35. H 0.0000 0.0015 0.0000 0.0001 0.0010 0.0005 0.0000 0.0000 0.0000 36. C 0.0001 0.0006 0.0001 0.0001 0.0001 0.0097 0.0002 0.0007 0.0001 37. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0006 0.0004 0.0000 0.0000 38. C 0.0000 0.0017 0.0000 0.0005 0.0001 0.0107 0.0071 0.0083 0.0005 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.0014 0.0006 0.0007 40. C 0.0001 0.0004 0.0001 0.0004 0.0001 0.9900 0.0021 0.0120 0.0014 41. C 0.0021 1.0089 0.0023 0.0027 0.0029 0.0005 0.0001 0.0001 0.0000 42. H 0.0015 0.0037 0.0007 0.0023 0.0128 0.0001 0.0000 0.0000 0.0000 43. C 0.9345 0.0102 0.0109 0.0010 0.0017 0.0001 0.0000 0.0000 0.0000 44. H 0.0005 0.0012 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 45. H 0.0008 0.0017 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0107 0.0012 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 47. C 0.0107 0.0000 0.9421 0.9413 0.9411 0.0003 0.0000 0.0000 0.0000 48. H 0.0012 0.9421 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.9413 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 50. H 0.0002 0.9411 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.8895 1.0020 0.0031 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.8895 0.0000 0.0034 0.0133 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 1.0020 0.0034 0.0000 0.9442 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0133 0.9442 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0016 0.9430 0.0004 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0015 0.9368 0.0006 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 1.0036 0.0038 0.0105 0.0013 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0013 0.0112 0.0001 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0019 0.0014 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.0130 0.0013 0.0004 61. P 0.0020 0.0006 0.0000 0.0002 0.0009 0.0007 0.0004 0.0001 0.0001 62. C 0.0005 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 63. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0004 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0001 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0005 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0006 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0005 0.0000 0.0005 0.0000 0.0001 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0006 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0007 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 92. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0001 0.0004 0.0001 0.0000 0.0006 1.1310 0.0098 0.0120 2. P 0.0005 0.0002 0.0014 0.0003 0.0002 0.0003 0.0428 0.0122 0.0019 3. C 0.0000 0.0007 0.0005 0.0000 0.0001 0.0001 0.0071 0.0009 0.0002 4. C 0.0001 0.0005 0.0001 0.0000 0.0000 0.0000 0.0038 0.0007 0.0001 5. C 0.0001 0.0003 0.0001 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0027 0.0004 0.0001 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0008 0.0002 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0009 0.0002 0.0000 0.0000 0.0001 0.0037 0.0006 0.0001 12. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 13. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0001 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0001 0.0000 18. C 0.0005 0.0000 0.0001 0.0000 0.0002 0.0000 0.0005 0.0000 0.0000 19. H 0.0008 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0018 0.0001 0.0001 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 24. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0001 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 32. C 0.0011 0.0002 0.0108 0.0002 0.0010 0.0003 0.0087 0.0004 0.0004 33. C 0.0004 0.0000 0.0003 0.0000 0.0004 0.0001 0.0009 0.0001 0.0000 34. C 0.0010 0.0000 0.0033 0.0000 0.0008 0.0000 0.0018 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0002 0.0000 0.0007 0.0000 0.0003 0.0002 0.0006 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 38. C 0.0013 0.0002 0.0075 0.0002 0.0013 0.0005 0.0005 0.0000 0.0000 39. H 0.0001 0.0000 0.0009 0.0000 0.0001 0.0010 0.0001 0.0000 0.0000 40. C 0.0107 0.0008 0.0115 0.0011 0.0105 0.0012 0.0010 0.0002 0.0000 41. C 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0196 0.0002 0.0005 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.0001 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0003 0.0001 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0005 0.0001 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 51. C 0.0023 0.0022 1.0036 0.0023 0.0025 0.0035 0.0007 0.0001 0.0000 52. H 0.0016 0.0015 0.0038 0.0013 0.0019 0.0130 0.0004 0.0000 0.0000 53. C 0.9430 0.9368 0.0105 0.0112 0.0014 0.0013 0.0001 0.0000 0.0000 54. H 0.0004 0.0006 0.0013 0.0001 0.0000 0.0004 0.0001 0.0000 0.0000 55. H 0.0000 0.0007 0.0015 0.0003 0.0003 0.0001 0.0000 0.0000 0.0000 56. H 0.0007 0.0000 0.0106 0.0012 0.0002 0.0001 0.0000 0.0000 0.0000 57. C 0.0015 0.0106 0.0000 0.9435 0.9438 0.9444 0.0001 0.0000 0.0000 58. H 0.0003 0.0012 0.9435 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 59. H 0.0003 0.0002 0.9438 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 60. H 0.0001 0.0001 0.9444 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.9312 0.0207 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9312 0.0000 1.3570 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 1.3570 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.0127 1.4027 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0106 0.0046 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.1005 0.0134 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0003 0.0092 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.0132 0.1031 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0105 0.0005 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 1.3588 0.0148 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0121 0.9921 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.0031 0.0025 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0109 0.0125 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0002 0.0013 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0012 0.0105 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0008 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0105 0.0110 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0012 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 0.0104 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 0.0011 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.0113 0.0090 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.0023 0.0004 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0106 0.0003 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 0.0005 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0002 0.0001 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0112 0.0005 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0001 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0012 0.0004 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0002 0.0001 91. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9151 0.0184 0.0062 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.0081 0.0011 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.0005 0.0003 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0003 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.0031 0.0006 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.0006 0.0003 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.0057 0.0007 100. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0060 0.0013 0.0004 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.0007 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0003 0.0003 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 106. C 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0008 0.0003 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 108. H 0.0000 0.0000 0.0006 0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0026 0.0008 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0016 0.0006 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0012 0.0004 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0007 0.0012 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0004 0.0002 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0001 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0008 0.0007 0.0065 0.0000 0.0008 0.0004 0.0132 0.0066 0.0015 2. P 0.0006 0.0001 0.0011 0.0000 0.0004 0.0000 0.0019 0.0005 0.0001 3. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0005 0.0002 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 41. C 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0006 0.0004 0.0001 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0182 0.0010 0.0056 0.0009 0.0164 0.0010 0.0231 0.0063 0.0148 62. C 0.0127 0.0106 0.1005 0.0003 0.0132 0.0105 1.3588 0.0121 0.0031 63. C 1.4027 0.0046 0.0134 0.0092 0.1031 0.0005 0.0148 0.9921 0.0025 64. C 0.0000 0.9208 1.4256 0.0037 0.0126 0.0098 0.1017 0.0109 0.0076 65. H 0.9208 0.0000 0.0038 0.0042 0.0098 0.0007 0.0005 0.0038 0.0012 66. C 1.4256 0.0038 0.0000 0.9260 1.4329 0.0039 0.0133 0.0097 0.0002 67. H 0.0037 0.0042 0.9260 0.0000 0.0037 0.0042 0.0092 0.0006 0.0004 68. C 0.0126 0.0098 1.4329 0.0037 0.0000 0.9216 1.3964 0.0010 0.0002 69. H 0.0098 0.0007 0.0039 0.0042 0.9216 0.0000 0.0046 0.0005 0.0000 70. C 0.1017 0.0005 0.0133 0.0092 1.3964 0.0046 0.0000 0.0089 0.0005 71. C 0.0109 0.0038 0.0097 0.0006 0.0010 0.0005 0.0089 0.0000 0.8869 72. H 0.0076 0.0012 0.0002 0.0004 0.0002 0.0000 0.0005 0.8869 0.0000 73. C 0.0091 0.0005 0.0007 0.0000 0.0046 0.0000 0.0005 1.0002 0.0035 74. H 0.0005 0.0006 0.0001 0.0000 0.0000 0.0000 0.0001 0.0031 0.0137 75. H 0.0014 0.0001 0.0002 0.0000 0.0010 0.0000 0.0003 0.0023 0.0017 76. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0015 77. C 0.0071 0.0010 0.0006 0.0000 0.0031 0.0000 0.0003 1.0050 0.0038 78. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0024 0.0012 79. H 0.0013 0.0001 0.0002 0.0000 0.0007 0.0000 0.0004 0.0025 0.0022 80. H 0.0004 0.0011 0.0002 0.0000 0.0001 0.0000 0.0001 0.0034 0.0133 81. C 0.0010 0.0005 0.0098 0.0006 0.0106 0.0039 0.9930 0.0005 0.0001 82. H 0.0001 0.0000 0.0002 0.0004 0.0077 0.0012 0.0023 0.0001 0.0001 83. C 0.0031 0.0000 0.0006 0.0000 0.0071 0.0009 0.0107 0.0002 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0010 0.0000 0.0000 85. H 0.0007 0.0000 0.0003 0.0000 0.0013 0.0001 0.0104 0.0000 0.0000 86. H 0.0001 0.0000 0.0002 0.0000 0.0003 0.0011 0.0010 0.0000 0.0000 87. C 0.0044 0.0000 0.0008 0.0000 0.0090 0.0005 0.0125 0.0001 0.0000 88. H 0.0000 0.0000 0.0002 0.0000 0.0005 0.0006 0.0012 0.0000 0.0000 89. H 0.0010 0.0000 0.0002 0.0000 0.0014 0.0001 0.0106 0.0000 0.0000 90. H 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0009 0.0000 0.0000 91. C 0.0006 0.0000 0.0036 0.0000 0.0005 0.0002 0.0083 0.0025 0.0017 92. C 0.0003 0.0000 0.0007 0.0000 0.0004 0.0001 0.0009 0.0008 0.0004 93. C 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0004 0.0004 0.0001 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 95. C 0.0002 0.0000 0.0007 0.0000 0.0002 0.0000 0.0008 0.0002 0.0001 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0002 0.0003 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0004 0.0000 0.0006 0.0000 0.0003 0.0000 0.0012 0.0006 0.0007 100. C 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0005 0.0003 0.0007 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 102. C 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0014 0.0008 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0008 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 110. C 0.0004 0.0000 0.0003 0.0000 0.0007 0.0000 0.0012 0.0001 0.0000 111. H 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0008 0.0000 0.0000 112. C 0.0007 0.0000 0.0003 0.0000 0.0005 0.0000 0.0012 0.0001 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 115. H 0.0008 0.0000 0.0004 0.0000 0.0003 0.0000 0.0004 0.0002 0.0000 116. C 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0002 0.0009 0.0002 0.0001 0.0008 0.0001 0.0000 0.0006 0.0028 2. P 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0012 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0014 0.0004 0.0003 0.0003 0.0010 0.0002 0.0001 0.0002 0.0078 62. C 0.0109 0.0002 0.0012 0.0002 0.0105 0.0001 0.0008 0.0003 0.0113 63. C 0.0125 0.0013 0.0105 0.0008 0.0110 0.0012 0.0104 0.0011 0.0090 64. C 0.0091 0.0005 0.0014 0.0002 0.0071 0.0002 0.0013 0.0004 0.0010 65. H 0.0005 0.0006 0.0001 0.0000 0.0010 0.0000 0.0001 0.0011 0.0005 66. C 0.0007 0.0001 0.0002 0.0000 0.0006 0.0000 0.0002 0.0002 0.0098 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 68. C 0.0046 0.0000 0.0010 0.0000 0.0031 0.0000 0.0007 0.0001 0.0106 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 70. C 0.0005 0.0001 0.0003 0.0000 0.0003 0.0001 0.0004 0.0001 0.9930 71. C 1.0002 0.0031 0.0023 0.0022 1.0050 0.0024 0.0025 0.0034 0.0005 72. H 0.0035 0.0137 0.0017 0.0015 0.0038 0.0012 0.0022 0.0133 0.0001 73. C 0.0000 0.9437 0.9416 0.9373 0.0107 0.0113 0.0013 0.0014 0.0001 74. H 0.9437 0.0000 0.0004 0.0006 0.0012 0.0001 0.0000 0.0005 0.0000 75. H 0.9416 0.0004 0.0000 0.0007 0.0015 0.0003 0.0003 0.0001 0.0000 76. H 0.9373 0.0006 0.0007 0.0000 0.0106 0.0012 0.0002 0.0001 0.0000 77. C 0.0107 0.0012 0.0015 0.0106 0.0000 0.9436 0.9422 0.9438 0.0002 78. H 0.0113 0.0001 0.0003 0.0012 0.9436 0.0000 0.0004 0.0004 0.0000 79. H 0.0013 0.0000 0.0003 0.0002 0.9422 0.0004 0.0000 0.0004 0.0000 80. H 0.0014 0.0005 0.0001 0.0001 0.9438 0.0004 0.0004 0.0000 0.0000 81. C 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8860 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0026 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 91. C 0.0011 0.0001 0.0000 0.0006 0.0004 0.0001 0.0001 0.0001 0.0008 92. C 0.0007 0.0002 0.0001 0.0004 0.0001 0.0000 0.0000 0.0000 0.0005 93. C 0.0004 0.0000 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0003 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0004 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0007 0.0000 0.0000 0.0009 0.0001 0.0000 0.0000 0.0000 0.0001 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0004 0.0001 0.0000 0.0011 0.0002 0.0000 0.0000 0.0001 0.0006 100. C 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 102. C 0.0006 0.0001 0.0004 0.0000 0.0009 0.0000 0.0006 0.0001 0.0000 103. H 0.0005 0.0000 0.0005 0.0000 0.0009 0.0000 0.0010 0.0000 0.0000 104. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0009 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 112. C 0.0005 0.0000 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0002 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 115. H 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0039 0.0018 0.0001 0.0000 0.0001 0.0088 0.0011 0.0004 0.0075 2. P 0.0002 0.0001 0.0001 0.0000 0.0001 0.0028 0.0002 0.0000 0.0009 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 33. C 0.0002 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 41. C 0.0004 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 42. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 43. C 0.0006 0.0004 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0010 0.0005 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 46. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0002 0.0005 0.0000 0.0006 0.0000 0.0005 0.0000 0.0006 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.0006 0.0000 0.0009 0.0000 0.0005 0.0000 0.0008 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0097 0.0014 0.0001 0.0001 0.0008 0.0019 0.0003 0.0002 0.0004 62. C 0.0023 0.0106 0.0001 0.0008 0.0002 0.0112 0.0002 0.0012 0.0002 63. C 0.0004 0.0003 0.0001 0.0005 0.0001 0.0005 0.0001 0.0004 0.0001 64. C 0.0001 0.0031 0.0000 0.0007 0.0001 0.0044 0.0000 0.0010 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0002 0.0006 0.0000 0.0003 0.0002 0.0008 0.0002 0.0002 0.0001 67. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0077 0.0071 0.0001 0.0013 0.0003 0.0090 0.0005 0.0014 0.0002 69. H 0.0012 0.0009 0.0000 0.0001 0.0011 0.0005 0.0006 0.0001 0.0000 70. C 0.0023 0.0107 0.0010 0.0104 0.0010 0.0125 0.0012 0.0106 0.0009 71. C 0.0001 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 72. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.8860 1.0026 0.0022 0.0024 0.0034 0.9995 0.0033 0.0023 0.0019 82. H 0.0000 0.0033 0.0010 0.0020 0.0132 0.0034 0.0136 0.0016 0.0013 83. C 0.0033 0.0000 0.9412 0.9420 0.9424 0.0102 0.0015 0.0013 0.0108 84. H 0.0010 0.9412 0.0000 0.0005 0.0004 0.0107 0.0001 0.0003 0.0012 85. H 0.0020 0.9420 0.0005 0.0000 0.0004 0.0013 0.0000 0.0003 0.0002 86. H 0.0132 0.9424 0.0004 0.0004 0.0000 0.0015 0.0005 0.0001 0.0001 87. C 0.0034 0.0102 0.0107 0.0013 0.0015 0.0000 0.9411 0.9422 0.9333 88. H 0.0136 0.0015 0.0001 0.0000 0.0005 0.9411 0.0000 0.0004 0.0005 89. H 0.0016 0.0013 0.0003 0.0003 0.0001 0.9422 0.0004 0.0000 0.0005 90. H 0.0013 0.0108 0.0012 0.0002 0.0001 0.9333 0.0005 0.0005 0.0000 91. C 0.0004 0.0002 0.0000 0.0000 0.0001 0.0002 0.0001 0.0001 0.0001 92. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0001 0.0002 0.0006 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 100. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0002 0.0009 0.0009 0.0000 0.0001 0.0005 0.0002 0.0000 0.0000 111. H 0.0006 0.0010 0.0003 0.0001 0.0001 0.0004 0.0000 0.0000 0.0000 112. C 0.0000 0.0012 0.0009 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 113. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 114. H 0.0000 0.0005 0.0013 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 115. H 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0009 0.0008 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0006 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0469 0.0161 0.0015 0.0005 0.0109 0.0001 0.0025 0.0010 0.0173 2. P 0.0041 0.0006 0.0002 0.0000 0.0004 0.0000 0.0002 0.0001 0.0008 3. C 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 4. C 0.0001 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 12. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0001 0.0004 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 23. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0002 0.0002 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 33. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0002 0.0007 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0007 42. H 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 43. C 0.0005 0.0004 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0003 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 47. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.9151 0.0189 0.0184 0.0008 0.0058 0.0011 0.0170 0.0009 0.0218 62. C 0.0184 0.0081 0.0005 0.0003 0.0031 0.0000 0.0006 0.0000 0.0057 63. C 0.0062 0.0011 0.0003 0.0000 0.0006 0.0000 0.0003 0.0000 0.0007 64. C 0.0006 0.0003 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0004 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0036 0.0007 0.0002 0.0000 0.0007 0.0000 0.0002 0.0000 0.0006 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0005 0.0004 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0003 69. H 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0083 0.0009 0.0004 0.0001 0.0008 0.0000 0.0002 0.0000 0.0012 71. C 0.0025 0.0008 0.0004 0.0000 0.0002 0.0000 0.0003 0.0000 0.0006 72. H 0.0017 0.0004 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0007 73. C 0.0011 0.0007 0.0004 0.0000 0.0003 0.0000 0.0007 0.0000 0.0004 74. H 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 75. H 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0006 0.0004 0.0002 0.0000 0.0004 0.0000 0.0009 0.0000 0.0011 77. C 0.0004 0.0001 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 78. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 81. C 0.0008 0.0005 0.0001 0.0000 0.0004 0.0000 0.0001 0.0000 0.0006 82. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 83. C 0.0002 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 87. C 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 88. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 1.3601 0.0129 0.0105 0.0987 0.0003 0.0131 0.0106 1.3540 92. C 1.3601 0.0000 1.3986 0.0046 0.0133 0.0093 0.1021 0.0005 0.0150 93. C 0.0129 1.3986 0.0000 0.9206 1.4304 0.0038 0.0128 0.0098 0.1019 94. H 0.0105 0.0046 0.9206 0.0000 0.0039 0.0042 0.0099 0.0007 0.0005 95. C 0.0987 0.0133 1.4304 0.0039 0.0000 0.9256 1.4257 0.0039 0.0132 96. H 0.0003 0.0093 0.0038 0.0042 0.9256 0.0000 0.0038 0.0041 0.0092 97. C 0.0131 0.1021 0.0128 0.0099 1.4257 0.0038 0.0000 0.9203 1.4018 98. H 0.0106 0.0005 0.0098 0.0007 0.0039 0.0041 0.9203 0.0000 0.0046 99. C 1.3540 0.0150 0.1019 0.0005 0.0132 0.0092 1.4018 0.0046 0.0000 100. C 0.0116 0.9921 0.0109 0.0041 0.0098 0.0006 0.0010 0.0005 0.0091 101. H 0.0022 0.0022 0.0073 0.0013 0.0002 0.0004 0.0000 0.0000 0.0003 102. C 0.0110 0.0114 0.0085 0.0007 0.0007 0.0000 0.0042 0.0000 0.0004 103. H 0.0002 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0010 0.0103 0.0013 0.0001 0.0002 0.0000 0.0009 0.0000 0.0004 105. H 0.0003 0.0012 0.0005 0.0009 0.0002 0.0000 0.0000 0.0000 0.0001 106. C 0.0115 0.0118 0.0080 0.0008 0.0009 0.0000 0.0037 0.0000 0.0004 107. H 0.0010 0.0103 0.0012 0.0001 0.0002 0.0000 0.0008 0.0000 0.0004 108. H 0.0001 0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0002 0.0015 0.0005 0.0011 0.0002 0.0000 0.0000 0.0000 0.0001 110. C 0.0115 0.0087 0.0011 0.0005 0.0097 0.0006 0.0110 0.0038 0.9920 111. H 0.0028 0.0004 0.0002 0.0000 0.0002 0.0004 0.0077 0.0013 0.0027 112. C 0.0106 0.0005 0.0045 0.0000 0.0007 0.0000 0.0091 0.0005 0.0123 113. H 0.0003 0.0001 0.0000 0.0000 0.0002 0.0000 0.0005 0.0007 0.0014 114. H 0.0011 0.0004 0.0010 0.0000 0.0002 0.0000 0.0014 0.0001 0.0105 115. H 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0008 116. C 0.0108 0.0003 0.0030 0.0000 0.0006 0.0001 0.0073 0.0010 0.0112 117. H 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0012 118. H 0.0009 0.0004 0.0008 0.0000 0.0003 0.0000 0.0014 0.0001 0.0102 119. H 0.0002 0.0001 0.0001 0.0000 0.0002 0.0000 0.0003 0.0010 0.0010 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0028 0.0020 0.0004 0.0000 0.0001 0.0002 0.0012 0.0001 0.0004 2. P 0.0021 0.0030 0.0005 0.0001 0.0001 0.0001 0.0037 0.0004 0.0038 3. C 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0006 0.0000 0.0005 4. C 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0002 0.0003 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 12. C 0.0003 0.0002 0.0001 0.0000 0.0001 0.0000 0.0011 0.0005 0.0001 13. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0007 0.0001 14. C 0.0009 0.0004 0.0017 0.0001 0.0009 0.0002 0.0005 0.0003 0.0000 15. H 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 16. H 0.0002 0.0001 0.0010 0.0000 0.0022 0.0001 0.0001 0.0003 0.0000 17. H 0.0001 0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 18. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0009 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0007 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0001 33. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 41. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 42. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0006 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0004 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0060 0.0092 0.0007 0.0001 0.0002 0.0002 0.0008 0.0002 0.0002 62. C 0.0013 0.0007 0.0003 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 63. C 0.0004 0.0000 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0003 0.0000 0.0014 0.0009 0.0001 0.0001 0.0001 0.0000 0.0000 72. H 0.0007 0.0000 0.0008 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 73. C 0.0001 0.0000 0.0006 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 75. H 0.0001 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0001 0.0000 0.0009 0.0009 0.0000 0.0000 0.0001 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0001 0.0000 0.0006 0.0010 0.0000 0.0000 0.0001 0.0000 0.0000 80. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0116 0.0022 0.0110 0.0002 0.0010 0.0003 0.0115 0.0010 0.0001 92. C 0.9921 0.0022 0.0114 0.0008 0.0103 0.0012 0.0118 0.0103 0.0008 93. C 0.0109 0.0073 0.0085 0.0001 0.0013 0.0005 0.0080 0.0012 0.0002 94. H 0.0041 0.0013 0.0007 0.0000 0.0001 0.0009 0.0008 0.0001 0.0000 95. C 0.0098 0.0002 0.0007 0.0000 0.0002 0.0002 0.0009 0.0002 0.0000 96. H 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0010 0.0000 0.0042 0.0000 0.0009 0.0000 0.0037 0.0008 0.0000 98. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0091 0.0003 0.0004 0.0000 0.0004 0.0001 0.0004 0.0004 0.0000 100. C 0.0000 0.8900 1.0014 0.0023 0.0024 0.0034 1.0008 0.0024 0.0022 101. H 0.8900 0.0000 0.0033 0.0011 0.0018 0.0133 0.0034 0.0015 0.0015 102. C 1.0014 0.0033 0.0000 0.9425 0.9408 0.9436 0.0102 0.0017 0.0107 103. H 0.0023 0.0011 0.9425 0.0000 0.0004 0.0004 0.0107 0.0003 0.0013 104. H 0.0024 0.0018 0.9408 0.0004 0.0000 0.0004 0.0014 0.0002 0.0002 105. H 0.0034 0.0133 0.9436 0.0004 0.0004 0.0000 0.0013 0.0001 0.0002 106. C 1.0008 0.0034 0.0102 0.0107 0.0014 0.0013 0.0000 0.9419 0.9344 107. H 0.0024 0.0015 0.0017 0.0003 0.0002 0.0001 0.9419 0.0000 0.0009 108. H 0.0022 0.0015 0.0107 0.0013 0.0002 0.0002 0.9344 0.0009 0.0000 109. H 0.0031 0.0132 0.0011 0.0001 0.0000 0.0004 0.9435 0.0004 0.0005 110. C 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 111. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0003 0.0042 0.0008 0.0004 0.0007 0.0002 0.0001 0.0009 0.0000 2. P 0.0011 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 33. C 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 0.0002 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 43. C 0.0000 0.0013 0.0005 0.0004 0.0001 0.0000 0.0000 0.0014 0.0011 44. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0003 45. H 0.0000 0.0005 0.0008 0.0001 0.0000 0.0000 0.0000 0.0005 0.0001 46. H 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0007 0.0042 0.0082 0.0012 0.0003 0.0002 0.0002 0.0009 0.0001 62. C 0.0001 0.0026 0.0016 0.0012 0.0001 0.0000 0.0007 0.0004 0.0000 63. C 0.0000 0.0008 0.0006 0.0004 0.0001 0.0000 0.0012 0.0002 0.0000 64. C 0.0000 0.0004 0.0000 0.0007 0.0000 0.0000 0.0008 0.0002 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0003 0.0001 0.0003 0.0000 0.0000 0.0004 0.0001 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0007 0.0003 0.0005 0.0000 0.0001 0.0003 0.0001 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0001 0.0012 0.0008 0.0012 0.0003 0.0001 0.0004 0.0001 0.0000 71. C 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0001 0.0000 0.0005 0.0000 0.0001 0.0002 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0009 0.0013 0.0002 0.0000 0.0001 0.0000 0.0002 0.0000 82. H 0.0000 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0009 0.0010 0.0012 0.0002 0.0005 0.0001 0.0009 0.0000 84. H 0.0000 0.0009 0.0003 0.0009 0.0000 0.0013 0.0001 0.0008 0.0000 85. H 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 87. C 0.0000 0.0005 0.0004 0.0001 0.0001 0.0001 0.0000 0.0001 0.0000 88. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0002 0.0115 0.0028 0.0106 0.0003 0.0011 0.0002 0.0108 0.0001 92. C 0.0015 0.0087 0.0004 0.0005 0.0001 0.0004 0.0000 0.0003 0.0001 93. C 0.0005 0.0011 0.0002 0.0045 0.0000 0.0010 0.0000 0.0030 0.0000 94. H 0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0002 0.0097 0.0002 0.0007 0.0002 0.0002 0.0001 0.0006 0.0001 96. H 0.0000 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 97. C 0.0000 0.0110 0.0077 0.0091 0.0005 0.0014 0.0002 0.0073 0.0001 98. H 0.0000 0.0038 0.0013 0.0005 0.0007 0.0001 0.0000 0.0010 0.0000 99. C 0.0001 0.9920 0.0027 0.0123 0.0014 0.0105 0.0008 0.0112 0.0012 100. C 0.0031 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 101. H 0.0132 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.9435 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.8905 0.9993 0.0028 0.0022 0.0021 1.0023 0.0022 111. H 0.0000 0.8905 0.0000 0.0038 0.0134 0.0016 0.0011 0.0038 0.0008 112. C 0.0000 0.9993 0.0038 0.0000 0.9430 0.9413 0.9366 0.0104 0.0108 113. H 0.0000 0.0028 0.0134 0.9430 0.0000 0.0004 0.0006 0.0014 0.0001 114. H 0.0000 0.0022 0.0016 0.9413 0.0004 0.0000 0.0007 0.0013 0.0003 115. H 0.0000 0.0021 0.0011 0.9366 0.0006 0.0007 0.0000 0.0105 0.0012 116. C 0.0000 1.0023 0.0038 0.0104 0.0014 0.0013 0.0105 0.0000 0.9410 117. H 0.0000 0.0022 0.0008 0.0108 0.0001 0.0003 0.0012 0.9410 0.0000 118. H 0.0000 0.0025 0.0023 0.0010 0.0000 0.0002 0.0002 0.9422 0.0005 119. H 0.0000 0.0033 0.0131 0.0017 0.0004 0.0001 0.0002 0.9431 0.0004 Atom 118 119 ---- ------ ------ 1. Sn 0.0000 0.0004 2. P 0.0000 0.0000 3. C 0.0000 0.0000 4. C 0.0000 0.0000 5. C 0.0000 0.0000 6. H 0.0000 0.0000 7. C 0.0000 0.0000 8. H 0.0000 0.0000 9. C 0.0000 0.0000 10. H 0.0000 0.0000 11. C 0.0000 0.0000 12. C 0.0000 0.0000 13. H 0.0000 0.0000 14. C 0.0000 0.0000 15. H 0.0000 0.0000 16. H 0.0000 0.0000 17. H 0.0000 0.0000 18. C 0.0000 0.0000 19. H 0.0000 0.0000 20. H 0.0000 0.0000 21. H 0.0000 0.0000 22. C 0.0000 0.0000 23. H 0.0000 0.0000 24. C 0.0000 0.0000 25. H 0.0000 0.0000 26. H 0.0000 0.0000 27. H 0.0000 0.0000 28. C 0.0000 0.0000 29. H 0.0000 0.0000 30. H 0.0000 0.0000 31. H 0.0000 0.0000 32. C 0.0000 0.0000 33. C 0.0000 0.0000 34. C 0.0000 0.0000 35. H 0.0000 0.0000 36. C 0.0000 0.0000 37. H 0.0000 0.0000 38. C 0.0000 0.0000 39. H 0.0000 0.0000 40. C 0.0000 0.0000 41. C 0.0000 0.0001 42. H 0.0000 0.0000 43. C 0.0001 0.0001 44. H 0.0000 0.0000 45. H 0.0000 0.0002 46. H 0.0000 0.0000 47. C 0.0000 0.0000 48. H 0.0000 0.0000 49. H 0.0000 0.0000 50. H 0.0000 0.0000 51. C 0.0000 0.0000 52. H 0.0000 0.0000 53. C 0.0000 0.0000 54. H 0.0000 0.0000 55. H 0.0000 0.0000 56. H 0.0000 0.0000 57. C 0.0000 0.0000 58. H 0.0000 0.0000 59. H 0.0000 0.0000 60. H 0.0000 0.0000 61. P 0.0001 0.0002 62. C 0.0001 0.0001 63. C 0.0000 0.0001 64. C 0.0000 0.0000 65. H 0.0000 0.0000 66. C 0.0000 0.0000 67. H 0.0000 0.0000 68. C 0.0000 0.0000 69. H 0.0000 0.0000 70. C 0.0000 0.0000 71. C 0.0000 0.0000 72. H 0.0000 0.0000 73. C 0.0000 0.0000 74. H 0.0000 0.0000 75. H 0.0000 0.0000 76. H 0.0000 0.0000 77. C 0.0000 0.0000 78. H 0.0000 0.0000 79. H 0.0000 0.0000 80. H 0.0000 0.0000 81. C 0.0001 0.0000 82. H 0.0000 0.0000 83. C 0.0006 0.0001 84. H 0.0011 0.0000 85. H 0.0000 0.0000 86. H 0.0000 0.0000 87. C 0.0000 0.0001 88. H 0.0000 0.0000 89. H 0.0000 0.0000 90. H 0.0000 0.0000 91. C 0.0009 0.0002 92. C 0.0004 0.0001 93. C 0.0008 0.0001 94. H 0.0000 0.0000 95. C 0.0003 0.0002 96. H 0.0000 0.0000 97. C 0.0014 0.0003 98. H 0.0001 0.0010 99. C 0.0102 0.0010 100. C 0.0000 0.0000 101. H 0.0000 0.0000 102. C 0.0000 0.0000 103. H 0.0000 0.0000 104. H 0.0000 0.0000 105. H 0.0000 0.0000 106. C 0.0000 0.0000 107. H 0.0000 0.0000 108. H 0.0000 0.0000 109. H 0.0000 0.0000 110. C 0.0025 0.0033 111. H 0.0023 0.0131 112. C 0.0010 0.0017 113. H 0.0000 0.0004 114. H 0.0002 0.0001 115. H 0.0002 0.0002 116. C 0.9422 0.9431 117. H 0.0005 0.0004 118. H 0.0000 0.0004 119. H 0.0004 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Sn 2.2970 2. P 3.0061 3. C 3.9442 4. C 4.0123 5. C 3.9639 6. H 0.9656 7. C 3.9665 8. H 0.9648 9. C 3.9641 10. H 0.9671 11. C 4.0133 12. C 3.9660 13. H 0.9556 14. C 3.9048 15. H 0.9664 16. H 0.9676 17. H 0.9679 18. C 3.9006 19. H 0.9641 20. H 0.9644 21. H 0.9683 22. C 3.9717 23. H 0.9641 24. C 3.8981 25. H 0.9685 26. H 0.9673 27. H 0.9590 28. C 3.9022 29. H 0.9624 30. H 0.9666 31. H 0.9673 32. C 3.9498 33. C 4.0099 34. C 3.9645 35. H 0.9664 36. C 3.9661 37. H 0.9645 38. C 3.9636 39. H 0.9666 40. C 4.0132 41. C 3.9816 42. H 0.9769 43. C 3.8959 44. H 0.9645 45. H 0.9666 46. H 0.9610 47. C 3.8997 48. H 0.9639 49. H 0.9656 50. H 0.9662 51. C 3.9743 52. H 0.9677 53. C 3.8990 54. H 0.9690 55. H 0.9673 56. H 0.9596 57. C 3.9032 58. H 0.9636 59. H 0.9663 60. H 0.9685 61. P 3.3503 62. C 3.9463 63. C 4.0111 64. C 3.9630 65. H 0.9660 66. C 3.9659 67. H 0.9641 68. C 3.9639 69. H 0.9667 70. C 4.0117 71. C 3.9715 72. H 0.9662 73. C 3.8978 74. H 0.9684 75. H 0.9656 76. H 0.9603 77. C 3.9019 78. H 0.9632 79. H 0.9657 80. H 0.9681 81. C 3.9653 82. H 0.9589 83. C 3.9010 84. H 0.9653 85. H 0.9655 86. H 0.9671 87. C 3.9003 88. H 0.9662 89. H 0.9663 90. H 0.9610 91. C 3.9549 92. C 4.0111 93. C 3.9634 94. H 0.9663 95. C 3.9654 96. H 0.9639 97. C 3.9632 98. H 0.9659 99. C 4.0114 100. C 3.9673 101. H 0.9611 102. C 3.9031 103. H 0.9660 104. H 0.9661 105. H 0.9677 106. C 3.8980 107. H 0.9688 108. H 0.9601 109. H 0.9691 110. C 3.9685 111. H 0.9644 112. C 3.8969 113. H 0.9678 114. H 0.9658 115. H 0.9595 116. C 3.8997 117. H 0.9613 118. H 0.9655 119. H 0.9674 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.6403 0.0237 0.0024 -0.0007 0.0000 -0.0005 0.0000 0.0008 2. P 0.6403 0.0000 0.8083 -0.0002 0.0157 0.0002 0.0013 0.0002 0.0149 3. C 0.0237 0.8083 0.0000 1.1219 0.0236 0.0025 -0.0423 -0.0001 0.0251 4. C 0.0024 -0.0002 1.1219 0.0000 1.1381 0.0270 0.0264 0.0071 -0.0451 5. C -0.0007 0.0157 0.0236 1.1381 0.0000 0.8067 1.1328 0.0020 0.0148 6. H 0.0000 0.0002 0.0025 0.0270 0.8067 0.0000 0.0222 -0.0043 0.0028 7. C -0.0005 0.0013 -0.0423 0.0264 1.1328 0.0222 0.0000 0.7853 1.1408 8. H 0.0000 0.0002 -0.0001 0.0071 0.0020 -0.0043 0.7853 0.0000 0.0024 9. C 0.0008 0.0149 0.0251 -0.0451 0.0148 0.0028 1.1408 0.0024 0.0000 10. H 0.0001 0.0002 0.0025 0.0009 0.0028 0.0001 0.0225 -0.0043 0.8060 11. C -0.0045 -0.0050 1.1298 0.0254 -0.0444 0.0008 0.0279 0.0071 1.1322 12. C -0.0017 -0.0095 0.0114 0.8566 0.0082 -0.0005 0.0090 -0.0003 0.0004 13. H -0.0011 0.0510 -0.0010 0.0165 0.0031 -0.0004 0.0001 0.0000 0.0000 14. C 0.0109 -0.0021 -0.0064 0.0036 -0.0050 -0.0007 -0.0003 0.0000 0.0001 15. H -0.0004 0.0003 -0.0002 -0.0043 0.0001 -0.0011 0.0000 0.0000 0.0000 16. H -0.0005 -0.0003 0.0003 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 17. H 0.0276 0.0127 0.0016 -0.0021 -0.0003 0.0001 0.0000 0.0000 0.0000 18. C 0.0003 0.0025 0.0060 -0.0039 -0.0145 0.0023 0.0002 0.0000 0.0000 19. H 0.0000 0.0003 -0.0002 -0.0026 -0.0006 -0.0001 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0002 0.0002 0.0003 0.0003 0.0000 0.0000 0.0000 21. H 0.0000 0.0003 0.0000 -0.0013 -0.0008 -0.0024 0.0001 0.0000 0.0000 22. C 0.0080 -0.0199 0.0134 0.0099 0.0005 0.0000 0.0091 -0.0004 0.0096 23. H 0.0209 0.0030 -0.0115 0.0008 0.0000 0.0000 -0.0003 0.0000 0.0073 24. C 0.0007 -0.0012 0.0010 -0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0100 25. H 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 26. H 0.0001 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 27. H 0.0000 0.0023 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 28. C 0.0067 0.0007 0.0027 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0146 29. H 0.0162 0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 30. H -0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 31. H -0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 32. C -0.0123 0.8037 -0.0387 0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 33. C -0.0104 -0.0066 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0011 0.0140 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C -0.0001 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C -0.0002 0.0149 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0043 -0.0064 -0.0137 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 41. C 0.0175 -0.0279 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. H 0.1022 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C -0.0103 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0019 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0064 0.0103 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C -0.0035 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0024 -0.0103 -0.0123 -0.0040 -0.0006 0.0000 0.0001 0.0000 0.0000 52. H 0.0040 0.0168 -0.0108 -0.0059 -0.0005 0.0000 -0.0001 0.0000 -0.0001 53. C 0.0001 -0.0023 -0.0042 -0.0045 0.0002 -0.0001 0.0006 0.0001 0.0005 54. H 0.0000 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 55. H 0.0000 0.0001 -0.0003 -0.0009 -0.0006 -0.0001 -0.0001 0.0000 0.0001 56. H 0.0000 0.0015 0.0083 0.0036 0.0030 0.0000 0.0032 0.0000 0.0054 57. C 0.0000 -0.0008 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 58. H -0.0001 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.8911 -0.0226 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. C -0.0131 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0009 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C -0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C -0.0009 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H -0.0026 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0231 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0102 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0283 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C -0.0233 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0003 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0026 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C -0.0033 -0.0066 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H -0.0059 -0.0036 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0002 -0.0081 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0001 -0.0010 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 108. H -0.0005 0.0213 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H -0.0019 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 -0.0045 -0.0017 -0.0011 0.0109 -0.0004 -0.0005 0.0276 0.0003 2. P 0.0002 -0.0050 -0.0095 0.0510 -0.0021 0.0003 -0.0003 0.0127 0.0025 3. C 0.0025 1.1298 0.0114 -0.0010 -0.0064 -0.0002 0.0003 0.0016 0.0060 4. C 0.0009 0.0254 0.8566 0.0165 0.0036 -0.0043 0.0010 -0.0021 -0.0039 5. C 0.0028 -0.0444 0.0082 0.0031 -0.0050 0.0001 0.0001 -0.0003 -0.0145 6. H 0.0001 0.0008 -0.0005 -0.0004 -0.0007 -0.0011 0.0001 0.0001 0.0023 7. C 0.0225 0.0279 0.0090 0.0001 -0.0003 0.0000 0.0000 0.0000 0.0002 8. H -0.0043 0.0071 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.8060 1.1322 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0257 0.0000 0.0099 0.0003 -0.0002 0.0001 0.0000 -0.0002 -0.0002 12. C 0.0000 0.0099 0.0000 0.7910 0.8378 0.0154 0.0185 0.0184 0.8484 13. H 0.0000 0.0003 0.7910 0.0000 0.0117 -0.0014 -0.0007 -0.0003 0.0158 14. C 0.0000 -0.0002 0.8378 0.0117 0.0000 0.8015 0.7991 0.7960 -0.0074 15. H 0.0000 0.0001 0.0154 -0.0014 0.8015 0.0000 0.0089 0.0115 -0.0030 16. H 0.0000 0.0000 0.0185 -0.0007 0.7991 0.0089 0.0000 0.0134 -0.0015 17. H 0.0000 -0.0002 0.0184 -0.0003 0.7960 0.0115 0.0134 0.0000 0.0019 18. C 0.0000 -0.0002 0.8484 0.0158 -0.0074 -0.0030 -0.0015 0.0019 0.0000 19. H 0.0000 0.0000 0.0191 0.0005 0.0007 0.0001 0.0001 0.0001 0.7995 20. H 0.0000 0.0000 0.0198 -0.0008 -0.0038 0.0002 -0.0032 0.0002 0.7983 21. H 0.0000 0.0000 0.0154 -0.0012 -0.0024 -0.0030 0.0000 0.0002 0.7990 22. C 0.0005 0.8514 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H -0.0009 0.0063 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C -0.0015 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H -0.0031 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0002 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C -0.0007 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0002 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H -0.0028 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 -0.0133 0.0006 -0.0010 0.0001 0.0000 0.0000 -0.0002 0.0000 33. C 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 -0.0013 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. H 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 -0.0022 -0.0017 0.0003 0.0001 0.0000 0.0000 0.0000 0.0002 52. H 0.0000 -0.0008 -0.0039 0.0028 0.0005 0.0000 0.0000 0.0000 -0.0012 53. C -0.0001 -0.0005 -0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 54. H 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0018 56. H -0.0001 0.0082 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 57. C 0.0000 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 58. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0001 -0.0001 0.0003 -0.0016 0.0000 0.0000 0.0050 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 92. C 0.0000 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 -0.0001 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 -0.0005 0.0018 -0.0033 0.0000 0.0020 -0.0008 0.0000 101. H 0.0000 0.0000 -0.0015 0.0001 -0.0011 -0.0001 0.0002 -0.0002 0.0001 102. C 0.0000 0.0000 0.0001 0.0000 -0.0016 0.0000 -0.0028 0.0003 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 104. H 0.0000 0.0000 0.0006 0.0001 -0.0033 0.0001 -0.0062 0.0002 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 106. C 0.0000 0.0000 -0.0011 0.0074 -0.0005 0.0000 -0.0004 0.0002 0.0002 107. H 0.0000 0.0000 0.0046 0.0080 0.0005 0.0000 -0.0019 0.0002 -0.0017 108. H 0.0000 0.0000 -0.0007 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0000 0.0000 0.0080 0.0209 0.0007 0.0002 0.0001 0.0000 2. P 0.0003 0.0000 0.0003 -0.0199 0.0030 -0.0012 0.0003 0.0002 0.0023 3. C -0.0002 0.0002 0.0000 0.0134 -0.0115 0.0010 0.0000 0.0002 0.0006 4. C -0.0026 0.0002 -0.0013 0.0099 0.0008 -0.0003 0.0000 0.0000 0.0000 5. C -0.0006 0.0003 -0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 6. H -0.0001 0.0003 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0001 0.0091 -0.0003 -0.0001 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0096 0.0073 -0.0100 0.0011 0.0002 -0.0003 10. H 0.0000 0.0000 0.0000 0.0005 -0.0009 -0.0015 -0.0031 0.0002 0.0002 11. C 0.0000 0.0000 0.0000 0.8514 0.0063 0.0021 -0.0040 0.0006 -0.0015 12. C 0.0191 0.0198 0.0154 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 13. H 0.0005 -0.0008 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0007 -0.0038 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0001 0.0002 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0001 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0001 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.7995 0.7983 0.7990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0093 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0093 0.0000 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0107 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.7728 0.8430 0.0156 0.0189 0.0201 23. H 0.0000 0.0000 0.0000 0.7728 0.0000 -0.0052 0.0020 -0.0030 -0.0042 24. C 0.0000 0.0000 0.0000 0.8430 -0.0052 0.0000 0.8004 0.7996 0.8002 25. H 0.0000 0.0000 0.0000 0.0156 0.0020 0.8004 0.0000 0.0095 0.0115 26. H 0.0000 0.0000 0.0000 0.0189 -0.0030 0.7996 0.0095 0.0000 0.0127 27. H 0.0000 0.0000 0.0000 0.0201 -0.0042 0.8002 0.0115 0.0127 0.0000 28. C 0.0000 0.0000 0.0000 0.8434 -0.0068 -0.0068 -0.0026 -0.0024 0.0017 29. H 0.0000 0.0000 0.0000 0.0179 -0.0042 0.0015 0.0001 0.0001 0.0001 30. H 0.0000 0.0000 0.0000 0.0190 -0.0029 -0.0038 0.0001 -0.0033 0.0002 31. H 0.0000 0.0000 0.0000 0.0157 0.0020 -0.0027 -0.0020 0.0000 0.0001 32. C 0.0000 0.0000 0.0000 -0.0118 -0.0057 -0.0039 0.0000 -0.0002 0.0064 33. C 0.0000 0.0000 0.0000 -0.0044 -0.0066 -0.0048 0.0000 -0.0009 0.0026 34. C 0.0000 0.0000 0.0000 -0.0011 -0.0010 -0.0003 0.0000 -0.0007 0.0031 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 36. C 0.0000 0.0000 0.0000 0.0002 -0.0002 0.0001 0.0000 -0.0002 0.0042 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0001 0.0000 0.0065 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 40. C -0.0001 0.0000 0.0000 -0.0024 -0.0014 -0.0007 -0.0002 0.0001 0.0079 41. C 0.0000 0.0000 0.0000 -0.0012 -0.0067 -0.0003 0.0000 0.0005 0.0000 42. H 0.0000 0.0000 0.0000 0.0005 0.0012 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0003 -0.0014 -0.0002 0.0000 -0.0021 -0.0001 48. H 0.0000 0.0000 0.0000 0.0019 0.0018 -0.0019 0.0000 -0.0044 0.0001 49. H 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0007 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0008 52. H 0.0010 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C -0.0018 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0001 0.0000 0.0005 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 55. H -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0001 0.0000 0.0000 0.0007 0.0000 0.0004 -0.0001 0.0000 -0.0002 57. C -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0000 0.0000 -0.0002 -0.0012 0.0000 0.0000 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0001 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0067 0.0162 -0.0003 -0.0002 -0.0123 -0.0104 0.0011 0.0000 -0.0001 2. P 0.0007 0.0008 0.0002 0.0003 0.8037 -0.0066 0.0140 0.0002 0.0010 3. C 0.0027 -0.0002 0.0002 0.0000 -0.0387 0.0001 -0.0001 0.0000 0.0000 4. C -0.0002 0.0000 0.0000 0.0000 0.0010 -0.0001 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C -0.0146 -0.0009 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 10. H -0.0007 0.0002 0.0002 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0004 -0.0024 0.0004 -0.0030 -0.0133 0.0003 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0001 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.8434 0.0179 0.0190 0.0157 -0.0118 -0.0044 -0.0011 0.0000 0.0002 23. H -0.0068 -0.0042 -0.0029 0.0020 -0.0057 -0.0066 -0.0010 0.0000 -0.0002 24. C -0.0068 0.0015 -0.0038 -0.0027 -0.0039 -0.0048 -0.0003 -0.0002 0.0001 25. H -0.0026 0.0001 0.0001 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 26. H -0.0024 0.0001 -0.0033 0.0000 -0.0002 -0.0009 -0.0007 -0.0001 -0.0002 27. H 0.0017 0.0001 0.0002 0.0001 0.0064 0.0026 0.0031 0.0000 0.0042 28. C 0.0000 0.7969 0.7999 0.7995 0.0004 0.0003 0.0000 0.0000 0.0000 29. H 0.7969 0.0000 0.0101 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.7999 0.0101 0.0000 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.7995 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0004 0.0000 0.0000 0.0000 0.0000 1.1258 0.0249 0.0024 -0.0413 33. C 0.0003 0.0000 0.0000 0.0000 1.1258 0.0000 1.1340 0.0262 0.0251 34. C 0.0000 0.0000 0.0000 0.0000 0.0249 1.1340 0.0000 0.8069 1.1358 35. H 0.0000 0.0000 0.0000 0.0000 0.0024 0.0262 0.8069 0.0000 0.0225 36. C 0.0000 0.0000 0.0000 0.0000 -0.0413 0.0251 1.1358 0.0225 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0070 0.0026 -0.0043 0.7854 38. C 0.0000 0.0000 0.0000 0.0000 0.0247 -0.0454 0.0151 0.0028 1.1388 39. H 0.0000 0.0000 0.0000 0.0000 0.0025 0.0009 0.0028 0.0001 0.0224 40. C 0.0000 0.0000 0.0000 0.0000 1.1217 0.0292 -0.0462 0.0008 0.0268 41. C 0.0000 -0.0001 0.0002 0.0000 0.0102 0.8614 0.0109 -0.0006 0.0093 42. H 0.0002 0.0001 0.0000 0.0000 -0.0044 0.0148 0.0035 -0.0005 0.0001 43. C 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0043 -0.0066 -0.0008 -0.0002 44. H 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0044 0.0002 -0.0014 -0.0001 45. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0018 0.0001 0.0001 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0010 -0.0001 0.0001 0.0000 47. C 0.0002 0.0000 -0.0012 0.0000 0.0058 -0.0026 -0.0148 0.0021 0.0003 48. H -0.0012 0.0000 -0.0025 0.0000 -0.0002 -0.0024 -0.0006 0.0000 0.0000 49. H -0.0001 0.0000 0.0000 0.0000 0.0002 0.0005 0.0003 0.0003 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0009 -0.0022 0.0001 51. C 0.0000 0.0000 0.0000 0.0000 0.0126 0.0097 0.0005 0.0000 0.0091 52. H 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0004 -0.0001 0.0000 -0.0003 53. C 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0003 0.0000 0.0000 -0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0002 0.0000 0.0000 0.0001 58. H 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 61. P 0.0001 -0.0001 0.0000 0.0000 -0.0008 0.0004 -0.0002 0.0000 0.0000 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 -0.0002 0.0000 0.0043 0.0175 0.1022 -0.0103 0.0007 0.0019 2. P 0.0002 0.0149 0.0002 -0.0064 -0.0279 0.0286 -0.0002 0.0000 -0.0001 3. C 0.0000 -0.0002 0.0000 -0.0137 0.0003 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 -0.0002 0.0000 -0.0013 0.0002 -0.0003 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0001 0.0000 -0.0024 -0.0012 0.0005 0.0001 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 -0.0014 -0.0067 0.0012 0.0007 0.0000 0.0000 24. C 0.0001 0.0002 -0.0001 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0065 -0.0001 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C -0.0001 0.0247 0.0025 1.1217 0.0102 -0.0044 -0.0051 -0.0001 0.0003 33. C 0.0070 -0.0454 0.0009 0.0292 0.8614 0.0148 0.0043 -0.0044 0.0018 34. C 0.0026 0.0151 0.0028 -0.0462 0.0109 0.0035 -0.0066 0.0002 0.0001 35. H -0.0043 0.0028 0.0001 0.0008 -0.0006 -0.0005 -0.0008 -0.0014 0.0001 36. C 0.7854 1.1388 0.0224 0.0268 0.0093 0.0001 -0.0002 -0.0001 0.0000 37. H 0.0000 0.0026 -0.0042 0.0071 -0.0003 0.0000 0.0000 0.0000 0.0000 38. C 0.0026 0.0000 0.8056 1.1369 0.0005 0.0000 0.0000 0.0000 0.0000 39. H -0.0042 0.8056 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0071 1.1369 0.0257 0.0000 0.0099 0.0000 -0.0002 0.0001 0.0000 41. C -0.0003 0.0005 0.0000 0.0099 0.0000 0.7740 0.8471 0.0173 0.0215 42. H 0.0000 0.0000 0.0000 0.0000 0.7740 0.0000 0.0102 -0.0006 -0.0011 43. C 0.0000 0.0000 0.0000 -0.0002 0.8471 0.0102 0.0000 0.7986 0.8005 44. H 0.0000 0.0000 0.0000 0.0001 0.0173 -0.0006 0.7986 0.0000 0.0100 45. H 0.0000 0.0000 0.0000 0.0000 0.0215 -0.0011 0.8005 0.0100 0.0000 46. H 0.0000 0.0000 0.0000 0.0001 0.0199 -0.0008 0.7993 0.0107 0.0150 47. C 0.0000 0.0000 0.0000 -0.0002 0.8518 0.0138 -0.0077 -0.0034 0.0004 48. H 0.0000 0.0000 0.0000 0.0000 0.0194 0.0003 0.0007 0.0001 0.0001 49. H 0.0000 0.0000 0.0000 0.0000 0.0211 -0.0008 -0.0029 0.0002 -0.0015 50. H 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0007 -0.0026 -0.0028 0.0001 51. C -0.0004 0.0099 0.0005 0.8484 -0.0001 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0066 -0.0009 0.0068 -0.0001 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 -0.0100 -0.0015 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0011 -0.0032 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0002 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 -0.0004 0.0002 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 -0.0147 -0.0007 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 -0.0012 0.0002 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0002 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0006 -0.0028 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0000 0.0000 -0.0001 -0.0152 0.0063 -0.0045 -0.0001 0.0043 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0002 0.0000 -0.0002 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0004 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0001 -0.0004 0.0000 0.0035 82. H 0.0000 0.0000 0.0000 0.0000 0.0030 0.0018 0.0030 0.0000 0.0059 83. C 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0009 0.0000 0.0018 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0003 85. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0003 0.0000 -0.0008 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 -0.0001 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 91. C 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0006 0.0001 -0.0001 0.0000 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0004 -0.0001 -0.0003 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0041 0.0001 0.0042 111. H 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0020 -0.0002 0.0023 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0007 -0.0024 0.0036 117. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0047 -0.0027 0.0025 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 -0.0004 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0064 -0.0035 0.0004 0.0008 0.0004 0.0024 0.0040 0.0001 0.0000 2. P 0.0103 0.0019 0.0005 0.0002 0.0003 -0.0103 0.0168 -0.0023 0.0005 3. C -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0108 -0.0042 -0.0001 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0059 -0.0045 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0005 0.0002 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0006 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 -0.0001 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 11. C 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0022 -0.0008 -0.0005 -0.0002 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0039 -0.0004 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0028 0.0001 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0012 -0.0001 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0010 -0.0018 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0003 0.0019 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 23. H -0.0001 -0.0014 0.0018 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 24. C 0.0000 -0.0002 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0001 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 26. H 0.0000 -0.0021 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0008 0.0000 0.0005 -0.0001 28. C 0.0000 0.0002 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 -0.0012 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0020 0.0058 -0.0002 0.0002 0.0000 0.0126 -0.0146 0.0008 0.0000 33. C -0.0010 -0.0026 -0.0024 0.0005 -0.0014 0.0097 0.0004 -0.0003 0.0000 34. C -0.0001 -0.0148 -0.0006 0.0003 -0.0009 0.0005 -0.0001 0.0000 0.0000 35. H 0.0001 0.0021 0.0000 0.0003 -0.0022 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0003 0.0000 0.0000 0.0001 0.0091 -0.0003 -0.0001 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0066 -0.0100 0.0011 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0009 -0.0015 -0.0032 40. C 0.0001 -0.0002 0.0000 0.0000 0.0000 0.8484 0.0068 0.0013 -0.0040 41. C 0.0199 0.8518 0.0194 0.0211 0.0163 -0.0001 -0.0001 0.0000 0.0000 42. H -0.0008 0.0138 0.0003 -0.0008 -0.0007 0.0000 0.0000 0.0000 0.0000 43. C 0.7993 -0.0077 0.0007 -0.0029 -0.0026 0.0000 0.0000 0.0000 0.0000 44. H 0.0107 -0.0034 0.0001 0.0002 -0.0028 0.0000 0.0000 0.0000 0.0000 45. H 0.0150 0.0004 0.0001 -0.0015 0.0001 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 0.0018 0.0001 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 47. C 0.0018 0.0000 0.7988 0.7973 0.7975 0.0000 0.0000 0.0000 0.0000 48. H 0.0001 0.7988 0.0000 0.0088 0.0103 0.0000 0.0000 0.0000 0.0000 49. H 0.0001 0.7973 0.0088 0.0000 0.0098 0.0000 0.0000 0.0000 0.0000 50. H 0.0002 0.7975 0.0103 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7713 0.8448 0.0156 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.7713 0.0000 -0.0048 0.0017 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.8448 -0.0048 0.0000 0.8004 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.0017 0.8004 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0026 0.7996 0.0095 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 -0.0043 0.8003 0.0118 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.8437 -0.0082 -0.0083 -0.0026 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0036 0.0007 0.0001 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 -0.0029 -0.0040 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0015 -0.0027 -0.0020 61. P 0.0136 0.0002 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 62. C -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C -0.0003 0.0004 0.0000 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 -0.0019 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0001 -0.0001 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 -0.0019 0.0000 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 101. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0004 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 108. H -0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 -0.0001 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.8911 -0.0131 0.0009 2. P 0.0001 0.0015 -0.0008 0.0024 -0.0001 0.0004 -0.0226 0.0030 -0.0001 3. C -0.0003 0.0083 0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 4. C -0.0009 0.0036 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C -0.0006 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C -0.0001 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0001 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 12. C 0.0005 0.0001 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 13. H 0.0001 0.0000 0.0004 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 18. C -0.0018 -0.0001 0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 19. H -0.0038 0.0001 -0.0005 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 24. C 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0002 0.0006 0.0027 -0.0002 0.0002 0.0000 -0.0008 0.0000 0.0000 33. C 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0002 -0.0004 -0.0147 -0.0012 0.0002 0.0006 0.0000 0.0000 0.0000 39. H 0.0002 0.0002 -0.0007 0.0002 0.0002 -0.0028 0.0000 0.0000 0.0000 40. C 0.0006 -0.0014 -0.0007 -0.0029 0.0003 -0.0030 -0.0001 0.0000 0.0000 41. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0002 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0002 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0002 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0003 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0187 0.0205 0.8437 0.0187 0.0191 0.0154 0.0000 0.0000 0.0000 52. H -0.0026 -0.0043 -0.0082 -0.0036 -0.0029 0.0015 -0.0001 0.0000 0.0000 53. C 0.7996 0.8003 -0.0083 0.0007 -0.0040 -0.0027 0.0000 0.0000 0.0000 54. H 0.0095 0.0118 -0.0026 0.0001 0.0000 -0.0020 0.0000 0.0000 0.0000 55. H 0.0000 0.0126 -0.0027 0.0001 -0.0037 0.0000 0.0000 0.0000 0.0000 56. H 0.0126 0.0000 0.0016 0.0001 0.0002 0.0002 0.0000 0.0000 0.0000 57. C -0.0027 0.0016 0.0000 0.7999 0.8001 0.7999 0.0000 0.0000 0.0000 58. H 0.0001 0.0001 0.7999 0.0000 0.0100 0.0099 0.0000 0.0000 0.0000 59. H -0.0037 0.0002 0.8001 0.0100 0.0000 0.0100 0.0000 0.0000 0.0000 60. H 0.0000 0.0002 0.7999 0.0099 0.0100 0.0000 0.0000 0.0000 0.0000 61. P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8203 -0.0047 62. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8203 0.0000 1.1165 63. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 1.1165 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.0238 1.1375 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0024 0.0260 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0420 0.0286 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 0.0070 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 0.0223 -0.0459 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0025 0.0009 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 1.1231 0.0255 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0100 0.8522 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 -0.0145 0.0044 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.0005 0.0037 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0041 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0001 -0.0053 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0036 -0.0001 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0003 -0.0030 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0004 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0025 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0134 0.0096 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0420 -0.0022 0.0001 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0036 -0.0002 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0002 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0002 -0.0003 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0001 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0001 0.0001 91. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 -0.0437 -0.0066 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0003 0.0003 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 -0.0001 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 -0.0002 -0.0001 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 99. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0095 -0.0007 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0007 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0012 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0001 0.0002 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 -0.0010 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 106. C 0.0000 0.0000 0.0002 -0.0005 0.0000 0.0000 -0.0006 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 108. H 0.0000 0.0000 -0.0011 -0.0016 0.0000 0.0000 0.0010 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0111 -0.0017 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.0087 -0.0010 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0053 -0.0007 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0001 -0.0002 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0002 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0086 0.0094 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.0004 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0003 0.0000 -0.0001 0.0000 0.0002 0.0001 -0.0005 -0.0009 -0.0026 2. P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0003 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0162 0.0003 0.0009 0.0002 0.0153 0.0002 0.0014 -0.0194 0.0093 62. C 0.0238 0.0024 -0.0420 -0.0001 0.0223 0.0025 1.1231 0.0100 -0.0145 63. C 1.1375 0.0260 0.0286 0.0070 -0.0459 0.0009 0.0255 0.8522 0.0044 64. C 0.0000 0.8055 1.1344 0.0021 0.0149 0.0028 -0.0441 0.0095 0.0070 65. H 0.8055 0.0000 0.0222 -0.0042 0.0027 0.0001 0.0009 0.0003 -0.0009 66. C 1.1344 0.0222 0.0000 0.7851 1.1382 0.0225 0.0279 0.0090 -0.0003 67. H 0.0021 -0.0042 0.7851 0.0000 0.0023 -0.0043 0.0070 -0.0004 0.0000 68. C 0.0149 0.0027 1.1382 0.0023 0.0000 0.8061 1.1328 0.0005 -0.0001 69. H 0.0028 0.0001 0.0225 -0.0043 0.8061 0.0000 0.0260 0.0000 0.0000 70. C -0.0441 0.0009 0.0279 0.0070 1.1328 0.0260 0.0000 0.0099 0.0003 71. C 0.0095 0.0003 0.0090 -0.0004 0.0005 0.0000 0.0099 0.0000 0.7692 72. H 0.0070 -0.0009 -0.0003 0.0000 -0.0001 0.0000 0.0003 0.7692 0.0000 73. C -0.0087 -0.0014 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.8430 -0.0051 74. H 0.0010 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.0019 75. H 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0039 76. H -0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0026 -0.0058 77. C -0.0147 -0.0007 0.0001 0.0000 0.0000 0.0000 -0.0003 0.8443 -0.0084 78. H -0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 -0.0023 79. H 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 -0.0046 80. H 0.0002 -0.0030 0.0001 0.0000 0.0000 0.0000 0.0000 0.0156 0.0018 81. C 0.0004 0.0000 0.0090 -0.0004 0.0098 0.0004 0.8551 -0.0001 0.0000 82. H 0.0000 0.0000 0.0001 0.0000 0.0036 -0.0005 0.0140 0.0000 0.0000 83. C 0.0000 0.0000 0.0001 0.0000 -0.0146 -0.0005 -0.0011 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0003 -0.0019 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0005 0.0000 0.0000 86. H 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0027 -0.0025 0.0000 0.0000 87. C 0.0000 0.0000 -0.0001 0.0000 -0.0099 -0.0012 0.0002 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0029 -0.0036 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0002 -0.0020 0.0000 0.0000 91. C -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0008 -0.0098 -0.0089 92. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0027 -0.0042 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0003 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0014 -0.0014 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0045 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0009 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0069 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0001 0.0000 0.0001 0.0000 -0.0006 0.0000 -0.0049 0.0001 -0.0001 111. H 0.0000 0.0000 -0.0001 0.0000 -0.0006 0.0000 -0.0069 0.0000 0.0000 112. C 0.0004 -0.0001 0.0004 0.0001 -0.0003 -0.0001 -0.0056 0.0000 0.0000 113. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 -0.0002 0.0000 -0.0004 -0.0001 -0.0006 0.0000 0.0000 115. H 0.0057 -0.0001 0.0033 0.0000 0.0029 0.0000 0.0032 0.0011 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 0.0000 0.0000 0.0001 0.0006 0.0004 0.0000 0.0000 -0.0015 2. P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 42. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P -0.0033 0.0005 0.0002 -0.0024 -0.0002 0.0017 -0.0001 0.0004 -0.0229 62. C -0.0005 0.0000 0.0002 -0.0001 0.0036 -0.0003 0.0002 0.0000 0.0134 63. C 0.0037 -0.0041 0.0006 -0.0053 -0.0001 -0.0030 0.0004 -0.0025 0.0096 64. C -0.0087 0.0010 0.0002 -0.0004 -0.0147 -0.0011 0.0002 0.0002 0.0004 65. H -0.0014 -0.0029 0.0001 0.0003 -0.0007 0.0002 0.0002 -0.0030 0.0000 66. C -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0090 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 70. C -0.0003 0.0000 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.8551 71. C 0.8430 0.0159 0.0184 0.0026 0.8443 0.0186 0.0193 0.0156 -0.0001 72. H -0.0051 0.0019 -0.0039 -0.0058 -0.0084 -0.0023 -0.0046 0.0018 0.0000 73. C 0.0000 0.8003 0.7991 0.7816 -0.0078 0.0006 -0.0035 -0.0027 0.0000 74. H 0.8003 0.0000 0.0095 0.0058 -0.0028 0.0001 0.0000 -0.0023 0.0000 75. H 0.7991 0.0095 0.0000 0.0063 -0.0023 0.0001 -0.0030 0.0000 0.0000 76. H 0.7816 0.0058 0.0063 0.0000 0.0066 0.0000 0.0003 0.0002 0.0000 77. C -0.0078 -0.0028 -0.0023 0.0066 0.0000 0.8007 0.7986 0.7996 0.0000 78. H 0.0006 0.0001 0.0001 0.0000 0.8007 0.0000 0.0097 0.0103 0.0000 79. H -0.0035 0.0000 -0.0030 0.0003 0.7986 0.0097 0.0000 0.0099 0.0000 80. H -0.0027 -0.0023 0.0000 0.0002 0.7996 0.0103 0.0099 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7943 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8436 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8427 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 91. C -0.0038 -0.0001 -0.0002 -0.0047 0.0003 0.0000 0.0000 0.0000 0.0006 92. C -0.0035 0.0000 -0.0007 -0.0046 0.0001 0.0000 0.0000 0.0000 0.0000 93. C 0.0002 0.0000 -0.0005 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 94. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0004 0.0000 -0.0002 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0003 -0.0001 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 98. H -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 99. C -0.0003 -0.0002 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0002 100. C -0.0003 0.0000 0.0004 0.0001 -0.0001 0.0000 0.0002 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0005 0.0000 -0.0017 0.0002 0.0005 0.0000 -0.0027 0.0000 0.0000 103. H 0.0006 0.0000 -0.0031 0.0004 0.0003 0.0003 -0.0053 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 105. H -0.0003 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0005 111. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0061 112. C 0.0011 -0.0002 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0008 113. H -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 115. H 0.0011 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0231 0.0024 0.0000 0.0001 0.0001 0.0102 -0.0005 0.0009 0.0283 2. P 0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0004 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0030 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 42. H 0.0018 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 43. C 0.0030 0.0009 -0.0003 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0059 0.0018 -0.0003 -0.0008 0.0000 -0.0001 0.0000 0.0000 0.0000 46. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. C -0.0006 0.0000 0.0000 -0.0019 0.0000 0.0001 0.0000 -0.0019 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 49. H 0.0000 -0.0018 0.0001 -0.0040 0.0000 -0.0016 0.0000 -0.0039 0.0001 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0420 0.0023 0.0007 0.0001 0.0003 -0.0034 0.0004 0.0001 0.0024 62. C -0.0022 0.0036 -0.0002 0.0002 0.0000 0.0002 -0.0001 0.0002 0.0001 63. C 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0001 0.0001 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0036 -0.0146 -0.0004 0.0002 0.0002 -0.0099 0.0008 0.0002 -0.0005 69. H -0.0005 -0.0005 0.0003 0.0002 -0.0027 -0.0012 -0.0029 0.0002 0.0002 70. C 0.0140 -0.0011 -0.0019 0.0005 -0.0025 0.0002 -0.0036 0.0006 -0.0020 71. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.7943 0.8436 0.0192 0.0197 0.0155 0.8427 0.0163 0.0186 0.0175 82. H 0.0000 0.0151 -0.0001 -0.0007 -0.0010 0.0131 -0.0009 -0.0012 -0.0005 83. C 0.0151 0.0000 0.8001 0.7985 0.7990 -0.0075 -0.0031 -0.0027 0.0022 84. H -0.0001 0.8001 0.0000 0.0101 0.0100 0.0017 0.0001 0.0001 0.0001 85. H -0.0007 0.7985 0.0101 0.0000 0.0097 -0.0029 0.0000 -0.0030 0.0001 86. H -0.0010 0.7990 0.0100 0.0097 0.0000 -0.0027 -0.0023 0.0000 0.0002 87. C 0.0131 -0.0075 0.0017 -0.0029 -0.0027 0.0000 0.7990 0.7989 0.7947 88. H -0.0009 -0.0031 0.0001 0.0000 -0.0023 0.7990 0.0000 0.0093 0.0098 89. H -0.0012 -0.0027 0.0001 -0.0030 0.0000 0.7989 0.0093 0.0000 0.0108 90. H -0.0005 0.0022 0.0001 0.0001 0.0002 0.7947 0.0098 0.0108 0.0000 91. C -0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0002 0.0001 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0005 0.0001 0.0067 -0.0001 -0.0001 0.0002 0.0000 0.0000 0.0000 111. H 0.0005 -0.0042 0.0030 -0.0006 0.0001 0.0006 0.0000 0.0000 0.0000 112. C 0.0000 -0.0007 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 -0.0026 -0.0043 0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0000 115. H 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0001 0.0000 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 -0.0026 -0.0050 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0233 0.0003 -0.0004 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0026 2. P -0.0022 -0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 42. H -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 43. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 44. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0003 46. H 0.0056 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.8123 -0.0081 0.0145 0.0003 0.0005 0.0002 0.0142 0.0002 -0.0064 62. C -0.0437 0.0003 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0095 63. C -0.0066 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0007 64. C -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 71. C -0.0098 -0.0027 -0.0004 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0014 72. H -0.0089 -0.0042 -0.0003 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0014 73. C -0.0038 -0.0035 0.0002 -0.0001 0.0004 0.0001 0.0003 -0.0001 -0.0003 74. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 75. H -0.0002 -0.0007 -0.0005 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 76. H -0.0047 -0.0046 -0.0023 0.0000 -0.0012 0.0001 -0.0009 -0.0002 -0.0016 77. C 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 82. H -0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 83. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0000 1.1217 0.0228 0.0026 -0.0415 -0.0001 0.0236 0.0025 1.1172 92. C 1.1217 0.0000 1.1344 0.0257 0.0282 0.0070 -0.0450 0.0009 0.0266 93. C 0.0228 1.1344 0.0000 0.8057 1.1378 0.0025 0.0150 0.0028 -0.0458 94. H 0.0026 0.0257 0.8057 0.0000 0.0224 -0.0043 0.0029 0.0001 0.0009 95. C -0.0415 0.0282 1.1378 0.0224 0.0000 0.7849 1.1354 0.0223 0.0279 96. H -0.0001 0.0070 0.0025 -0.0043 0.7849 0.0000 0.0024 -0.0042 0.0070 97. C 0.0236 -0.0450 0.0150 0.0029 1.1354 0.0024 0.0000 0.8055 1.1371 98. H 0.0025 0.0009 0.0028 0.0001 0.0223 -0.0042 0.8055 0.0000 0.0260 99. C 1.1172 0.0266 -0.0458 0.0009 0.0279 0.0070 1.1371 0.0260 0.0000 100. C 0.0118 0.8522 0.0105 0.0003 0.0090 -0.0004 0.0005 0.0000 0.0096 101. H -0.0104 0.0046 0.0070 -0.0009 -0.0003 0.0000 0.0000 0.0000 0.0002 102. C 0.0019 0.0009 -0.0121 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0002 103. H -0.0001 -0.0019 -0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0002 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 105. H -0.0001 -0.0033 0.0009 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.0020 0.0014 -0.0136 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0002 107. H 0.0002 0.0010 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0002 -0.0010 -0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 109. H -0.0001 -0.0036 0.0017 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0114 0.0098 0.0005 0.0000 0.0092 -0.0004 0.0103 0.0002 0.8515 111. H -0.0148 0.0005 -0.0001 0.0000 -0.0003 0.0000 0.0075 -0.0009 0.0028 112. C 0.0007 -0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0097 -0.0015 0.0034 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0029 -0.0041 114. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0009 115. H 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0002 -0.0012 116. C 0.0032 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0156 -0.0002 -0.0002 117. H -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0002 -0.0019 118. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0006 119. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0026 -0.0025 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0033 -0.0059 0.0000 0.0001 0.0001 0.0000 0.0002 0.0001 -0.0005 2. P -0.0066 -0.0036 0.0004 0.0000 -0.0001 0.0000 -0.0081 -0.0010 0.0213 3. C 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0004 4. C 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 -0.0007 0.0001 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C -0.0005 -0.0015 0.0001 0.0000 0.0006 0.0000 -0.0011 0.0046 -0.0007 13. H 0.0018 0.0001 0.0000 0.0000 0.0001 0.0000 0.0074 0.0080 0.0018 14. C -0.0033 -0.0011 -0.0016 -0.0002 -0.0033 0.0000 -0.0005 0.0005 0.0000 15. H 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 16. H 0.0020 0.0002 -0.0028 0.0001 -0.0062 0.0001 -0.0004 -0.0019 0.0000 17. H -0.0008 -0.0002 0.0003 0.0000 0.0002 0.0000 0.0002 0.0002 0.0000 18. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0017 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 20. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0036 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0004 41. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 44. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0003 52. H -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0001 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0011 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0016 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P -0.0140 0.0056 -0.0011 0.0011 0.0000 0.0005 -0.0006 0.0001 0.0010 62. C 0.0007 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. C 0.0000 0.0000 0.0002 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 64. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. C 0.0014 0.0003 -0.0012 0.0070 -0.0001 -0.0001 0.0000 0.0000 0.0000 72. H -0.0045 0.0000 -0.0009 0.0069 -0.0003 -0.0002 0.0004 0.0000 0.0000 73. C -0.0003 0.0000 0.0005 0.0006 0.0000 -0.0003 0.0000 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. H 0.0004 0.0000 -0.0017 -0.0031 0.0000 -0.0004 0.0000 0.0000 0.0000 76. H 0.0001 0.0000 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 77. C -0.0001 0.0000 0.0005 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0002 0.0000 -0.0027 -0.0053 0.0000 0.0001 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 82. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C 0.0118 -0.0104 0.0019 -0.0001 0.0002 -0.0001 0.0020 0.0002 0.0002 92. C 0.8522 0.0046 0.0009 -0.0019 0.0009 -0.0033 0.0014 0.0010 -0.0010 93. C 0.0105 0.0070 -0.0121 -0.0004 0.0002 0.0009 -0.0136 0.0002 -0.0006 94. H 0.0003 -0.0009 -0.0011 0.0002 0.0002 -0.0029 -0.0012 0.0003 0.0003 95. C 0.0090 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. H -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. C 0.0096 0.0002 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 100. C 0.0000 0.7722 0.8425 0.0191 0.0190 0.0154 0.8428 0.0195 0.0184 101. H 0.7722 0.0000 -0.0066 -0.0029 -0.0035 0.0017 -0.0049 -0.0041 -0.0039 102. C 0.8425 -0.0066 0.0000 0.8012 0.7974 0.7990 -0.0076 -0.0022 0.0015 103. H 0.0191 -0.0029 0.8012 0.0000 0.0096 0.0096 0.0016 0.0002 0.0001 104. H 0.0190 -0.0035 0.7974 0.0096 0.0000 0.0091 -0.0028 -0.0025 0.0001 105. H 0.0154 0.0017 0.7990 0.0096 0.0091 0.0000 -0.0027 0.0001 0.0002 106. C 0.8428 -0.0049 -0.0076 0.0016 -0.0028 -0.0027 0.0000 0.8015 0.7992 107. H 0.0195 -0.0041 -0.0022 0.0002 -0.0025 0.0001 0.8015 0.0000 0.0155 108. H 0.0184 -0.0039 0.0015 0.0001 0.0001 0.0002 0.7992 0.0155 0.0000 109. H 0.0146 0.0021 -0.0026 0.0001 0.0000 -0.0019 0.8015 0.0092 0.0093 110. C -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 114. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 119. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0001 -0.0002 -0.0019 0.0000 0.0000 0.0000 -0.0001 0.0003 0.0000 2. P 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. C 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 42. H 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. C 0.0000 -0.0041 -0.0020 0.0002 0.0000 0.0000 0.0000 0.0007 0.0047 44. H 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0027 45. H 0.0000 0.0042 0.0023 -0.0003 0.0000 0.0000 0.0000 0.0036 0.0025 46. H 0.0000 0.0013 -0.0006 -0.0001 0.0000 0.0000 0.0000 -0.0010 -0.0003 47. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. P 0.0003 -0.0164 0.0054 -0.0031 0.0004 0.0002 0.0023 0.0012 0.0008 62. C 0.0000 -0.0111 -0.0087 -0.0053 -0.0001 -0.0002 0.0086 0.0004 0.0000 63. C 0.0000 -0.0017 -0.0010 -0.0007 -0.0002 0.0000 0.0094 0.0000 0.0000 64. C 0.0000 0.0001 0.0000 0.0004 -0.0001 0.0000 0.0057 0.0000 0.0000 65. H 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 66. C 0.0000 0.0001 -0.0001 0.0004 0.0000 -0.0002 0.0033 0.0000 0.0000 67. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 68. C 0.0000 -0.0006 -0.0006 -0.0003 0.0000 -0.0004 0.0029 0.0000 0.0000 69. H 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 70. C 0.0000 -0.0049 -0.0069 -0.0056 0.0000 -0.0006 0.0032 0.0002 0.0000 71. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 72. H 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. C 0.0000 0.0000 0.0000 0.0011 -0.0002 0.0000 0.0011 0.0000 0.0000 74. H 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 75. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. H 0.0000 -0.0011 0.0001 0.0007 0.0000 0.0000 0.0003 0.0000 0.0000 77. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. C 0.0000 -0.0005 -0.0061 -0.0008 0.0000 0.0006 0.0000 -0.0001 0.0000 82. H 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 83. C 0.0000 0.0001 -0.0042 -0.0007 0.0000 -0.0026 -0.0001 0.0000 0.0000 84. H 0.0000 0.0067 0.0030 0.0001 0.0001 -0.0043 0.0002 -0.0007 0.0001 85. H 0.0000 -0.0001 -0.0006 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 86. H 0.0000 -0.0001 0.0001 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 87. C 0.0000 0.0002 0.0006 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 88. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. C -0.0001 0.0114 -0.0148 0.0007 0.0000 0.0002 0.0007 0.0032 -0.0001 92. C -0.0036 0.0098 0.0005 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 93. C 0.0017 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. H -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. C 0.0000 0.0092 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 96. H 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 97. C 0.0000 0.0103 0.0075 -0.0097 0.0011 0.0002 -0.0004 -0.0156 -0.0008 98. H 0.0000 0.0002 -0.0009 -0.0015 -0.0029 0.0002 0.0002 -0.0002 0.0002 99. C 0.0000 0.8515 0.0028 0.0034 -0.0041 0.0009 -0.0012 -0.0002 -0.0019 100. C 0.0146 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. H 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. C -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 103. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. H -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. C 0.8015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. H 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. H 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110. C 0.0000 0.0000 0.7713 0.8420 0.0162 0.0185 0.0196 0.8421 0.0185 111. H 0.0000 0.7713 0.0000 -0.0046 0.0021 -0.0042 -0.0035 -0.0078 -0.0034 112. C 0.0000 0.8420 -0.0046 0.0000 0.8000 0.7988 0.8009 -0.0064 0.0012 113. H 0.0000 0.0162 0.0021 0.8000 0.0000 0.0094 0.0119 -0.0033 0.0001 114. H 0.0000 0.0185 -0.0042 0.7988 0.0094 0.0000 0.0127 -0.0017 0.0001 115. H 0.0000 0.0196 -0.0035 0.8009 0.0119 0.0127 0.0000 0.0018 0.0001 116. C 0.0000 0.8421 -0.0078 -0.0064 -0.0033 -0.0017 0.0018 0.0000 0.8000 117. H 0.0000 0.0185 -0.0034 0.0012 0.0001 0.0001 0.0001 0.8000 0.0000 118. H 0.0000 0.0189 -0.0050 -0.0032 0.0000 -0.0022 0.0002 0.7987 0.0104 119. H 0.0000 0.0155 0.0022 -0.0030 -0.0025 -0.0001 0.0001 0.7994 0.0095 Atom 118 119 ---- ------ ------ 1. Sn 0.0000 0.0000 2. P 0.0000 0.0000 3. C 0.0000 0.0000 4. C 0.0000 0.0000 5. C 0.0000 0.0000 6. H 0.0000 0.0000 7. C 0.0000 0.0000 8. H 0.0000 0.0000 9. C 0.0000 0.0000 10. H 0.0000 0.0000 11. C 0.0000 0.0000 12. C 0.0000 0.0000 13. H 0.0000 0.0000 14. C 0.0000 0.0000 15. H 0.0000 0.0000 16. H 0.0000 0.0000 17. H 0.0000 0.0000 18. C 0.0000 0.0000 19. H 0.0000 0.0000 20. H 0.0000 0.0000 21. H 0.0000 0.0000 22. C 0.0000 0.0000 23. H 0.0000 0.0000 24. C 0.0000 0.0000 25. H 0.0000 0.0000 26. H 0.0000 0.0000 27. H 0.0000 0.0000 28. C 0.0000 0.0000 29. H 0.0000 0.0000 30. H 0.0000 0.0000 31. H 0.0000 0.0000 32. C 0.0000 0.0000 33. C 0.0000 0.0000 34. C 0.0000 0.0000 35. H 0.0000 0.0000 36. C 0.0000 0.0000 37. H 0.0000 0.0000 38. C 0.0000 0.0000 39. H 0.0000 0.0000 40. C 0.0000 0.0000 41. C 0.0000 0.0000 42. H 0.0000 0.0000 43. C -0.0008 -0.0001 44. H 0.0000 0.0000 45. H -0.0004 0.0000 46. H 0.0001 0.0000 47. C 0.0000 0.0000 48. H 0.0000 0.0000 49. H 0.0000 0.0000 50. H 0.0000 0.0000 51. C 0.0000 0.0000 52. H 0.0000 0.0000 53. C 0.0000 0.0000 54. H 0.0000 0.0000 55. H 0.0000 0.0000 56. H 0.0000 0.0000 57. C 0.0000 0.0000 58. H 0.0000 0.0000 59. H 0.0000 0.0000 60. H 0.0000 0.0000 61. P 0.0000 0.0003 62. C 0.0000 0.0000 63. C 0.0000 0.0000 64. C 0.0000 0.0000 65. H 0.0000 0.0000 66. C 0.0000 0.0000 67. H 0.0000 0.0000 68. C 0.0000 0.0000 69. H 0.0000 0.0000 70. C 0.0000 0.0000 71. C 0.0000 0.0000 72. H 0.0000 0.0000 73. C 0.0000 0.0000 74. H 0.0000 0.0000 75. H 0.0000 0.0000 76. H 0.0000 0.0000 77. C 0.0000 0.0000 78. H 0.0000 0.0000 79. H 0.0000 0.0000 80. H 0.0000 0.0000 81. C 0.0003 0.0000 82. H 0.0000 0.0000 83. C -0.0026 0.0000 84. H -0.0050 0.0001 85. H -0.0001 0.0000 86. H 0.0001 0.0000 87. C 0.0000 0.0000 88. H 0.0000 0.0000 89. H 0.0000 0.0000 90. H 0.0000 0.0000 91. C 0.0002 0.0000 92. C 0.0000 0.0000 93. C 0.0000 0.0000 94. H 0.0000 0.0000 95. C 0.0000 0.0001 96. H 0.0000 0.0000 97. C 0.0002 0.0001 98. H 0.0002 -0.0026 99. C 0.0006 -0.0025 100. C 0.0000 0.0000 101. H 0.0000 0.0000 102. C 0.0000 0.0000 103. H 0.0000 0.0000 104. H 0.0000 0.0000 105. H 0.0000 0.0000 106. C 0.0000 0.0000 107. H 0.0000 0.0000 108. H 0.0000 0.0000 109. H 0.0000 0.0000 110. C 0.0189 0.0155 111. H -0.0050 0.0022 112. C -0.0032 -0.0030 113. H 0.0000 -0.0025 114. H -0.0022 -0.0001 115. H 0.0002 0.0001 116. C 0.7987 0.7994 117. H 0.0104 0.0095 118. H 0.0000 0.0097 119. H 0.0097 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Sn 1.7610 2. P 2.3388 3. C 3.0420 4. C 3.1670 5. C 3.0837 6. H 0.8553 7. C 3.1383 8. H 0.7948 9. C 3.0935 10. H 0.8485 11. C 3.1450 12. C 3.4642 13. H 0.9052 14. C 3.2229 15. H 0.8247 16. H 0.8259 17. H 0.8852 18. C 3.2392 19. H 0.8319 20. H 0.8262 21. H 0.8248 22. C 3.4313 23. H 0.7549 24. C 3.2063 25. H 0.8286 26. H 0.8257 27. H 0.8755 28. C 3.2177 29. H 0.8458 30. H 0.8259 31. H 0.8268 32. C 2.9966 33. C 3.1530 34. C 3.0832 35. H 0.8544 36. C 3.1389 37. H 0.7957 38. C 3.0949 39. H 0.8482 40. C 3.1427 41. C 3.4615 42. H 0.9479 43. C 3.2221 44. H 0.8198 45. H 0.8743 46. H 0.8840 47. C 3.2307 48. H 0.8299 49. H 0.8247 50. H 0.8243 51. C 3.4324 52. H 0.7480 53. C 3.2050 54. H 0.8284 55. H 0.8259 56. H 0.8763 57. C 3.2085 58. H 0.8322 59. H 0.8283 60. H 0.8273 61. P 2.5455 62. C 3.0045 63. C 3.1456 64. C 3.0922 65. H 0.8481 66. C 3.1391 67. H 0.7945 68. C 3.0798 69. H 0.8502 70. C 3.1546 71. C 3.4121 72. H 0.7315 73. C 3.1907 74. H 0.8222 75. H 0.8192 76. H 0.7748 77. C 3.2180 78. H 0.8359 79. H 0.8199 80. H 0.8275 81. C 3.4602 82. H 0.9118 83. C 3.2279 84. H 0.8387 85. H 0.8252 86. H 0.8235 87. C 3.2322 88. H 0.8224 89. H 0.8272 90. H 0.8632 91. C 2.9706 92. C 3.1362 93. C 3.0802 94. H 0.8487 95. C 3.1347 96. H 0.7949 97. C 3.0833 98. H 0.8486 99. C 3.1371 100. C 3.4302 101. H 0.7461 102. C 3.2024 103. H 0.8439 104. H 0.8189 105. H 0.8248 106. C 3.2142 107. H 0.8435 108. H 0.8592 109. H 0.8281 110. C 3.4275 111. H 0.7202 112. C 3.2038 113. H 0.8278 114. H 0.8252 115. H 0.8809 116. C 3.2124 117. H 0.8390 118. H 0.8202 119. H 0.8262 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0000 -1.5069 -0.1882 0.1581 0.0113 0.0209 -0.1750 -0.0059 0.0431 2. P -1.5069 0.0000 0.8032 -0.0858 0.0063 -0.0092 0.1332 0.0207 -0.0788 3. C -0.1882 0.8032 0.0000 1.1965 0.1539 0.0950 -0.6771 0.0013 -0.0134 4. C 0.1581 -0.0858 1.1965 0.0000 1.8884 0.0664 0.0956 0.0533 -0.5844 5. C 0.0113 0.0063 0.1539 1.8884 0.0000 1.1606 1.5464 0.0388 -0.0068 6. H 0.0209 -0.0092 0.0950 0.0664 1.1606 0.0000 0.0694 -0.0620 0.0942 7. C -0.1750 0.1332 -0.6771 0.0956 1.5464 0.0694 0.0000 0.6490 1.1552 8. H -0.0059 0.0207 0.0013 0.0533 0.0388 -0.0620 0.6490 0.0000 0.0221 9. C 0.0431 -0.0788 -0.0134 -0.5844 -0.0068 0.0942 1.1552 0.0221 0.0000 10. H 0.0065 0.0027 -0.0158 -0.0084 0.0136 -0.0084 -0.0277 -0.0687 -0.0741 11. C 0.1653 0.1244 1.3131 -0.0009 -0.5766 0.0096 -0.0658 0.0574 1.7334 12. C 0.0425 -0.1336 -0.0934 0.4967 -0.0251 0.0043 -0.0356 0.0133 0.0398 13. H -0.0093 0.1657 -0.0835 0.0699 -0.0438 0.0063 -0.0044 0.0158 0.0405 14. C -0.0162 0.0143 0.2572 0.1005 0.2062 0.0156 -0.0083 0.0030 -0.1279 15. H 0.0050 0.0086 0.0284 -0.0023 -0.0014 0.0001 0.0091 0.0040 -0.0081 16. H -0.0191 0.0155 -0.0412 0.0955 -0.0361 -0.0055 0.0067 -0.0055 0.0345 17. H 0.1001 -0.0312 0.0110 0.0051 0.0360 0.0057 -0.0191 0.0012 -0.0106 18. C 0.0050 -0.0427 -0.0432 -0.1236 0.0342 -0.0215 -0.0314 0.0049 -0.0362 19. H -0.0109 0.0208 -0.0046 -0.0355 0.0126 0.0011 -0.0128 0.0022 0.0037 20. H 0.0025 0.0083 0.0155 0.0576 0.0458 0.0095 0.0137 -0.0047 -0.0096 21. H 0.0158 -0.0281 -0.0138 -0.0001 -0.0139 0.0036 0.0050 0.0035 0.0007 22. C -0.0012 0.0560 -0.0556 -0.0206 0.0087 0.0169 -0.0722 -0.0351 0.0254 23. H 0.0012 -0.0040 0.0251 -0.0155 -0.0154 0.0010 0.0106 0.0231 0.0481 24. C 0.0127 0.0091 -0.0074 -0.0031 -0.0105 0.0021 -0.0103 0.0052 0.0220 25. H -0.0129 0.0225 -0.0195 0.0133 0.0059 0.0018 -0.0164 0.0032 0.0065 26. H 0.0176 -0.0204 0.0367 -0.0060 -0.0327 -0.0009 0.0122 -0.0045 0.0367 27. H 0.0076 0.0040 -0.0102 0.0027 0.0063 -0.0008 0.0091 0.0010 -0.0141 28. C 0.0540 -0.0317 0.2620 -0.0127 -0.1566 0.0015 0.0119 -0.0062 0.1532 29. H 0.0007 -0.0066 0.0195 -0.0062 -0.0084 -0.0007 -0.0005 0.0011 0.0094 30. H -0.0046 -0.0045 -0.0421 0.0163 0.0289 -0.0002 -0.0170 -0.0044 -0.0292 31. H 0.0029 0.0051 0.0096 -0.0171 -0.0101 0.0010 0.0208 0.0036 -0.0196 32. C -0.0306 0.5367 -0.0088 -0.0030 0.0210 -0.0016 -0.0081 -0.0008 0.0063 33. C -0.0078 0.1537 0.0713 0.0552 -0.0016 -0.0089 -0.0333 0.0036 0.0032 34. C 0.0079 0.0049 0.0050 -0.0131 0.0035 -0.0006 0.0100 0.0020 -0.0100 35. H 0.0004 -0.0109 0.0035 0.0074 0.0031 -0.0010 -0.0052 0.0004 -0.0028 36. C -0.0327 0.0824 -0.0082 -0.0353 0.0087 0.0037 0.0339 -0.0022 -0.0154 37. H -0.0106 0.0280 -0.0007 -0.0046 -0.0033 0.0003 0.0064 -0.0001 0.0012 38. C 0.0341 0.0272 0.0092 0.0050 -0.0091 0.0001 -0.0120 -0.0008 0.0021 39. H 0.0353 0.0114 -0.0011 0.0049 0.0003 -0.0005 -0.0060 -0.0001 -0.0008 40. C -0.0760 -0.0946 -0.0070 0.0161 0.0036 -0.0028 -0.0032 0.0022 0.0133 41. C 0.0741 -0.0023 0.0201 0.0164 0.0031 -0.0025 -0.0163 0.0004 0.0004 42. H 0.1007 -0.0937 0.0172 -0.0013 -0.0004 0.0004 0.0029 -0.0004 -0.0014 43. C -0.0092 0.0089 0.0082 -0.0096 0.0012 -0.0012 0.0133 0.0020 -0.0001 44. H -0.0191 0.0255 0.0012 -0.0068 0.0010 0.0004 0.0071 -0.0009 -0.0013 45. H 0.0165 -0.0171 0.0013 0.0064 -0.0009 -0.0003 -0.0078 0.0001 0.0006 46. H 0.0214 -0.0274 0.0067 0.0040 0.0001 0.0008 -0.0031 -0.0003 0.0008 47. C 0.0370 -0.0770 0.0148 0.0172 -0.0063 0.0004 -0.0202 -0.0006 0.0091 48. H 0.0056 -0.0151 -0.0019 0.0018 0.0004 0.0004 -0.0011 0.0006 -0.0004 49. H 0.0053 -0.0148 0.0016 0.0017 -0.0008 0.0004 -0.0031 -0.0001 0.0012 50. H -0.0096 0.0213 0.0042 -0.0058 0.0008 -0.0006 0.0072 0.0006 -0.0010 51. C -0.0689 -0.0578 -0.1178 -0.0037 0.0121 -0.0021 0.0056 0.0002 -0.0017 52. H 0.1356 0.0823 -0.0309 -0.0138 -0.0268 0.0008 0.0121 0.0010 0.0147 53. C 0.0009 0.0631 0.0097 0.0062 -0.0122 -0.0033 -0.0020 -0.0038 0.0512 54. H 0.0294 0.0043 0.0000 -0.0030 0.0068 0.0024 -0.0037 -0.0008 -0.0037 55. H -0.0067 0.0178 -0.0029 0.0129 -0.0094 -0.0027 -0.0056 -0.0002 0.0069 56. H -0.0017 0.0150 0.0335 0.0186 0.0078 0.0006 0.0159 0.0028 0.0253 57. C 0.0260 0.0262 0.0247 -0.0042 -0.0127 -0.0016 0.0220 0.0002 0.0202 58. H -0.0141 0.0294 0.0126 0.0027 0.0024 0.0002 0.0008 -0.0003 0.0014 59. H -0.0005 0.0009 0.0056 0.0032 0.0025 -0.0005 -0.0055 0.0003 -0.0040 60. H 0.0262 0.0127 0.0001 -0.0077 -0.0091 0.0000 0.0105 -0.0002 0.0045 61. P 0.6638 -0.3960 -0.0146 0.0286 0.0139 0.0025 -0.0162 0.0001 -0.0037 62. C 0.0790 -0.1248 -0.0336 0.0437 -0.0056 0.0057 -0.0556 -0.0045 0.0087 63. C 0.0305 0.0178 0.0008 -0.0105 0.0000 -0.0005 0.0119 0.0002 -0.0011 64. C 0.0009 -0.0356 -0.0051 0.0126 -0.0008 0.0012 -0.0161 -0.0009 0.0026 65. H 0.0024 0.0046 0.0013 -0.0030 0.0003 -0.0002 0.0041 0.0002 -0.0004 66. C -0.0182 -0.0137 -0.0002 0.0026 -0.0012 0.0005 -0.0038 -0.0004 0.0004 67. H -0.0068 -0.0021 -0.0016 0.0014 0.0002 0.0002 -0.0019 -0.0001 0.0005 68. C -0.0461 0.0073 -0.0071 0.0027 0.0001 0.0006 -0.0046 -0.0005 0.0030 69. H 0.0044 -0.0057 -0.0004 -0.0004 0.0005 -0.0001 0.0007 0.0002 -0.0001 70. C 0.0879 -0.0288 0.0028 0.0035 0.0005 -0.0001 -0.0041 0.0000 -0.0010 71. C -0.0578 0.0298 -0.0024 -0.0070 -0.0008 0.0005 0.0071 -0.0004 0.0001 72. H -0.0309 0.0039 -0.0028 -0.0039 0.0002 -0.0001 0.0059 0.0005 0.0004 73. C 0.0158 -0.0026 0.0002 0.0005 0.0005 -0.0002 -0.0004 0.0002 0.0000 74. H -0.0093 0.0061 0.0006 -0.0012 -0.0003 0.0001 0.0014 -0.0001 0.0001 75. H 0.0093 0.0000 0.0006 -0.0002 0.0002 -0.0001 0.0006 0.0001 -0.0003 76. H 0.0001 0.0063 0.0007 -0.0002 0.0003 -0.0002 0.0006 0.0001 -0.0005 77. C 0.0222 -0.0085 0.0006 0.0011 0.0000 -0.0002 -0.0010 0.0001 0.0006 78. H 0.0057 -0.0005 0.0000 0.0002 0.0004 0.0001 -0.0005 0.0000 -0.0004 79. H 0.0008 -0.0034 0.0004 0.0003 0.0003 0.0000 -0.0005 0.0000 -0.0003 80. H -0.0100 0.0056 -0.0003 -0.0011 -0.0002 0.0000 0.0015 0.0000 0.0003 81. C -0.0480 -0.0630 -0.0238 0.0075 0.0022 0.0009 -0.0182 -0.0008 0.0003 82. H -0.0420 -0.0016 -0.0048 -0.0024 0.0008 0.0003 -0.0008 0.0000 0.0001 83. C -0.0035 -0.0059 0.0048 0.0004 -0.0014 0.0001 0.0003 0.0000 0.0001 84. H 0.0002 0.0087 0.0002 -0.0013 0.0000 0.0000 0.0017 0.0000 0.0000 85. H 0.0010 0.0039 0.0006 -0.0016 0.0000 -0.0001 0.0019 0.0001 -0.0003 86. H -0.0080 -0.0133 -0.0032 0.0024 0.0006 0.0002 -0.0036 -0.0001 0.0004 87. C -0.1351 -0.0387 -0.0159 -0.0022 0.0013 0.0003 -0.0026 0.0004 0.0015 88. H 0.0208 0.0154 0.0045 0.0014 -0.0005 0.0000 -0.0009 -0.0001 -0.0002 89. H -0.0116 0.0011 0.0001 -0.0015 -0.0005 0.0001 0.0016 0.0001 0.0012 90. H -0.1190 0.0422 -0.0028 -0.0099 0.0015 -0.0004 0.0065 0.0005 0.0001 91. C 0.0037 -0.0157 -0.0051 0.0026 0.0025 0.0000 -0.0024 0.0000 -0.0028 92. C 0.0402 0.0050 0.0075 0.0112 -0.0002 -0.0004 -0.0150 -0.0005 -0.0007 93. C -0.0002 -0.0095 0.0039 0.0001 0.0018 -0.0006 0.0022 -0.0002 -0.0024 94. H -0.0039 -0.0066 -0.0001 -0.0005 0.0014 0.0000 0.0015 0.0000 -0.0008 95. C -0.0337 0.0284 -0.0042 -0.0106 0.0016 -0.0001 0.0146 -0.0001 -0.0018 96. H 0.0018 0.0001 0.0007 0.0005 -0.0004 -0.0001 -0.0001 0.0000 0.0006 97. C -0.0025 -0.0029 0.0012 -0.0019 0.0006 0.0006 0.0011 -0.0001 -0.0018 98. H 0.0063 -0.0084 -0.0016 -0.0003 0.0006 0.0000 0.0002 0.0001 -0.0008 99. C 0.0598 -0.0523 0.0011 0.0127 0.0009 0.0001 -0.0157 0.0002 0.0013 100. C -0.0143 0.0059 -0.0120 0.0007 0.0005 0.0008 -0.0048 0.0013 0.0015 101. H -0.0326 0.0350 0.0153 -0.0002 -0.0086 -0.0012 0.0041 0.0003 0.0005 102. C 0.0105 -0.0008 0.0141 -0.0008 0.0109 0.0013 -0.0022 0.0005 -0.0087 103. H 0.0012 0.0049 0.0001 0.0012 0.0005 0.0002 -0.0008 0.0000 -0.0008 104. H 0.0025 0.0003 0.0054 -0.0039 0.0042 0.0005 0.0002 0.0005 -0.0045 105. H 0.0000 -0.0101 0.0005 0.0024 -0.0017 -0.0003 0.0003 -0.0001 0.0016 106. C 0.0302 -0.0654 0.0056 0.0134 0.0075 -0.0001 -0.0045 -0.0027 -0.0046 107. H 0.0082 -0.0070 0.0046 -0.0036 0.0015 -0.0009 -0.0025 -0.0001 -0.0034 108. H -0.0127 0.1021 0.0081 -0.0014 0.0026 0.0003 -0.0006 -0.0013 -0.0030 109. H -0.0133 0.0302 -0.0030 -0.0008 -0.0024 0.0008 0.0023 0.0010 0.0013 110. C -0.0019 -0.0133 -0.0041 -0.0023 0.0013 0.0002 0.0031 0.0002 -0.0009 111. H 0.0202 -0.0050 -0.0002 0.0023 0.0012 -0.0002 -0.0010 0.0004 -0.0002 112. C 0.0112 -0.0036 0.0002 0.0014 -0.0002 -0.0002 -0.0029 0.0002 0.0002 113. H 0.0138 -0.0005 0.0014 0.0012 -0.0001 0.0000 -0.0014 0.0000 -0.0001 114. H -0.0041 0.0003 -0.0007 -0.0011 0.0002 0.0000 0.0016 0.0000 0.0000 115. H -0.0035 -0.0014 -0.0012 -0.0007 0.0001 0.0000 0.0006 0.0000 0.0006 116. C 0.0072 -0.0026 0.0007 -0.0011 0.0006 0.0002 0.0013 0.0002 0.0001 117. H -0.0006 -0.0002 0.0003 -0.0007 0.0001 0.0000 0.0006 0.0001 0.0001 118. H 0.0003 -0.0023 -0.0003 0.0002 0.0000 0.0000 -0.0003 0.0001 0.0001 119. H 0.0087 -0.0041 0.0006 0.0015 -0.0001 -0.0001 -0.0018 -0.0001 -0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0065 0.1653 0.0425 -0.0093 -0.0162 0.0050 -0.0191 0.1001 0.0050 2. P 0.0027 0.1244 -0.1336 0.1657 0.0143 0.0086 0.0155 -0.0312 -0.0427 3. C -0.0158 1.3131 -0.0934 -0.0835 0.2572 0.0284 -0.0412 0.0110 -0.0432 4. C -0.0084 -0.0009 0.4967 0.0699 0.1005 -0.0023 0.0955 0.0051 -0.1236 5. C 0.0136 -0.5766 -0.0251 -0.0438 0.2062 -0.0014 -0.0361 0.0360 0.0342 6. H -0.0084 0.0096 0.0043 0.0063 0.0156 0.0001 -0.0055 0.0057 -0.0215 7. C -0.0277 -0.0658 -0.0356 -0.0044 -0.0083 0.0091 0.0067 -0.0191 -0.0314 8. H -0.0687 0.0574 0.0133 0.0158 0.0030 0.0040 -0.0055 0.0012 0.0049 9. C -0.0741 1.7334 0.0398 0.0405 -0.1279 -0.0081 0.0345 -0.0106 -0.0362 10. H 0.0000 0.0248 0.0085 0.0032 -0.0016 -0.0004 0.0009 -0.0006 0.0001 11. C 0.0248 0.0000 -0.0158 0.0106 -0.0075 -0.0148 0.0034 0.0088 0.0593 12. C 0.0085 -0.0158 0.0000 0.8099 -0.4574 -0.0079 0.0236 -0.0636 -1.2170 13. H 0.0032 0.0106 0.8099 0.0000 0.0658 0.0753 -0.0260 -0.0291 -0.0785 14. C -0.0016 -0.0075 -0.4574 0.0658 0.0000 0.0801 1.0447 -0.6653 0.1348 15. H -0.0004 -0.0148 -0.0079 0.0753 0.0801 0.0000 0.0235 0.0120 0.0292 16. H 0.0009 0.0034 0.0236 -0.0260 1.0447 0.0235 0.0000 0.0235 0.0148 17. H -0.0006 0.0088 -0.0636 -0.0291 -0.6653 0.0120 0.0235 0.0000 -0.0805 18. C 0.0001 0.0593 -1.2170 -0.0785 0.1348 0.0292 0.0148 -0.0805 0.0000 19. H 0.0005 0.0117 0.0329 -0.0179 0.1376 0.0089 0.0168 -0.0182 1.4393 20. H -0.0026 0.0092 0.0317 -0.0322 -0.0396 0.0014 -0.0056 0.0128 1.0408 21. H 0.0033 0.0018 0.0031 0.0681 -0.0278 -0.0036 -0.0009 0.0127 0.2260 22. C -0.0465 0.1127 0.0015 0.0012 0.0164 0.0027 -0.0023 -0.0004 -0.0268 23. H 0.0071 -0.0129 -0.0007 0.0019 -0.0049 -0.0001 -0.0027 0.0028 -0.0093 24. C -0.0041 0.0405 0.0042 0.0014 -0.0011 0.0002 -0.0005 0.0003 0.0012 25. H 0.0009 -0.0042 -0.0026 -0.0008 0.0029 0.0000 -0.0007 0.0002 -0.0001 26. H -0.0005 -0.0306 0.0003 -0.0001 -0.0024 -0.0004 -0.0001 0.0010 -0.0015 27. H 0.0054 0.0064 0.0011 0.0015 -0.0004 0.0004 0.0004 -0.0005 0.0010 28. C 0.0265 -0.1447 -0.0009 0.0041 -0.0144 -0.0044 0.0041 0.0013 0.0242 29. H 0.0045 0.0113 0.0040 0.0011 0.0001 0.0001 0.0007 0.0004 0.0026 30. H 0.0035 0.0115 -0.0019 -0.0008 0.0065 0.0015 -0.0013 0.0004 -0.0025 31. H 0.0029 0.0180 -0.0010 0.0020 -0.0040 -0.0005 0.0013 -0.0011 -0.0003 32. C 0.0006 0.0353 -0.0117 -0.0013 -0.0019 0.0031 -0.0004 0.0065 0.0026 33. C -0.0034 0.0298 -0.0122 0.0085 0.0062 0.0025 -0.0022 0.0012 0.0005 34. C 0.0006 -0.0018 -0.0026 0.0013 0.0013 0.0003 0.0010 0.0013 -0.0024 35. H -0.0001 0.0069 -0.0030 0.0007 0.0037 0.0008 0.0001 0.0003 -0.0005 36. C 0.0041 -0.0157 -0.0092 0.0010 -0.0041 -0.0003 0.0031 -0.0006 -0.0050 37. H 0.0002 -0.0066 -0.0007 -0.0008 -0.0017 -0.0014 0.0000 0.0002 -0.0005 38. C 0.0000 0.0090 0.0038 0.0008 0.0016 0.0007 -0.0001 0.0021 -0.0007 39. H 0.0001 0.0063 -0.0009 -0.0001 0.0035 0.0004 0.0002 0.0006 -0.0017 40. C -0.0050 -0.0368 0.0125 -0.0038 -0.0156 0.0018 -0.0047 0.0004 -0.0096 41. C -0.0008 0.0243 -0.0084 0.0026 0.0162 0.0003 0.0010 0.0005 0.0034 42. H -0.0012 0.0007 0.0000 0.0038 -0.0040 0.0001 -0.0002 0.0023 0.0025 43. C -0.0014 -0.0101 -0.0025 0.0034 -0.0029 0.0002 -0.0002 -0.0005 -0.0015 44. H 0.0000 -0.0043 0.0001 0.0006 -0.0069 -0.0008 -0.0002 0.0000 -0.0020 45. H 0.0000 0.0060 0.0005 0.0001 0.0021 0.0005 -0.0003 0.0013 0.0011 46. H 0.0007 0.0049 0.0000 0.0005 0.0037 0.0009 0.0000 0.0003 0.0006 47. C -0.0018 0.0156 0.0058 0.0014 0.0028 0.0019 -0.0008 -0.0004 0.0046 48. H -0.0004 0.0058 -0.0002 0.0004 0.0005 0.0003 0.0002 0.0004 0.0009 49. H 0.0002 0.0044 -0.0005 -0.0001 0.0018 0.0005 0.0001 -0.0002 0.0011 50. H 0.0003 -0.0037 -0.0015 0.0008 -0.0041 -0.0009 -0.0002 0.0004 -0.0022 51. C -0.0020 -0.0029 0.0122 0.0011 -0.0135 0.0021 0.0003 -0.0044 -0.0012 52. H 0.0029 -0.0267 -0.0273 0.0189 0.0263 0.0086 0.0039 -0.0034 0.0340 53. C 0.0024 0.0386 -0.0011 0.0010 0.0000 -0.0013 -0.0035 0.0039 -0.0403 54. H 0.0007 -0.0044 -0.0059 -0.0031 0.0072 -0.0014 -0.0002 0.0017 0.0090 55. H 0.0016 0.0053 0.0012 0.0024 -0.0082 0.0007 -0.0009 0.0017 -0.0324 56. H -0.0014 0.0454 -0.0026 0.0027 -0.0045 0.0006 -0.0002 0.0004 -0.0008 57. C 0.0015 -0.0145 -0.0077 -0.0079 0.0044 -0.0046 0.0013 0.0023 -0.0072 58. H 0.0006 0.0057 -0.0001 0.0017 0.0006 0.0004 -0.0008 -0.0006 -0.0011 59. H -0.0004 0.0028 0.0000 -0.0005 -0.0031 -0.0002 -0.0011 0.0007 -0.0107 60. H 0.0008 -0.0135 -0.0024 -0.0025 0.0007 -0.0016 0.0014 0.0014 -0.0011 61. P 0.0027 0.0212 0.0186 0.0037 0.0353 0.0063 0.0029 0.0038 0.0138 62. C 0.0039 0.0469 -0.0048 -0.0055 0.0144 0.0014 -0.0020 0.0040 0.0020 63. C 0.0003 -0.0061 -0.0014 0.0012 -0.0017 -0.0010 0.0011 0.0021 -0.0014 64. C 0.0007 0.0122 -0.0005 -0.0011 0.0063 0.0007 -0.0006 -0.0005 0.0018 65. H -0.0002 -0.0030 0.0002 0.0004 -0.0022 -0.0001 -0.0001 -0.0002 -0.0003 66. C 0.0003 0.0031 0.0010 -0.0011 -0.0024 -0.0002 -0.0003 0.0001 -0.0009 67. H 0.0001 0.0013 -0.0002 -0.0003 0.0000 0.0000 -0.0001 -0.0002 -0.0001 68. C 0.0007 0.0046 -0.0004 -0.0014 -0.0035 -0.0006 -0.0001 -0.0001 -0.0017 69. H -0.0001 -0.0006 0.0004 0.0004 0.0012 0.0003 0.0000 0.0007 0.0006 70. C 0.0002 0.0049 0.0001 0.0028 0.0159 0.0023 0.0001 0.0057 0.0057 71. C 0.0005 -0.0052 -0.0021 -0.0014 -0.0163 -0.0016 -0.0009 -0.0033 -0.0049 72. H -0.0004 -0.0067 0.0029 0.0002 -0.0129 -0.0007 -0.0001 0.0014 -0.0042 73. C -0.0001 0.0000 0.0001 0.0002 0.0018 0.0004 -0.0008 0.0015 0.0009 74. H 0.0001 -0.0004 -0.0003 -0.0002 -0.0030 -0.0004 0.0000 -0.0013 -0.0008 75. H -0.0001 -0.0002 0.0003 0.0002 0.0006 0.0002 -0.0002 0.0004 0.0003 76. H 0.0000 -0.0013 -0.0003 0.0002 0.0015 -0.0002 0.0010 0.0003 -0.0004 77. C -0.0001 0.0018 0.0017 0.0008 0.0007 0.0002 0.0004 0.0014 0.0008 78. H 0.0000 0.0001 0.0001 -0.0006 0.0025 -0.0001 -0.0003 -0.0006 0.0011 79. H 0.0000 0.0001 -0.0001 0.0002 0.0001 0.0000 -0.0005 0.0000 0.0004 80. H 0.0001 -0.0010 -0.0003 0.0000 -0.0019 -0.0004 0.0003 0.0001 -0.0011 81. C 0.0012 0.0124 -0.0009 0.0009 0.0162 0.0036 0.0005 0.0098 0.0049 82. H 0.0003 0.0015 -0.0024 0.0010 -0.0001 0.0009 0.0004 0.0010 0.0012 83. C -0.0001 0.0005 0.0002 -0.0011 -0.0019 -0.0003 0.0000 -0.0013 -0.0004 84. H 0.0000 -0.0010 -0.0003 0.0001 -0.0008 -0.0001 0.0000 0.0005 -0.0004 85. H -0.0001 -0.0016 0.0002 0.0001 -0.0009 -0.0002 -0.0001 0.0003 -0.0002 86. H 0.0001 0.0024 0.0002 0.0000 0.0019 0.0003 -0.0002 0.0008 0.0006 87. C -0.0002 0.0019 0.0026 -0.0002 0.0052 -0.0014 -0.0046 0.0141 -0.0026 88. H 0.0002 0.0008 -0.0005 0.0004 0.0009 0.0000 0.0010 -0.0018 0.0006 89. H -0.0003 0.0014 -0.0008 0.0003 0.0005 0.0000 -0.0001 0.0017 0.0002 90. H 0.0000 -0.0039 -0.0062 0.0010 0.0039 -0.0001 -0.0008 0.0023 0.0006 91. C 0.0006 0.0004 -0.0007 -0.0007 0.0089 -0.0017 0.0045 0.0078 0.0001 92. C -0.0002 0.0109 -0.0055 0.0007 0.0097 0.0009 -0.0017 0.0033 0.0023 93. C -0.0006 -0.0024 -0.0057 -0.0017 -0.0057 -0.0004 -0.0002 0.0014 -0.0024 94. H -0.0001 -0.0016 -0.0010 0.0001 -0.0033 0.0008 -0.0009 0.0001 -0.0002 95. C 0.0007 -0.0081 -0.0012 -0.0020 -0.0139 -0.0029 0.0004 0.0006 -0.0059 96. H -0.0001 -0.0003 -0.0002 0.0002 0.0026 0.0010 0.0002 -0.0009 0.0008 97. C 0.0004 0.0009 0.0014 0.0017 -0.0068 0.0002 -0.0021 -0.0005 -0.0002 98. H 0.0001 -0.0003 0.0006 0.0003 0.0009 0.0002 0.0000 0.0005 0.0002 99. C -0.0007 0.0076 0.0002 0.0020 0.0160 0.0023 -0.0005 0.0013 0.0075 100. C 0.0002 0.0032 0.0062 0.0064 -0.0110 -0.0083 0.0091 0.0069 0.0005 101. H 0.0003 -0.0057 0.0142 -0.0021 -0.0162 -0.0045 0.0004 0.0091 -0.0102 102. C -0.0002 -0.0024 -0.0102 0.0031 -0.0170 0.0102 -0.0165 -0.0060 0.0011 103. H 0.0002 0.0010 0.0000 -0.0001 0.0047 0.0002 0.0010 0.0015 0.0022 104. H -0.0001 -0.0003 0.0024 0.0021 -0.0238 0.0020 0.0033 -0.0013 -0.0044 105. H -0.0004 -0.0014 0.0017 0.0001 0.0093 -0.0001 0.0011 -0.0005 -0.0001 106. C -0.0013 0.0034 -0.0141 0.0092 0.0053 0.0033 -0.0179 0.0013 -0.0123 107. H 0.0000 0.0015 0.0011 0.0393 -0.0013 0.0031 -0.0059 0.0011 -0.0173 108. H 0.0009 0.0054 -0.0112 0.0083 0.0004 -0.0045 0.0013 0.0015 0.0036 109. H 0.0008 0.0011 0.0040 -0.0007 0.0001 0.0011 -0.0004 -0.0022 0.0027 110. C -0.0001 -0.0036 0.0014 0.0008 -0.0026 0.0008 0.0000 -0.0003 0.0010 111. H 0.0001 0.0011 0.0011 0.0002 0.0031 -0.0001 0.0003 0.0027 -0.0004 112. C -0.0002 0.0004 0.0006 0.0011 0.0030 0.0006 -0.0006 0.0006 0.0009 113. H 0.0000 0.0016 -0.0003 0.0003 0.0026 0.0003 0.0001 0.0002 0.0009 114. H 0.0000 -0.0009 0.0002 0.0000 -0.0016 -0.0002 0.0001 0.0001 -0.0005 115. H 0.0000 -0.0004 0.0002 0.0000 -0.0015 0.0000 -0.0003 0.0000 -0.0003 116. C 0.0002 0.0006 0.0012 0.0007 0.0004 0.0002 0.0001 0.0003 0.0012 117. H 0.0000 -0.0003 0.0008 0.0004 -0.0008 0.0001 -0.0002 0.0003 0.0002 118. H 0.0000 -0.0002 0.0003 0.0001 0.0000 0.0001 -0.0002 0.0001 0.0002 119. H 0.0000 0.0014 -0.0001 -0.0001 0.0024 0.0002 0.0001 0.0003 0.0006 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0109 0.0025 0.0158 -0.0012 0.0012 0.0127 -0.0129 0.0176 0.0076 2. P 0.0208 0.0083 -0.0281 0.0560 -0.0040 0.0091 0.0225 -0.0204 0.0040 3. C -0.0046 0.0155 -0.0138 -0.0556 0.0251 -0.0074 -0.0195 0.0367 -0.0102 4. C -0.0355 0.0576 -0.0001 -0.0206 -0.0155 -0.0031 0.0133 -0.0060 0.0027 5. C 0.0126 0.0458 -0.0139 0.0087 -0.0154 -0.0105 0.0059 -0.0327 0.0063 6. H 0.0011 0.0095 0.0036 0.0169 0.0010 0.0021 0.0018 -0.0009 -0.0008 7. C -0.0128 0.0137 0.0050 -0.0722 0.0106 -0.0103 -0.0164 0.0122 0.0091 8. H 0.0022 -0.0047 0.0035 -0.0351 0.0231 0.0052 0.0032 -0.0045 0.0010 9. C 0.0037 -0.0096 0.0007 0.0254 0.0481 0.0220 0.0065 0.0367 -0.0141 10. H 0.0005 -0.0026 0.0033 -0.0465 0.0071 -0.0041 0.0009 -0.0005 0.0054 11. C 0.0117 0.0092 0.0018 0.1127 -0.0129 0.0405 -0.0042 -0.0306 0.0064 12. C 0.0329 0.0317 0.0031 0.0015 -0.0007 0.0042 -0.0026 0.0003 0.0011 13. H -0.0179 -0.0322 0.0681 0.0012 0.0019 0.0014 -0.0008 -0.0001 0.0015 14. C 0.1376 -0.0396 -0.0278 0.0164 -0.0049 -0.0011 0.0029 -0.0024 -0.0004 15. H 0.0089 0.0014 -0.0036 0.0027 -0.0001 0.0002 0.0000 -0.0004 0.0004 16. H 0.0168 -0.0056 -0.0009 -0.0023 -0.0027 -0.0005 -0.0007 -0.0001 0.0004 17. H -0.0182 0.0128 0.0127 -0.0004 0.0028 0.0003 0.0002 0.0010 -0.0005 18. C 1.4393 1.0408 0.2260 -0.0268 -0.0093 0.0012 -0.0001 -0.0015 0.0010 19. H 0.0000 0.0381 0.0223 0.0034 0.0002 -0.0009 -0.0005 0.0014 -0.0010 20. H 0.0381 0.0000 0.0268 -0.0062 -0.0017 0.0003 0.0015 -0.0020 0.0003 21. H 0.0223 0.0268 0.0000 0.0009 0.0003 -0.0010 -0.0011 0.0010 0.0007 22. C 0.0034 -0.0062 0.0009 0.0000 0.2642 0.0005 0.0018 -0.0132 0.0605 23. H 0.0002 -0.0017 0.0003 0.2642 0.0000 -0.0275 0.0991 -0.0360 -0.0429 24. C -0.0009 0.0003 -0.0010 0.0005 -0.0275 0.0000 0.6987 -0.3946 1.7674 25. H -0.0005 0.0015 -0.0011 0.0018 0.0991 0.6987 0.0000 0.0153 0.0395 26. H 0.0014 -0.0020 0.0010 -0.0132 -0.0360 -0.3946 0.0153 0.0000 0.0315 27. H -0.0010 0.0003 0.0007 0.0605 -0.0429 1.7674 0.0395 0.0315 0.0000 28. C 0.0015 0.0035 0.0009 -1.4819 0.0083 0.2752 -0.0505 -0.0328 0.1687 29. H 0.0001 0.0001 0.0008 -0.0423 -0.0475 -0.0434 0.0129 0.0187 -0.0204 30. H 0.0001 -0.0005 0.0005 -0.0709 -0.0449 0.0334 -0.0013 -0.0098 0.0181 31. H 0.0004 0.0003 -0.0004 0.0065 0.1060 0.0105 -0.0021 -0.0026 0.0165 32. C 0.0057 -0.0007 0.0004 -0.0276 -0.0026 0.0116 -0.0015 0.0012 -0.0010 33. C -0.0009 -0.0003 0.0001 0.0238 -0.0137 0.0158 -0.0123 0.0082 0.0137 34. C -0.0012 -0.0003 -0.0001 -0.0048 0.0121 -0.0038 -0.0040 0.0059 0.0080 35. H 0.0005 0.0004 -0.0008 0.0021 0.0016 0.0030 0.0021 -0.0024 0.0008 36. C 0.0003 0.0011 -0.0036 0.0091 0.0005 -0.0045 0.0043 0.0006 -0.0065 37. H 0.0001 0.0000 0.0001 0.0005 0.0011 0.0036 -0.0018 0.0021 0.0038 38. C -0.0006 -0.0002 0.0011 0.0078 -0.0009 0.0048 0.0048 0.0024 -0.0224 39. H -0.0005 0.0003 -0.0001 0.0021 0.0009 -0.0010 0.0009 0.0007 0.0010 40. C -0.0147 -0.0010 0.0048 -0.0364 0.0188 -0.0069 0.0055 -0.0017 -0.0207 41. C 0.0026 0.0006 -0.0014 0.0007 -0.0293 0.0116 -0.0001 -0.0008 0.0083 42. H 0.0008 -0.0001 0.0015 -0.0154 0.0075 0.0030 -0.0030 0.0004 0.0019 43. C 0.0001 -0.0005 0.0002 -0.0096 0.0136 -0.0019 0.0033 -0.0013 0.0023 44. H -0.0002 0.0004 -0.0006 0.0006 0.0047 -0.0016 -0.0021 0.0006 0.0009 45. H 0.0000 0.0001 0.0002 -0.0038 0.0018 0.0035 -0.0006 0.0000 -0.0001 46. H 0.0001 0.0003 0.0002 0.0009 -0.0028 -0.0015 0.0006 0.0022 0.0002 47. C -0.0006 -0.0001 0.0023 -0.0048 -0.0244 0.0027 -0.0077 0.0077 0.0022 48. H -0.0004 0.0000 0.0006 0.0013 0.0136 0.0064 -0.0002 -0.0048 0.0020 49. H 0.0003 0.0001 0.0002 -0.0032 -0.0072 -0.0036 -0.0008 0.0026 0.0000 50. H 0.0000 0.0000 -0.0004 -0.0026 0.0012 0.0005 -0.0005 0.0003 0.0002 51. C 0.0084 0.0020 -0.0014 0.0025 -0.0001 0.0121 -0.0021 -0.0015 0.0063 52. H 0.0129 -0.0066 0.0039 -0.0006 -0.0007 -0.0016 -0.0006 0.0003 0.0014 53. C -0.0302 0.0026 0.0033 0.0182 0.0054 -0.0175 0.0078 -0.0004 -0.0155 54. H 0.0026 -0.0001 -0.0004 0.0063 -0.0002 -0.0060 -0.0001 0.0004 0.0009 55. H -0.0200 0.0020 0.0018 -0.0011 -0.0003 0.0035 -0.0002 -0.0009 -0.0008 56. H 0.0018 0.0003 0.0005 -0.0002 0.0014 0.0028 0.0006 0.0003 0.0050 57. C -0.0124 -0.0005 0.0022 0.0025 0.0036 0.0034 0.0027 -0.0017 -0.0056 58. H 0.0019 -0.0001 0.0000 -0.0003 0.0002 -0.0048 0.0011 0.0001 -0.0005 59. H -0.0104 -0.0001 0.0017 -0.0009 0.0008 0.0034 0.0002 0.0000 -0.0018 60. H 0.0003 0.0000 -0.0004 0.0005 -0.0006 -0.0008 -0.0006 -0.0001 0.0019 61. P -0.0003 -0.0010 0.0049 0.0063 0.0074 0.0150 0.0098 0.0002 -0.0012 62. C -0.0006 0.0022 -0.0003 -0.0076 -0.0022 -0.0001 -0.0048 0.0055 0.0023 63. C 0.0001 -0.0004 0.0000 0.0010 -0.0038 0.0015 0.0009 -0.0007 0.0005 64. C 0.0001 0.0004 0.0000 -0.0017 0.0025 0.0001 -0.0012 0.0014 0.0005 65. H 0.0001 -0.0001 0.0001 0.0001 -0.0003 0.0001 0.0002 -0.0003 0.0000 66. C -0.0005 0.0004 0.0001 -0.0007 -0.0021 -0.0006 -0.0007 0.0005 0.0003 67. H 0.0000 0.0001 0.0000 -0.0001 0.0004 -0.0002 -0.0002 0.0001 0.0000 68. C -0.0004 0.0005 -0.0005 0.0000 0.0003 -0.0007 -0.0009 0.0005 0.0005 69. H 0.0001 -0.0001 0.0001 0.0002 0.0003 0.0005 0.0004 -0.0001 0.0000 70. C 0.0014 -0.0005 0.0000 -0.0014 -0.0022 0.0034 0.0020 0.0001 0.0004 71. C -0.0007 0.0006 -0.0006 -0.0004 -0.0037 -0.0020 -0.0013 -0.0002 0.0007 72. H -0.0015 0.0003 0.0005 0.0002 -0.0040 -0.0018 -0.0004 0.0002 -0.0001 73. C 0.0002 0.0000 0.0001 -0.0002 0.0008 0.0006 0.0005 -0.0001 0.0000 74. H -0.0001 0.0001 -0.0001 0.0001 -0.0013 -0.0003 -0.0004 0.0000 0.0001 75. H 0.0000 0.0000 0.0001 0.0002 0.0001 0.0003 0.0002 -0.0001 -0.0001 76. H 0.0000 -0.0003 0.0001 0.0005 -0.0001 -0.0002 0.0004 -0.0001 -0.0002 77. C 0.0000 0.0000 0.0002 0.0002 0.0011 0.0009 0.0003 0.0000 0.0000 78. H 0.0002 0.0000 -0.0001 -0.0001 0.0012 -0.0001 0.0001 0.0000 0.0000 79. H 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 80. H -0.0002 0.0001 -0.0001 -0.0001 -0.0011 -0.0001 -0.0001 -0.0001 0.0001 81. C 0.0003 -0.0003 0.0005 0.0022 -0.0018 0.0022 0.0012 0.0007 0.0001 82. H 0.0002 -0.0001 0.0004 0.0023 -0.0022 0.0004 0.0004 0.0001 0.0004 83. C 0.0000 0.0000 0.0004 -0.0007 0.0015 0.0004 -0.0006 0.0002 0.0004 84. H 0.0001 0.0000 -0.0002 0.0004 -0.0001 -0.0003 0.0000 -0.0002 0.0000 85. H 0.0000 -0.0001 0.0000 -0.0002 0.0009 0.0003 0.0001 -0.0002 0.0001 86. H 0.0000 0.0000 0.0000 0.0001 -0.0010 0.0002 -0.0001 0.0003 -0.0001 87. C -0.0008 -0.0004 0.0003 0.0017 0.0007 0.0049 -0.0011 0.0008 0.0011 88. H 0.0003 0.0001 -0.0002 -0.0006 0.0002 -0.0011 0.0001 -0.0001 -0.0001 89. H 0.0001 -0.0001 0.0001 -0.0012 -0.0014 0.0005 -0.0004 0.0001 0.0005 90. H 0.0011 -0.0002 -0.0005 0.0069 0.0018 0.0010 0.0001 -0.0002 -0.0002 91. C -0.0007 0.0001 0.0001 0.0016 -0.0031 -0.0003 0.0024 -0.0004 -0.0015 92. C -0.0001 -0.0017 0.0005 -0.0008 0.0067 -0.0003 0.0000 0.0006 0.0000 93. C -0.0002 -0.0018 0.0006 -0.0005 -0.0018 0.0005 0.0000 -0.0001 0.0000 94. H -0.0002 0.0006 -0.0004 -0.0001 -0.0008 0.0003 0.0001 -0.0001 0.0000 95. C -0.0010 0.0000 -0.0007 0.0018 -0.0034 -0.0004 0.0008 -0.0006 -0.0004 96. H 0.0002 0.0004 -0.0003 -0.0003 0.0010 -0.0002 -0.0002 0.0000 0.0001 97. C 0.0000 0.0010 -0.0004 0.0010 -0.0032 0.0004 0.0003 0.0001 0.0000 98. H -0.0001 -0.0002 0.0003 0.0006 -0.0003 0.0005 0.0005 -0.0001 -0.0002 99. C 0.0016 -0.0004 0.0003 -0.0026 0.0043 0.0016 0.0004 0.0005 0.0001 100. C -0.0005 0.0005 -0.0004 0.0030 -0.0029 0.0015 -0.0001 -0.0007 0.0002 101. H -0.0028 0.0004 0.0012 0.0012 0.0027 -0.0028 0.0011 -0.0007 -0.0011 102. C 0.0018 -0.0035 -0.0002 0.0004 0.0015 -0.0008 -0.0001 0.0004 0.0000 103. H 0.0002 0.0010 -0.0004 0.0008 0.0004 0.0003 0.0002 0.0000 -0.0001 104. H 0.0003 -0.0037 0.0011 0.0014 -0.0006 0.0002 0.0003 0.0000 -0.0001 105. H -0.0004 0.0003 0.0000 -0.0014 0.0011 -0.0003 -0.0004 0.0001 0.0001 106. C 0.0014 -0.0093 -0.0036 0.0008 -0.0024 0.0012 -0.0020 0.0007 0.0007 107. H 0.0022 -0.0142 0.0023 0.0011 -0.0002 0.0005 0.0000 0.0003 0.0001 108. H 0.0006 0.0042 -0.0036 0.0020 0.0034 -0.0012 0.0001 0.0004 0.0001 109. H 0.0005 -0.0003 0.0015 0.0020 -0.0004 0.0000 0.0003 -0.0002 -0.0002 110. C -0.0002 0.0008 0.0002 -0.0011 -0.0051 0.0010 0.0001 0.0000 0.0002 111. H -0.0003 -0.0001 0.0000 0.0025 0.0011 -0.0013 0.0012 0.0002 -0.0008 112. C 0.0001 -0.0004 0.0001 -0.0003 0.0004 -0.0002 0.0000 0.0002 0.0000 113. H 0.0002 0.0001 -0.0001 0.0003 0.0013 0.0001 0.0002 0.0000 0.0000 114. H -0.0002 0.0001 0.0000 0.0002 -0.0008 0.0003 0.0001 -0.0001 0.0000 115. H -0.0001 0.0000 0.0000 -0.0005 0.0000 0.0002 -0.0001 0.0000 0.0002 116. C 0.0001 0.0002 -0.0001 0.0029 0.0048 0.0008 0.0015 -0.0003 -0.0003 117. H 0.0000 0.0000 0.0000 0.0010 0.0008 0.0002 0.0002 0.0002 0.0000 118. H 0.0000 0.0002 0.0000 -0.0003 -0.0005 -0.0002 0.0001 0.0000 0.0000 119. H 0.0001 -0.0001 0.0000 -0.0005 0.0005 0.0001 0.0000 0.0001 -0.0001 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0540 0.0007 -0.0046 0.0029 -0.0306 -0.0078 0.0079 0.0004 -0.0327 2. P -0.0317 -0.0066 -0.0045 0.0051 0.5367 0.1537 0.0049 -0.0109 0.0824 3. C 0.2620 0.0195 -0.0421 0.0096 -0.0088 0.0713 0.0050 0.0035 -0.0082 4. C -0.0127 -0.0062 0.0163 -0.0171 -0.0030 0.0552 -0.0131 0.0074 -0.0353 5. C -0.1566 -0.0084 0.0289 -0.0101 0.0210 -0.0016 0.0035 0.0031 0.0087 6. H 0.0015 -0.0007 -0.0002 0.0010 -0.0016 -0.0089 -0.0006 -0.0010 0.0037 7. C 0.0119 -0.0005 -0.0170 0.0208 -0.0081 -0.0333 0.0100 -0.0052 0.0339 8. H -0.0062 0.0011 -0.0044 0.0036 -0.0008 0.0036 0.0020 0.0004 -0.0022 9. C 0.1532 0.0094 -0.0292 -0.0196 0.0063 0.0032 -0.0100 -0.0028 -0.0154 10. H 0.0265 0.0045 0.0035 0.0029 0.0006 -0.0034 0.0006 -0.0001 0.0041 11. C -0.1447 0.0113 0.0115 0.0180 0.0353 0.0298 -0.0018 0.0069 -0.0157 12. C -0.0009 0.0040 -0.0019 -0.0010 -0.0117 -0.0122 -0.0026 -0.0030 -0.0092 13. H 0.0041 0.0011 -0.0008 0.0020 -0.0013 0.0085 0.0013 0.0007 0.0010 14. C -0.0144 0.0001 0.0065 -0.0040 -0.0019 0.0062 0.0013 0.0037 -0.0041 15. H -0.0044 0.0001 0.0015 -0.0005 0.0031 0.0025 0.0003 0.0008 -0.0003 16. H 0.0041 0.0007 -0.0013 0.0013 -0.0004 -0.0022 0.0010 0.0001 0.0031 17. H 0.0013 0.0004 0.0004 -0.0011 0.0065 0.0012 0.0013 0.0003 -0.0006 18. C 0.0242 0.0026 -0.0025 -0.0003 0.0026 0.0005 -0.0024 -0.0005 -0.0050 19. H 0.0015 0.0001 0.0001 0.0004 0.0057 -0.0009 -0.0012 0.0005 0.0003 20. H 0.0035 0.0001 -0.0005 0.0003 -0.0007 -0.0003 -0.0003 0.0004 0.0011 21. H 0.0009 0.0008 0.0005 -0.0004 0.0004 0.0001 -0.0001 -0.0008 -0.0036 22. C -1.4819 -0.0423 -0.0709 0.0065 -0.0276 0.0238 -0.0048 0.0021 0.0091 23. H 0.0083 -0.0475 -0.0449 0.1060 -0.0026 -0.0137 0.0121 0.0016 0.0005 24. C 0.2752 -0.0434 0.0334 0.0105 0.0116 0.0158 -0.0038 0.0030 -0.0045 25. H -0.0505 0.0129 -0.0013 -0.0021 -0.0015 -0.0123 -0.0040 0.0021 0.0043 26. H -0.0328 0.0187 -0.0098 -0.0026 0.0012 0.0082 0.0059 -0.0024 0.0006 27. H 0.1687 -0.0204 0.0181 0.0165 -0.0010 0.0137 0.0080 0.0008 -0.0065 28. C 0.0000 -0.1625 -0.3574 0.5717 -0.0124 -0.0156 -0.0109 0.0014 0.0102 29. H -0.1625 0.0000 0.0103 0.0194 -0.0001 0.0023 -0.0011 0.0002 0.0010 30. H -0.3574 0.0103 0.0000 0.0166 -0.0034 -0.0025 -0.0004 -0.0004 0.0024 31. H 0.5717 0.0194 0.0166 0.0000 0.0024 0.0016 0.0027 0.0002 -0.0047 32. C -0.0124 -0.0001 -0.0034 0.0024 0.0000 0.2394 -0.0355 -0.0286 -0.0797 33. C -0.0156 0.0023 -0.0025 0.0016 0.2394 0.0000 0.7642 -0.0132 -0.1107 34. C -0.0109 -0.0011 -0.0004 0.0027 -0.0355 0.7642 0.0000 -0.2891 -0.9359 35. H 0.0014 0.0002 -0.0004 0.0002 -0.0286 -0.0132 -0.2891 0.0000 -0.0900 36. C 0.0102 0.0010 0.0024 -0.0047 -0.0797 -0.1107 -0.9359 -0.0900 0.0000 37. H 0.0011 -0.0003 0.0003 0.0000 0.0218 0.0828 -0.0155 -0.0681 0.9372 38. C 0.0144 0.0007 0.0025 -0.0016 0.0528 -0.1274 -0.0831 -0.0095 0.4317 39. H -0.0011 0.0002 -0.0004 0.0002 0.1449 0.0373 0.1358 -0.0094 0.0803 40. C -0.0043 -0.0022 -0.0015 0.0029 -0.9709 -0.2383 -0.0897 -0.0027 0.1357 41. C 0.0107 0.0048 -0.0084 0.0002 -0.0933 -1.1673 0.0019 -0.0761 -0.1181 42. H -0.0072 0.0008 -0.0012 -0.0010 0.0353 -0.0579 0.0336 0.0090 0.0102 43. C 0.0020 -0.0034 0.0013 0.0026 -0.0071 0.0329 -0.0115 0.0022 -0.0006 44. H -0.0005 -0.0004 0.0002 -0.0010 -0.0099 0.0136 0.0004 -0.0013 -0.0033 45. H 0.0007 0.0005 -0.0006 0.0006 0.0162 -0.0531 0.0176 -0.0039 -0.0056 46. H 0.0010 0.0001 0.0016 0.0001 -0.0080 0.0110 -0.0142 0.0055 0.0081 47. C 0.0177 0.0033 -0.0103 0.0026 0.0341 -0.0774 -0.0137 0.0472 -0.0143 48. H 0.0150 0.0025 -0.0100 0.0028 0.0045 0.0224 -0.0143 -0.0023 0.0043 49. H 0.0036 0.0008 -0.0036 0.0015 -0.0139 -0.0339 -0.0100 0.0098 -0.0049 50. H -0.0066 0.0001 0.0026 -0.0013 -0.0057 0.0121 -0.0125 0.0080 0.0036 51. C 0.0099 0.0009 0.0002 -0.0001 -0.0761 -0.0279 -0.0271 -0.0010 -0.0524 52. H -0.0048 0.0005 0.0009 0.0004 -0.1126 0.0313 -0.0003 0.0026 -0.0169 53. C 0.0025 0.0042 -0.0029 0.0014 0.0041 -0.0085 -0.0064 0.0030 0.0270 54. H -0.0037 0.0012 0.0003 -0.0005 0.0132 -0.0074 -0.0054 0.0014 0.0078 55. H 0.0054 0.0000 -0.0003 0.0000 -0.0274 0.0107 0.0201 0.0002 0.0052 56. H 0.0056 0.0009 -0.0012 0.0012 0.0130 -0.0047 -0.0028 -0.0012 -0.0077 57. C -0.0169 0.0002 -0.0007 0.0023 -0.0653 0.0268 -0.0591 0.0054 0.0162 58. H -0.0003 0.0004 -0.0004 0.0001 0.0013 0.0016 0.0048 -0.0010 -0.0022 59. H -0.0011 -0.0004 -0.0002 0.0009 0.0023 0.0042 -0.0041 -0.0008 0.0175 60. H -0.0042 -0.0001 0.0004 0.0000 -0.0016 0.0097 -0.0036 0.0026 -0.0052 61. P -0.0099 0.0154 -0.0016 -0.0091 0.0102 0.0052 0.0014 -0.0028 -0.0151 62. C 0.0201 0.0103 0.0020 0.0014 0.0048 -0.0039 0.0015 0.0018 0.0021 63. C 0.0003 0.0002 0.0003 0.0000 0.0008 -0.0032 -0.0004 0.0001 0.0011 64. C 0.0046 0.0020 0.0001 0.0007 0.0014 0.0032 0.0001 0.0002 0.0000 65. H -0.0007 -0.0002 0.0000 -0.0001 0.0001 -0.0002 -0.0001 0.0000 -0.0002 66. C 0.0017 0.0015 0.0001 -0.0001 0.0012 -0.0009 0.0003 0.0005 0.0000 67. H 0.0007 0.0001 0.0001 0.0001 -0.0002 -0.0004 0.0000 0.0000 -0.0001 68. C 0.0040 0.0015 0.0009 0.0009 0.0000 -0.0031 0.0002 -0.0001 0.0009 69. H -0.0002 0.0000 -0.0002 -0.0001 -0.0001 0.0001 0.0000 -0.0002 -0.0004 70. C 0.0020 0.0032 0.0009 -0.0016 0.0030 0.0053 0.0015 -0.0007 -0.0011 71. C 0.0012 0.0011 0.0004 0.0005 0.0018 -0.0045 0.0003 0.0010 0.0016 72. H -0.0048 0.0014 -0.0005 -0.0006 0.0018 0.0022 -0.0015 -0.0003 -0.0005 73. C 0.0003 0.0003 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0002 -0.0004 74. H 0.0000 -0.0002 0.0002 0.0001 0.0003 -0.0006 0.0000 0.0002 0.0003 75. H -0.0003 -0.0002 0.0000 0.0000 -0.0001 0.0004 0.0000 -0.0001 0.0000 76. H -0.0019 0.0013 -0.0003 -0.0004 -0.0001 0.0006 -0.0002 -0.0001 0.0002 77. C 0.0007 -0.0004 0.0000 0.0000 0.0003 0.0019 -0.0003 -0.0003 -0.0004 78. H 0.0002 -0.0004 0.0001 -0.0001 -0.0007 -0.0002 0.0000 0.0000 0.0001 79. H 0.0002 0.0005 0.0001 -0.0001 0.0001 0.0003 -0.0001 0.0000 -0.0002 80. H 0.0001 0.0002 0.0000 0.0002 0.0003 -0.0005 0.0000 0.0001 0.0003 81. C 0.0068 0.0007 -0.0015 -0.0002 -0.0052 -0.0072 -0.0009 -0.0025 -0.0035 82. H 0.0024 0.0006 -0.0005 0.0007 0.0026 0.0094 -0.0020 0.0004 0.0011 83. C 0.0005 -0.0003 0.0007 0.0003 0.0047 -0.0045 0.0024 0.0008 -0.0013 84. H 0.0000 -0.0001 0.0003 -0.0001 -0.0004 0.0017 -0.0004 0.0004 0.0007 85. H -0.0005 -0.0002 0.0000 0.0001 -0.0003 0.0022 0.0007 0.0002 0.0014 86. H 0.0012 -0.0001 -0.0002 0.0000 0.0004 -0.0032 0.0005 -0.0004 -0.0014 87. C -0.0014 -0.0073 -0.0004 0.0004 0.0068 -0.0068 0.0007 0.0012 -0.0005 88. H 0.0017 0.0005 0.0016 -0.0004 -0.0013 0.0021 -0.0019 0.0000 0.0007 89. H -0.0015 -0.0013 -0.0053 0.0019 0.0003 0.0022 0.0029 -0.0003 -0.0002 90. H -0.0024 -0.0037 -0.0006 0.0019 0.0054 0.0011 0.0008 0.0004 0.0009 91. C -0.0074 0.0057 -0.0016 -0.0034 -0.0019 -0.0053 0.0013 -0.0008 0.0003 92. C 0.0018 0.0014 -0.0002 0.0010 -0.0043 0.0024 -0.0006 -0.0007 0.0023 93. C 0.0002 -0.0014 0.0001 -0.0004 0.0001 0.0003 -0.0002 0.0001 -0.0007 94. H -0.0003 0.0003 0.0000 -0.0004 0.0001 -0.0003 0.0001 -0.0001 -0.0008 95. C -0.0036 0.0003 0.0001 -0.0009 0.0013 -0.0025 0.0005 0.0013 0.0011 96. H 0.0003 -0.0001 0.0000 0.0004 -0.0004 0.0002 -0.0004 -0.0001 -0.0001 97. C 0.0003 0.0000 0.0000 -0.0007 0.0006 -0.0007 -0.0003 0.0001 -0.0004 98. H -0.0008 0.0003 -0.0001 -0.0006 -0.0002 0.0006 -0.0003 0.0000 -0.0003 99. C 0.0034 0.0019 -0.0003 0.0001 -0.0008 0.0046 -0.0014 -0.0015 -0.0023 100. C -0.0019 -0.0023 -0.0010 0.0001 -0.0018 0.0037 0.0007 -0.0001 0.0005 101. H -0.0050 0.0033 -0.0032 0.0025 -0.0071 -0.0059 0.0006 -0.0004 0.0037 102. C -0.0006 0.0004 0.0008 -0.0003 0.0000 -0.0007 -0.0003 0.0000 -0.0007 103. H -0.0004 -0.0003 0.0000 -0.0001 0.0002 0.0010 0.0000 0.0001 0.0004 104. H -0.0007 -0.0003 0.0003 -0.0004 -0.0007 0.0007 0.0001 0.0002 -0.0001 105. H 0.0003 0.0006 0.0001 0.0002 -0.0004 -0.0006 -0.0003 -0.0004 -0.0011 106. C 0.0009 0.0001 0.0004 -0.0007 0.0006 -0.0006 -0.0014 -0.0010 -0.0069 107. H -0.0001 0.0000 -0.0003 -0.0004 -0.0019 0.0002 -0.0002 -0.0002 -0.0012 108. H 0.0007 0.0012 0.0003 -0.0003 -0.0084 0.0002 0.0010 0.0002 0.0018 109. H -0.0017 -0.0001 0.0000 0.0008 0.0017 0.0002 0.0001 0.0006 0.0023 110. C 0.0005 0.0004 0.0004 -0.0014 -0.0001 -0.0019 0.0004 0.0000 0.0000 111. H -0.0068 0.0034 -0.0009 -0.0007 0.0026 -0.0008 0.0052 -0.0008 -0.0032 112. C -0.0007 0.0022 0.0000 0.0001 0.0019 -0.0015 0.0014 -0.0005 -0.0007 113. H 0.0003 -0.0004 -0.0001 0.0001 -0.0011 0.0015 -0.0012 0.0001 0.0003 114. H -0.0002 0.0000 0.0000 -0.0001 0.0006 -0.0017 0.0006 0.0000 0.0000 115. H 0.0009 0.0000 0.0003 0.0001 0.0009 -0.0007 0.0008 -0.0002 -0.0004 116. C 0.0002 -0.0003 -0.0002 0.0004 -0.0105 0.0062 -0.0120 0.0022 0.0050 117. H 0.0003 0.0000 0.0001 -0.0001 -0.0015 -0.0025 -0.0028 0.0004 0.0005 118. H 0.0002 0.0003 0.0001 -0.0001 -0.0012 0.0001 -0.0011 0.0003 0.0008 119. H -0.0002 0.0001 -0.0001 0.0000 0.0022 -0.0025 0.0024 -0.0007 -0.0012 Atom 37 38 39 40 41 42 43 44 45 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0106 0.0341 0.0353 -0.0760 0.0741 0.1007 -0.0092 -0.0191 0.0165 2. P 0.0280 0.0272 0.0114 -0.0946 -0.0023 -0.0937 0.0089 0.0255 -0.0171 3. C -0.0007 0.0092 -0.0011 -0.0070 0.0201 0.0172 0.0082 0.0012 0.0013 4. C -0.0046 0.0050 0.0049 0.0161 0.0164 -0.0013 -0.0096 -0.0068 0.0064 5. C -0.0033 -0.0091 0.0003 0.0036 0.0031 -0.0004 0.0012 0.0010 -0.0009 6. H 0.0003 0.0001 -0.0005 -0.0028 -0.0025 0.0004 -0.0012 0.0004 -0.0003 7. C 0.0064 -0.0120 -0.0060 -0.0032 -0.0163 0.0029 0.0133 0.0071 -0.0078 8. H -0.0001 -0.0008 -0.0001 0.0022 0.0004 -0.0004 0.0020 -0.0009 0.0001 9. C 0.0012 0.0021 -0.0008 0.0133 0.0004 -0.0014 -0.0001 -0.0013 0.0006 10. H 0.0002 0.0000 0.0001 -0.0050 -0.0008 -0.0012 -0.0014 0.0000 0.0000 11. C -0.0066 0.0090 0.0063 -0.0368 0.0243 0.0007 -0.0101 -0.0043 0.0060 12. C -0.0007 0.0038 -0.0009 0.0125 -0.0084 0.0000 -0.0025 0.0001 0.0005 13. H -0.0008 0.0008 -0.0001 -0.0038 0.0026 0.0038 0.0034 0.0006 0.0001 14. C -0.0017 0.0016 0.0035 -0.0156 0.0162 -0.0040 -0.0029 -0.0069 0.0021 15. H -0.0014 0.0007 0.0004 0.0018 0.0003 0.0001 0.0002 -0.0008 0.0005 16. H 0.0000 -0.0001 0.0002 -0.0047 0.0010 -0.0002 -0.0002 -0.0002 -0.0003 17. H 0.0002 0.0021 0.0006 0.0004 0.0005 0.0023 -0.0005 0.0000 0.0013 18. C -0.0005 -0.0007 -0.0017 -0.0096 0.0034 0.0025 -0.0015 -0.0020 0.0011 19. H 0.0001 -0.0006 -0.0005 -0.0147 0.0026 0.0008 0.0001 -0.0002 0.0000 20. H 0.0000 -0.0002 0.0003 -0.0010 0.0006 -0.0001 -0.0005 0.0004 0.0001 21. H 0.0001 0.0011 -0.0001 0.0048 -0.0014 0.0015 0.0002 -0.0006 0.0002 22. C 0.0005 0.0078 0.0021 -0.0364 0.0007 -0.0154 -0.0096 0.0006 -0.0038 23. H 0.0011 -0.0009 0.0009 0.0188 -0.0293 0.0075 0.0136 0.0047 0.0018 24. C 0.0036 0.0048 -0.0010 -0.0069 0.0116 0.0030 -0.0019 -0.0016 0.0035 25. H -0.0018 0.0048 0.0009 0.0055 -0.0001 -0.0030 0.0033 -0.0021 -0.0006 26. H 0.0021 0.0024 0.0007 -0.0017 -0.0008 0.0004 -0.0013 0.0006 0.0000 27. H 0.0038 -0.0224 0.0010 -0.0207 0.0083 0.0019 0.0023 0.0009 -0.0001 28. C 0.0011 0.0144 -0.0011 -0.0043 0.0107 -0.0072 0.0020 -0.0005 0.0007 29. H -0.0003 0.0007 0.0002 -0.0022 0.0048 0.0008 -0.0034 -0.0004 0.0005 30. H 0.0003 0.0025 -0.0004 -0.0015 -0.0084 -0.0012 0.0013 0.0002 -0.0006 31. H 0.0000 -0.0016 0.0002 0.0029 0.0002 -0.0010 0.0026 -0.0010 0.0006 32. C 0.0218 0.0528 0.1449 -0.9709 -0.0933 0.0353 -0.0071 -0.0099 0.0162 33. C 0.0828 -0.1274 0.0373 -0.2383 -1.1673 -0.0579 0.0329 0.0136 -0.0531 34. C -0.0155 -0.0831 0.1358 -0.0897 0.0019 0.0336 -0.0115 0.0004 0.0176 35. H -0.0681 -0.0095 -0.0094 -0.0027 -0.0761 0.0090 0.0022 -0.0013 -0.0039 36. C 0.9372 0.4317 0.0803 0.1357 -0.1181 0.0102 -0.0006 -0.0033 -0.0056 37. H 0.0000 -0.0007 -0.0585 0.0869 -0.0502 0.0156 0.0064 0.0023 -0.0045 38. C -0.0007 0.0000 1.7490 0.9105 -0.0208 -0.0167 0.0220 0.0039 -0.0161 39. H -0.0585 1.7490 0.0000 0.0966 0.0167 0.0025 0.0056 0.0008 -0.0006 40. C 0.0869 0.9105 0.0966 0.0000 -0.0787 -0.0183 -0.0182 0.0034 -0.0039 41. C -0.0502 -0.0208 0.0167 -0.0787 0.0000 -0.0802 0.4842 0.0153 -0.0239 42. H 0.0156 -0.0167 0.0025 -0.0183 -0.0802 0.0000 0.0414 0.0746 -0.0248 43. C 0.0064 0.0220 0.0056 -0.0182 0.4842 0.0414 0.0000 1.0514 -0.7975 44. H 0.0023 0.0039 0.0008 0.0034 0.0153 0.0746 1.0514 0.0000 0.0164 45. H -0.0045 -0.0161 -0.0006 -0.0039 -0.0239 -0.0248 -0.7975 0.0164 0.0000 46. H 0.0020 0.0019 -0.0006 -0.0014 0.0330 -0.0296 1.2738 0.0414 0.0232 47. C -0.0077 -0.0437 0.0021 0.0085 -0.4947 0.0777 0.1398 -0.0378 -0.0203 48. H 0.0021 -0.0011 0.0006 -0.0025 -0.0250 -0.0209 0.0242 0.0144 0.0160 49. H -0.0050 0.0037 -0.0022 0.0021 -0.0890 -0.0371 0.0245 0.0005 -0.0052 50. H 0.0041 -0.0015 0.0026 -0.0037 -0.0014 0.0767 -0.0163 -0.0059 -0.0028 51. C 0.0298 0.0038 0.0249 -0.1924 0.0229 0.0018 -0.0016 0.0003 0.0008 52. H 0.0208 -0.0128 0.0067 -0.0216 -0.0114 0.0016 -0.0010 -0.0006 -0.0010 53. C -0.0058 -0.0323 -0.0210 0.1482 -0.0044 -0.0016 0.0052 -0.0001 -0.0022 54. H 0.0017 -0.0156 -0.0023 -0.0054 0.0029 -0.0001 -0.0002 -0.0005 -0.0003 55. H -0.0048 0.0027 0.0000 0.0836 -0.0043 -0.0005 0.0016 -0.0003 0.0000 56. H 0.0013 0.0198 0.0064 0.0138 0.0037 0.0010 -0.0004 0.0007 0.0001 57. C 0.0007 -0.0355 -0.0367 -0.0687 -0.0371 -0.0007 -0.0055 0.0027 -0.0007 58. H 0.0013 0.0069 0.0036 0.0011 0.0046 0.0008 -0.0001 -0.0005 0.0008 59. H -0.0045 0.0360 0.0026 0.0589 -0.0097 -0.0011 0.0012 0.0015 -0.0017 60. H 0.0024 -0.0099 0.0019 -0.0178 0.0027 0.0011 -0.0024 -0.0008 0.0012 61. P 0.0044 0.0013 0.0023 0.0023 -0.0130 0.0129 0.0534 0.0045 -0.0051 62. C -0.0009 -0.0004 0.0049 -0.0164 0.0101 0.0047 0.0230 -0.0064 -0.0028 63. C -0.0005 0.0013 -0.0002 0.0001 0.0035 0.0022 0.0058 -0.0016 0.0048 64. C 0.0006 -0.0011 0.0007 -0.0026 -0.0026 0.0021 0.0021 -0.0024 -0.0007 65. H -0.0002 0.0002 -0.0001 0.0003 0.0001 0.0001 -0.0020 0.0003 0.0003 66. C -0.0006 0.0006 0.0009 -0.0029 0.0014 0.0002 -0.0024 -0.0017 -0.0007 67. H -0.0002 0.0002 0.0002 -0.0005 0.0013 -0.0005 0.0028 0.0006 -0.0004 68. C -0.0011 0.0010 0.0009 -0.0035 0.0073 -0.0013 0.0145 0.0020 -0.0032 69. H 0.0003 0.0000 -0.0002 0.0010 -0.0004 0.0002 0.0022 0.0006 -0.0005 70. C 0.0030 -0.0028 -0.0020 0.0063 -0.0017 0.0011 0.0054 0.0021 -0.0154 71. C -0.0035 0.0033 0.0023 -0.0080 0.0067 -0.0034 -0.0115 0.0009 0.0013 72. H -0.0001 -0.0008 0.0002 -0.0008 -0.0019 0.0017 -0.0035 -0.0009 0.0006 73. C 0.0005 -0.0005 -0.0005 0.0018 0.0000 0.0002 0.0005 -0.0002 -0.0001 74. H -0.0007 0.0006 0.0004 -0.0016 0.0012 -0.0006 -0.0016 -0.0003 0.0000 75. H 0.0003 -0.0003 -0.0003 0.0008 -0.0007 0.0004 0.0014 0.0000 0.0004 76. H 0.0003 -0.0003 -0.0003 0.0005 -0.0009 0.0000 0.0028 0.0001 -0.0013 77. C 0.0008 -0.0006 -0.0006 0.0011 -0.0032 0.0022 0.0048 0.0005 0.0001 78. H 0.0002 0.0000 -0.0002 0.0007 0.0004 -0.0005 -0.0005 -0.0005 0.0004 79. H 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0004 0.0007 0.0001 0.0000 80. H -0.0004 0.0003 0.0002 -0.0007 0.0008 -0.0001 -0.0024 0.0001 0.0002 81. C -0.0004 0.0053 0.0009 0.0026 0.0070 -0.0066 0.0836 0.0205 -0.0122 82. H 0.0001 0.0010 0.0005 -0.0012 -0.0132 0.0103 -0.0240 0.0002 0.0296 83. C -0.0006 -0.0020 0.0004 -0.0028 0.0105 -0.0006 -0.0306 -0.0131 0.0346 84. H 0.0001 0.0005 -0.0002 0.0000 -0.0005 0.0001 0.0121 0.0000 -0.0006 85. H 0.0007 -0.0002 -0.0002 0.0004 -0.0060 0.0009 0.0090 -0.0006 -0.0020 86. H -0.0005 -0.0001 0.0002 -0.0001 0.0046 -0.0026 -0.0087 0.0001 -0.0001 87. C -0.0001 -0.0002 0.0013 -0.0004 0.0084 0.0006 -0.0163 -0.0049 -0.0027 88. H 0.0006 0.0001 -0.0007 0.0012 0.0000 -0.0003 0.0111 0.0030 -0.0013 89. H -0.0002 -0.0001 0.0002 -0.0004 -0.0033 -0.0013 -0.0089 -0.0008 0.0002 90. H -0.0001 -0.0018 -0.0004 0.0040 0.0045 0.0018 -0.0037 -0.0008 0.0013 91. C 0.0004 0.0014 0.0003 -0.0029 0.0005 -0.0025 -0.0436 0.0040 -0.0043 92. C 0.0028 -0.0020 -0.0017 0.0041 -0.0034 0.0007 -0.0166 0.0049 -0.0017 93. C -0.0001 -0.0004 0.0001 0.0000 -0.0005 0.0017 0.0107 -0.0010 0.0044 94. H -0.0002 0.0002 0.0002 -0.0001 0.0003 0.0005 -0.0003 -0.0004 0.0006 95. C -0.0024 0.0020 0.0014 -0.0049 0.0048 -0.0030 0.0192 -0.0028 0.0027 96. H 0.0001 0.0002 -0.0001 0.0006 -0.0002 -0.0002 0.0011 0.0004 -0.0004 97. C -0.0004 0.0004 0.0004 -0.0011 0.0015 0.0009 -0.0047 -0.0023 -0.0026 98. H 0.0003 0.0001 0.0000 0.0004 0.0000 0.0008 0.0020 -0.0004 -0.0002 99. C 0.0032 -0.0015 -0.0016 0.0053 -0.0033 0.0056 -0.0275 0.0027 0.0000 100. C 0.0004 0.0024 0.0011 -0.0011 -0.0017 0.0010 0.0064 0.0030 -0.0031 101. H 0.0005 0.0041 -0.0012 0.0000 -0.0018 0.0004 -0.0001 0.0027 0.0003 102. C -0.0002 -0.0002 0.0000 0.0009 0.0030 -0.0001 -0.0023 -0.0021 0.0009 103. H 0.0002 0.0004 0.0001 -0.0008 -0.0019 0.0005 0.0008 0.0000 0.0001 104. H -0.0002 0.0003 0.0002 -0.0009 0.0001 -0.0002 0.0014 -0.0005 0.0003 105. H 0.0001 0.0002 -0.0004 0.0021 -0.0005 0.0007 -0.0007 0.0000 0.0003 106. C 0.0003 0.0009 0.0005 0.0049 0.0016 -0.0004 -0.0102 0.0006 0.0014 107. H 0.0003 -0.0011 -0.0004 0.0028 0.0011 0.0017 -0.0007 -0.0005 0.0001 108. H -0.0002 -0.0026 -0.0003 -0.0009 -0.0001 0.0010 -0.0034 0.0001 0.0007 109. H -0.0001 -0.0002 -0.0002 -0.0026 -0.0002 -0.0011 0.0000 0.0006 -0.0006 110. C -0.0001 0.0005 0.0004 -0.0001 -0.0067 0.0028 0.0132 0.0060 0.0128 111. H -0.0001 -0.0023 0.0000 -0.0012 0.0138 -0.0054 -0.0169 -0.0063 0.0144 112. C 0.0005 -0.0015 -0.0006 0.0002 0.0057 0.0002 -0.0306 -0.0145 -0.0003 113. H 0.0006 0.0005 -0.0003 0.0010 0.0010 0.0006 0.0066 0.0004 0.0003 114. H -0.0004 0.0000 0.0002 -0.0009 0.0010 -0.0007 -0.0042 -0.0022 0.0006 115. H -0.0002 -0.0004 0.0001 -0.0003 0.0004 0.0008 -0.0018 0.0020 0.0044 116. C 0.0014 0.0060 -0.0004 0.0026 0.0121 -0.0045 0.0080 -0.0288 -0.0180 117. H 0.0001 0.0018 0.0002 -0.0002 0.0084 0.0001 0.0116 -0.0045 0.0099 118. H 0.0002 0.0009 0.0000 0.0006 -0.0017 -0.0006 0.0138 -0.0006 -0.0001 119. H 0.0000 -0.0018 -0.0002 -0.0001 -0.0011 -0.0001 -0.0164 0.0021 0.0061 Atom 46 47 48 49 50 51 52 53 54 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0214 0.0370 0.0056 0.0053 -0.0096 -0.0689 0.1356 0.0009 0.0294 2. P -0.0274 -0.0770 -0.0151 -0.0148 0.0213 -0.0578 0.0823 0.0631 0.0043 3. C 0.0067 0.0148 -0.0019 0.0016 0.0042 -0.1178 -0.0309 0.0097 0.0000 4. C 0.0040 0.0172 0.0018 0.0017 -0.0058 -0.0037 -0.0138 0.0062 -0.0030 5. C 0.0001 -0.0063 0.0004 -0.0008 0.0008 0.0121 -0.0268 -0.0122 0.0068 6. H 0.0008 0.0004 0.0004 0.0004 -0.0006 -0.0021 0.0008 -0.0033 0.0024 7. C -0.0031 -0.0202 -0.0011 -0.0031 0.0072 0.0056 0.0121 -0.0020 -0.0037 8. H -0.0003 -0.0006 0.0006 -0.0001 0.0006 0.0002 0.0010 -0.0038 -0.0008 9. C 0.0008 0.0091 -0.0004 0.0012 -0.0010 -0.0017 0.0147 0.0512 -0.0037 10. H 0.0007 -0.0018 -0.0004 0.0002 0.0003 -0.0020 0.0029 0.0024 0.0007 11. C 0.0049 0.0156 0.0058 0.0044 -0.0037 -0.0029 -0.0267 0.0386 -0.0044 12. C 0.0000 0.0058 -0.0002 -0.0005 -0.0015 0.0122 -0.0273 -0.0011 -0.0059 13. H 0.0005 0.0014 0.0004 -0.0001 0.0008 0.0011 0.0189 0.0010 -0.0031 14. C 0.0037 0.0028 0.0005 0.0018 -0.0041 -0.0135 0.0263 0.0000 0.0072 15. H 0.0009 0.0019 0.0003 0.0005 -0.0009 0.0021 0.0086 -0.0013 -0.0014 16. H 0.0000 -0.0008 0.0002 0.0001 -0.0002 0.0003 0.0039 -0.0035 -0.0002 17. H 0.0003 -0.0004 0.0004 -0.0002 0.0004 -0.0044 -0.0034 0.0039 0.0017 18. C 0.0006 0.0046 0.0009 0.0011 -0.0022 -0.0012 0.0340 -0.0403 0.0090 19. H 0.0001 -0.0006 -0.0004 0.0003 0.0000 0.0084 0.0129 -0.0302 0.0026 20. H 0.0003 -0.0001 0.0000 0.0001 0.0000 0.0020 -0.0066 0.0026 -0.0001 21. H 0.0002 0.0023 0.0006 0.0002 -0.0004 -0.0014 0.0039 0.0033 -0.0004 22. C 0.0009 -0.0048 0.0013 -0.0032 -0.0026 0.0025 -0.0006 0.0182 0.0063 23. H -0.0028 -0.0244 0.0136 -0.0072 0.0012 -0.0001 -0.0007 0.0054 -0.0002 24. C -0.0015 0.0027 0.0064 -0.0036 0.0005 0.0121 -0.0016 -0.0175 -0.0060 25. H 0.0006 -0.0077 -0.0002 -0.0008 -0.0005 -0.0021 -0.0006 0.0078 -0.0001 26. H 0.0022 0.0077 -0.0048 0.0026 0.0003 -0.0015 0.0003 -0.0004 0.0004 27. H 0.0002 0.0022 0.0020 0.0000 0.0002 0.0063 0.0014 -0.0155 0.0009 28. C 0.0010 0.0177 0.0150 0.0036 -0.0066 0.0099 -0.0048 0.0025 -0.0037 29. H 0.0001 0.0033 0.0025 0.0008 0.0001 0.0009 0.0005 0.0042 0.0012 30. H 0.0016 -0.0103 -0.0100 -0.0036 0.0026 0.0002 0.0009 -0.0029 0.0003 31. H 0.0001 0.0026 0.0028 0.0015 -0.0013 -0.0001 0.0004 0.0014 -0.0005 32. C -0.0080 0.0341 0.0045 -0.0139 -0.0057 -0.0761 -0.1126 0.0041 0.0132 33. C 0.0110 -0.0774 0.0224 -0.0339 0.0121 -0.0279 0.0313 -0.0085 -0.0074 34. C -0.0142 -0.0137 -0.0143 -0.0100 -0.0125 -0.0271 -0.0003 -0.0064 -0.0054 35. H 0.0055 0.0472 -0.0023 0.0098 0.0080 -0.0010 0.0026 0.0030 0.0014 36. C 0.0081 -0.0143 0.0043 -0.0049 0.0036 -0.0524 -0.0169 0.0270 0.0078 37. H 0.0020 -0.0077 0.0021 -0.0050 0.0041 0.0298 0.0208 -0.0058 0.0017 38. C 0.0019 -0.0437 -0.0011 0.0037 -0.0015 0.0038 -0.0128 -0.0323 -0.0156 39. H -0.0006 0.0021 0.0006 -0.0022 0.0026 0.0249 0.0067 -0.0210 -0.0023 40. C -0.0014 0.0085 -0.0025 0.0021 -0.0037 -0.1924 -0.0216 0.1482 -0.0054 41. C 0.0330 -0.4947 -0.0250 -0.0890 -0.0014 0.0229 -0.0114 -0.0044 0.0029 42. H -0.0296 0.0777 -0.0209 -0.0371 0.0767 0.0018 0.0016 -0.0016 -0.0001 43. C 1.2738 0.1398 0.0242 0.0245 -0.0163 -0.0016 -0.0010 0.0052 -0.0002 44. H 0.0414 -0.0378 0.0144 0.0005 -0.0059 0.0003 -0.0006 -0.0001 -0.0005 45. H 0.0232 -0.0203 0.0160 -0.0052 -0.0028 0.0008 -0.0010 -0.0022 -0.0003 46. H 0.0000 0.1350 -0.0186 0.0161 0.0175 -0.0009 0.0021 0.0018 0.0006 47. C 0.1350 0.0000 0.4787 -0.8177 0.8057 -0.0217 0.0106 -0.0023 -0.0019 48. H -0.0186 0.4787 0.0000 0.0132 0.0244 -0.0023 0.0021 0.0015 0.0001 49. H 0.0161 -0.8177 0.0132 0.0000 0.0152 0.0024 -0.0005 0.0010 0.0017 50. H 0.0175 0.8057 0.0244 0.0152 0.0000 -0.0006 -0.0008 -0.0002 -0.0011 51. C -0.0009 -0.0217 -0.0023 0.0024 -0.0006 0.0000 -0.1542 0.4128 0.0217 52. H 0.0021 0.0106 0.0021 -0.0005 -0.0008 -0.1542 0.0000 0.0690 0.1043 53. C 0.0018 -0.0023 0.0015 0.0010 -0.0002 0.4128 0.0690 0.0000 1.0833 54. H 0.0006 -0.0019 0.0001 0.0017 -0.0011 0.0217 0.1043 1.0833 0.0000 55. H 0.0005 0.0034 0.0012 -0.0018 0.0010 0.0361 -0.0373 1.3817 0.0359 56. H -0.0008 -0.0033 -0.0010 0.0002 0.0003 -0.0160 -0.0482 -0.6992 0.0194 57. C -0.0004 0.0191 0.0002 -0.0016 -0.0002 -1.1865 0.0537 0.0455 0.0094 58. H -0.0004 -0.0022 0.0001 0.0001 0.0003 0.0121 -0.0417 0.0285 0.0090 59. H 0.0000 0.0041 -0.0003 -0.0005 0.0004 0.0538 -0.0386 -0.0165 0.0003 60. H 0.0004 0.0023 0.0006 0.0002 -0.0004 0.0129 0.0978 0.0008 0.0045 61. P 0.0432 -0.0092 -0.0012 -0.0047 0.0037 -0.0181 0.0146 -0.0039 0.0070 62. C 0.0170 0.0006 -0.0010 0.0011 0.0008 -0.0062 0.0163 0.0022 0.0029 63. C 0.0117 -0.0003 0.0008 0.0001 -0.0010 0.0004 -0.0021 0.0001 -0.0010 64. C 0.0009 -0.0005 -0.0008 -0.0005 0.0014 -0.0019 0.0035 0.0004 0.0009 65. H 0.0007 0.0002 0.0002 0.0004 -0.0006 0.0002 -0.0006 -0.0001 -0.0002 66. C 0.0021 -0.0015 -0.0003 0.0011 -0.0016 -0.0013 0.0011 0.0005 0.0002 67. H -0.0003 0.0009 0.0002 0.0008 0.0001 -0.0002 0.0004 -0.0001 0.0000 68. C 0.0026 0.0101 0.0018 0.0033 0.0001 -0.0006 0.0004 -0.0001 -0.0003 69. H 0.0004 0.0010 0.0003 -0.0006 0.0007 -0.0003 -0.0001 -0.0001 0.0002 70. C 0.0012 -0.0025 -0.0010 -0.0087 0.0048 -0.0014 -0.0018 0.0010 0.0010 71. C 0.0012 0.0046 0.0015 0.0040 -0.0058 -0.0005 0.0011 0.0002 -0.0014 72. H 0.0031 0.0080 0.0007 -0.0001 0.0007 -0.0008 0.0005 -0.0008 -0.0001 73. C 0.0006 -0.0021 0.0001 -0.0007 0.0006 0.0000 0.0002 0.0001 0.0001 74. H 0.0006 0.0017 0.0003 0.0009 -0.0010 0.0001 -0.0002 0.0001 -0.0002 75. H 0.0008 -0.0003 -0.0001 -0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 76. H 0.0017 0.0001 -0.0005 -0.0005 0.0005 0.0000 -0.0007 -0.0003 -0.0001 77. C 0.0010 -0.0017 -0.0005 -0.0010 0.0010 0.0000 -0.0013 0.0004 0.0001 78. H -0.0001 -0.0004 -0.0001 -0.0003 0.0003 0.0004 0.0003 -0.0002 0.0001 79. H 0.0004 -0.0002 0.0000 0.0002 0.0000 -0.0002 -0.0001 0.0000 0.0000 80. H 0.0002 0.0005 0.0002 0.0006 -0.0006 -0.0001 0.0001 0.0000 -0.0002 81. C -0.0027 0.0163 0.0008 -0.0011 0.0021 -0.0071 0.0021 0.0002 0.0019 82. H -0.0048 0.0078 0.0012 0.0034 0.0013 -0.0027 -0.0009 0.0007 0.0001 83. C -0.0053 -0.0137 -0.0027 0.0152 -0.0046 0.0006 0.0011 0.0001 0.0000 84. H -0.0002 0.0022 0.0005 0.0004 -0.0004 0.0001 -0.0010 0.0003 -0.0002 85. H 0.0020 0.0117 0.0011 -0.0052 -0.0001 0.0000 0.0000 0.0000 -0.0002 86. H -0.0025 -0.0050 -0.0010 0.0019 0.0001 -0.0008 0.0007 -0.0003 0.0003 87. C 0.0020 -0.0184 -0.0025 0.0137 -0.0038 -0.0071 0.0019 -0.0015 0.0007 88. H -0.0007 -0.0028 0.0003 0.0024 -0.0008 0.0018 -0.0012 0.0005 -0.0002 89. H -0.0004 0.0043 -0.0012 -0.0052 0.0010 -0.0010 -0.0009 0.0004 -0.0001 90. H -0.0001 0.0005 -0.0002 0.0013 0.0011 0.0000 -0.0009 -0.0012 -0.0010 91. C 0.0001 -0.0159 0.0016 -0.0001 -0.0017 -0.0047 -0.0028 -0.0004 0.0004 92. C -0.0126 -0.0130 0.0008 -0.0045 0.0042 0.0005 0.0048 0.0008 0.0008 93. C 0.0003 0.0048 -0.0006 0.0005 0.0005 -0.0008 0.0013 -0.0004 -0.0001 94. H 0.0005 0.0010 0.0001 0.0005 -0.0004 -0.0007 0.0000 -0.0002 0.0001 95. C 0.0020 0.0114 -0.0010 0.0033 -0.0029 0.0003 -0.0021 -0.0010 -0.0013 96. H 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0002 -0.0001 0.0000 0.0000 97. C -0.0075 -0.0001 0.0015 0.0005 -0.0012 -0.0003 -0.0008 0.0003 0.0002 98. H 0.0005 0.0002 0.0001 -0.0006 0.0002 -0.0006 -0.0001 -0.0002 0.0002 99. C -0.0024 -0.0161 0.0022 -0.0042 0.0033 -0.0010 0.0007 0.0016 0.0019 100. C -0.0014 0.0014 -0.0014 -0.0009 0.0002 -0.0055 0.0037 0.0029 0.0018 101. H -0.0021 -0.0018 -0.0008 -0.0007 0.0020 0.0038 -0.0092 0.0015 -0.0011 102. C -0.0012 0.0002 0.0006 -0.0008 0.0007 0.0006 0.0037 -0.0003 0.0001 103. H 0.0002 -0.0003 -0.0002 -0.0002 0.0001 -0.0004 -0.0017 0.0003 0.0001 104. H 0.0001 0.0007 -0.0001 0.0003 -0.0004 0.0002 0.0015 -0.0001 0.0000 105. H -0.0005 0.0007 0.0002 -0.0001 0.0003 -0.0004 -0.0007 -0.0004 0.0002 106. C -0.0028 -0.0007 0.0011 0.0006 -0.0011 -0.0101 0.0048 0.0039 0.0046 107. H 0.0002 -0.0009 -0.0003 -0.0002 0.0004 0.0022 0.0017 -0.0006 -0.0002 108. H -0.0035 -0.0024 0.0008 -0.0001 0.0000 0.0042 0.0025 -0.0020 -0.0015 109. H 0.0003 -0.0005 -0.0002 0.0003 -0.0001 0.0035 -0.0021 -0.0003 -0.0001 110. C 0.0176 0.0007 0.0016 0.0001 -0.0012 -0.0021 -0.0011 -0.0003 0.0002 111. H -0.0071 0.0119 -0.0002 -0.0063 0.0023 0.0001 0.0001 -0.0003 0.0003 112. C -0.0032 0.0023 -0.0005 -0.0013 0.0009 0.0002 -0.0005 -0.0002 0.0002 113. H -0.0006 -0.0011 0.0001 -0.0002 0.0003 0.0002 -0.0002 0.0004 0.0002 114. H 0.0006 0.0009 0.0004 0.0002 -0.0004 -0.0002 -0.0003 -0.0001 -0.0001 115. H 0.0018 -0.0002 -0.0002 0.0003 0.0003 0.0002 0.0001 -0.0001 -0.0001 116. C -0.0107 -0.0005 0.0057 -0.0007 -0.0025 -0.0007 0.0013 0.0014 0.0006 117. H 0.0031 0.0058 0.0019 -0.0010 -0.0019 -0.0002 0.0004 0.0002 0.0001 118. H 0.0039 0.0024 0.0006 -0.0012 -0.0012 -0.0003 0.0000 0.0002 0.0001 119. H -0.0017 -0.0015 -0.0015 0.0007 0.0017 0.0002 0.0003 -0.0002 0.0001 Atom 55 56 57 58 59 60 61 62 63 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0067 -0.0017 0.0260 -0.0141 -0.0005 0.0262 0.6638 0.0790 0.0305 2. P 0.0178 0.0150 0.0262 0.0294 0.0009 0.0127 -0.3960 -0.1248 0.0178 3. C -0.0029 0.0335 0.0247 0.0126 0.0056 0.0001 -0.0146 -0.0336 0.0008 4. C 0.0129 0.0186 -0.0042 0.0027 0.0032 -0.0077 0.0286 0.0437 -0.0105 5. C -0.0094 0.0078 -0.0127 0.0024 0.0025 -0.0091 0.0139 -0.0056 0.0000 6. H -0.0027 0.0006 -0.0016 0.0002 -0.0005 0.0000 0.0025 0.0057 -0.0005 7. C -0.0056 0.0159 0.0220 0.0008 -0.0055 0.0105 -0.0162 -0.0556 0.0119 8. H -0.0002 0.0028 0.0002 -0.0003 0.0003 -0.0002 0.0001 -0.0045 0.0002 9. C 0.0069 0.0253 0.0202 0.0014 -0.0040 0.0045 -0.0037 0.0087 -0.0011 10. H 0.0016 -0.0014 0.0015 0.0006 -0.0004 0.0008 0.0027 0.0039 0.0003 11. C 0.0053 0.0454 -0.0145 0.0057 0.0028 -0.0135 0.0212 0.0469 -0.0061 12. C 0.0012 -0.0026 -0.0077 -0.0001 0.0000 -0.0024 0.0186 -0.0048 -0.0014 13. H 0.0024 0.0027 -0.0079 0.0017 -0.0005 -0.0025 0.0037 -0.0055 0.0012 14. C -0.0082 -0.0045 0.0044 0.0006 -0.0031 0.0007 0.0353 0.0144 -0.0017 15. H 0.0007 0.0006 -0.0046 0.0004 -0.0002 -0.0016 0.0063 0.0014 -0.0010 16. H -0.0009 -0.0002 0.0013 -0.0008 -0.0011 0.0014 0.0029 -0.0020 0.0011 17. H 0.0017 0.0004 0.0023 -0.0006 0.0007 0.0014 0.0038 0.0040 0.0021 18. C -0.0324 -0.0008 -0.0072 -0.0011 -0.0107 -0.0011 0.0138 0.0020 -0.0014 19. H -0.0200 0.0018 -0.0124 0.0019 -0.0104 0.0003 -0.0003 -0.0006 0.0001 20. H 0.0020 0.0003 -0.0005 -0.0001 -0.0001 0.0000 -0.0010 0.0022 -0.0004 21. H 0.0018 0.0005 0.0022 0.0000 0.0017 -0.0004 0.0049 -0.0003 0.0000 22. C -0.0011 -0.0002 0.0025 -0.0003 -0.0009 0.0005 0.0063 -0.0076 0.0010 23. H -0.0003 0.0014 0.0036 0.0002 0.0008 -0.0006 0.0074 -0.0022 -0.0038 24. C 0.0035 0.0028 0.0034 -0.0048 0.0034 -0.0008 0.0150 -0.0001 0.0015 25. H -0.0002 0.0006 0.0027 0.0011 0.0002 -0.0006 0.0098 -0.0048 0.0009 26. H -0.0009 0.0003 -0.0017 0.0001 0.0000 -0.0001 0.0002 0.0055 -0.0007 27. H -0.0008 0.0050 -0.0056 -0.0005 -0.0018 0.0019 -0.0012 0.0023 0.0005 28. C 0.0054 0.0056 -0.0169 -0.0003 -0.0011 -0.0042 -0.0099 0.0201 0.0003 29. H 0.0000 0.0009 0.0002 0.0004 -0.0004 -0.0001 0.0154 0.0103 0.0002 30. H -0.0003 -0.0012 -0.0007 -0.0004 -0.0002 0.0004 -0.0016 0.0020 0.0003 31. H 0.0000 0.0012 0.0023 0.0001 0.0009 0.0000 -0.0091 0.0014 0.0000 32. C -0.0274 0.0130 -0.0653 0.0013 0.0023 -0.0016 0.0102 0.0048 0.0008 33. C 0.0107 -0.0047 0.0268 0.0016 0.0042 0.0097 0.0052 -0.0039 -0.0032 34. C 0.0201 -0.0028 -0.0591 0.0048 -0.0041 -0.0036 0.0014 0.0015 -0.0004 35. H 0.0002 -0.0012 0.0054 -0.0010 -0.0008 0.0026 -0.0028 0.0018 0.0001 36. C 0.0052 -0.0077 0.0162 -0.0022 0.0175 -0.0052 -0.0151 0.0021 0.0011 37. H -0.0048 0.0013 0.0007 0.0013 -0.0045 0.0024 0.0044 -0.0009 -0.0005 38. C 0.0027 0.0198 -0.0355 0.0069 0.0360 -0.0099 0.0013 -0.0004 0.0013 39. H 0.0000 0.0064 -0.0367 0.0036 0.0026 0.0019 0.0023 0.0049 -0.0002 40. C 0.0836 0.0138 -0.0687 0.0011 0.0589 -0.0178 0.0023 -0.0164 0.0001 41. C -0.0043 0.0037 -0.0371 0.0046 -0.0097 0.0027 -0.0130 0.0101 0.0035 42. H -0.0005 0.0010 -0.0007 0.0008 -0.0011 0.0011 0.0129 0.0047 0.0022 43. C 0.0016 -0.0004 -0.0055 -0.0001 0.0012 -0.0024 0.0534 0.0230 0.0058 44. H -0.0003 0.0007 0.0027 -0.0005 0.0015 -0.0008 0.0045 -0.0064 -0.0016 45. H 0.0000 0.0001 -0.0007 0.0008 -0.0017 0.0012 -0.0051 -0.0028 0.0048 46. H 0.0005 -0.0008 -0.0004 -0.0004 0.0000 0.0004 0.0432 0.0170 0.0117 47. C 0.0034 -0.0033 0.0191 -0.0022 0.0041 0.0023 -0.0092 0.0006 -0.0003 48. H 0.0012 -0.0010 0.0002 0.0001 -0.0003 0.0006 -0.0012 -0.0010 0.0008 49. H -0.0018 0.0002 -0.0016 0.0001 -0.0005 0.0002 -0.0047 0.0011 0.0001 50. H 0.0010 0.0003 -0.0002 0.0003 0.0004 -0.0004 0.0037 0.0008 -0.0010 51. C 0.0361 -0.0160 -1.1865 0.0121 0.0538 0.0129 -0.0181 -0.0062 0.0004 52. H -0.0373 -0.0482 0.0537 -0.0417 -0.0386 0.0978 0.0146 0.0163 -0.0021 53. C 1.3817 -0.6992 0.0455 0.0285 -0.0165 0.0008 -0.0039 0.0022 0.0001 54. H 0.0359 0.0194 0.0094 0.0090 0.0003 0.0045 0.0070 0.0029 -0.0010 55. H 0.0000 0.0252 0.0069 0.0153 -0.0107 -0.0009 -0.0042 0.0007 0.0004 56. H 0.0252 0.0000 -0.0555 -0.0162 0.0135 0.0085 0.0013 -0.0001 0.0008 57. C 0.0069 -0.0555 0.0000 0.1996 1.3057 1.1697 0.0104 -0.0002 -0.0003 58. H 0.0153 -0.0162 0.1996 0.0000 0.0267 0.0236 -0.0021 -0.0023 0.0002 59. H -0.0107 0.0135 1.3057 0.0267 0.0000 0.0358 -0.0008 0.0009 0.0001 60. H -0.0009 0.0085 1.1697 0.0236 0.0358 0.0000 0.0055 0.0021 -0.0006 61. P -0.0042 0.0013 0.0104 -0.0021 -0.0008 0.0055 0.0000 -1.1727 -0.1306 62. C 0.0007 -0.0001 -0.0002 -0.0023 0.0009 0.0021 -1.1727 0.0000 1.0845 63. C 0.0004 0.0008 -0.0003 0.0002 0.0001 -0.0006 -0.1306 1.0845 0.0000 64. C 0.0000 -0.0001 0.0003 -0.0007 0.0001 0.0007 -0.1805 0.0033 -1.0501 65. H 0.0001 0.0002 0.0000 0.0000 0.0001 -0.0001 0.0229 0.0489 -0.0372 66. C 0.0001 -0.0001 0.0001 -0.0001 0.0001 0.0002 -0.0667 0.0493 -0.1083 67. H 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.0000 -0.0265 -0.0045 -0.0746 68. C 0.0004 0.0002 -0.0007 -0.0001 0.0002 -0.0002 -0.2013 -0.2211 -0.0729 69. H -0.0001 0.0001 0.0003 0.0000 0.0000 0.0001 0.0213 -0.0221 0.0015 70. C -0.0005 0.0010 0.0016 -0.0003 0.0000 0.0004 -0.0965 -0.4461 -0.0394 71. C 0.0011 0.0002 -0.0014 -0.0003 0.0006 -0.0005 -0.0762 -0.1559 -0.6697 72. H -0.0002 0.0003 0.0006 0.0003 -0.0001 0.0003 -0.0348 -0.1058 -0.0030 73. C -0.0001 0.0002 0.0001 -0.0001 0.0001 0.0000 0.0177 0.0309 0.0738 74. H 0.0002 0.0000 -0.0002 0.0002 0.0001 -0.0002 -0.0252 -0.0141 -0.0240 75. H 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0158 0.0178 0.1055 76. H -0.0001 0.0002 -0.0002 -0.0001 -0.0002 0.0001 0.0143 -0.0261 -0.0411 77. C 0.0000 0.0002 0.0003 -0.0005 0.0002 0.0002 0.0122 0.0322 0.2027 78. H -0.0001 -0.0002 -0.0001 0.0001 -0.0002 0.0000 0.0055 0.0063 -0.0404 79. H -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0059 -0.0022 0.1321 80. H 0.0001 0.0001 -0.0002 0.0001 0.0001 -0.0001 -0.0124 -0.0017 -0.0190 81. C -0.0010 0.0002 0.0015 0.0001 -0.0004 0.0008 -0.1315 -0.1408 0.0406 82. H 0.0002 0.0002 0.0003 0.0005 -0.0001 0.0000 -0.0945 -0.0282 0.0035 83. C 0.0002 -0.0002 -0.0003 0.0000 -0.0002 0.0002 -0.0001 -0.0508 -0.0099 84. H 0.0001 0.0003 0.0000 0.0001 0.0002 -0.0002 -0.0103 -0.0173 -0.0021 85. H 0.0002 0.0000 0.0004 0.0000 0.0001 0.0000 0.0064 0.0177 0.0084 86. H -0.0002 -0.0001 0.0001 -0.0002 -0.0001 0.0003 -0.0130 -0.0189 0.0002 87. C -0.0009 0.0003 0.0013 -0.0004 -0.0009 0.0013 0.0166 0.0179 -0.0092 88. H 0.0001 0.0001 -0.0003 0.0003 0.0001 -0.0003 -0.0268 -0.0084 -0.0081 89. H 0.0002 0.0002 0.0002 0.0001 0.0001 -0.0001 0.0107 -0.0064 0.0116 90. H 0.0003 0.0002 -0.0010 -0.0002 -0.0001 -0.0003 -0.0181 -0.0235 -0.0060 91. C -0.0007 0.0004 0.0005 -0.0009 -0.0007 0.0010 -0.0084 -0.1079 -0.0045 92. C -0.0007 -0.0005 -0.0025 0.0000 -0.0014 0.0003 0.0822 0.0846 0.0104 93. C -0.0001 -0.0001 -0.0008 -0.0014 -0.0004 0.0007 -0.0118 -0.0063 -0.0073 94. H -0.0001 0.0000 0.0003 -0.0001 0.0001 0.0001 -0.0118 0.0190 0.0018 95. C 0.0007 0.0004 -0.0002 -0.0006 0.0002 -0.0003 -0.0837 -0.0911 -0.0048 96. H 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 0.0405 -0.0065 -0.0012 97. C 0.0000 0.0000 0.0013 0.0008 0.0005 -0.0003 -0.0699 0.0212 0.0041 98. H -0.0002 0.0000 0.0004 0.0001 -0.0001 0.0001 -0.0314 0.0042 0.0022 99. C -0.0009 -0.0001 0.0021 -0.0009 0.0002 0.0008 0.2926 0.0559 -0.0120 100. C -0.0004 -0.0013 0.0071 0.0073 0.0026 -0.0033 -0.0613 -0.0276 0.0134 101. H 0.0012 0.0002 -0.0010 0.0022 -0.0002 -0.0015 0.0388 0.0690 0.0019 102. C 0.0000 -0.0001 -0.0043 -0.0018 -0.0009 0.0002 0.0231 -0.0061 -0.0120 103. H 0.0000 -0.0001 0.0017 0.0012 0.0002 -0.0002 0.0117 0.0009 -0.0108 104. H -0.0001 0.0000 0.0002 -0.0008 0.0000 0.0004 -0.0091 -0.0086 0.0011 105. H -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0143 0.0101 -0.0031 106. C -0.0011 -0.0028 0.0020 0.0090 -0.0033 -0.0017 0.0323 0.0195 0.0033 107. H -0.0001 0.0002 -0.0020 0.0019 -0.0012 0.0001 0.0003 0.0079 0.0011 108. H 0.0009 0.0021 -0.0067 -0.0095 0.0018 0.0009 0.0165 -0.0099 -0.0013 109. H 0.0004 0.0007 0.0023 -0.0016 -0.0005 0.0005 0.0025 0.0073 0.0009 110. C -0.0002 0.0002 0.0019 -0.0004 0.0005 0.0003 -0.0107 0.0392 0.0023 111. H -0.0002 0.0002 -0.0005 0.0002 -0.0007 0.0005 -0.0083 -0.0491 -0.0110 112. C -0.0002 0.0002 -0.0005 0.0006 -0.0006 0.0001 0.0450 0.0226 -0.0113 113. H -0.0001 0.0001 0.0001 0.0000 0.0001 -0.0001 0.0071 -0.0013 0.0019 114. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0038 0.0019 115. H 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0094 -0.0043 0.0032 116. C -0.0001 0.0003 0.0004 -0.0006 0.0006 -0.0005 0.0048 -0.0025 -0.0021 117. H -0.0001 0.0002 0.0000 -0.0003 0.0001 -0.0001 0.0023 0.0078 0.0021 118. H 0.0000 -0.0001 0.0002 -0.0001 0.0001 0.0000 -0.0036 0.0132 0.0003 119. H -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0002 -0.0031 -0.0076 -0.0033 Atom 64 65 66 67 68 69 70 71 72 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0009 0.0024 -0.0182 -0.0068 -0.0461 0.0044 0.0879 -0.0578 -0.0309 2. P -0.0356 0.0046 -0.0137 -0.0021 0.0073 -0.0057 -0.0288 0.0298 0.0039 3. C -0.0051 0.0013 -0.0002 -0.0016 -0.0071 -0.0004 0.0028 -0.0024 -0.0028 4. C 0.0126 -0.0030 0.0026 0.0014 0.0027 -0.0004 0.0035 -0.0070 -0.0039 5. C -0.0008 0.0003 -0.0012 0.0002 0.0001 0.0005 0.0005 -0.0008 0.0002 6. H 0.0012 -0.0002 0.0005 0.0002 0.0006 -0.0001 -0.0001 0.0005 -0.0001 7. C -0.0161 0.0041 -0.0038 -0.0019 -0.0046 0.0007 -0.0041 0.0071 0.0059 8. H -0.0009 0.0002 -0.0004 -0.0001 -0.0005 0.0002 0.0000 -0.0004 0.0005 9. C 0.0026 -0.0004 0.0004 0.0005 0.0030 -0.0001 -0.0010 0.0001 0.0004 10. H 0.0007 -0.0002 0.0003 0.0001 0.0007 -0.0001 0.0002 0.0005 -0.0004 11. C 0.0122 -0.0030 0.0031 0.0013 0.0046 -0.0006 0.0049 -0.0052 -0.0067 12. C -0.0005 0.0002 0.0010 -0.0002 -0.0004 0.0004 0.0001 -0.0021 0.0029 13. H -0.0011 0.0004 -0.0011 -0.0003 -0.0014 0.0004 0.0028 -0.0014 0.0002 14. C 0.0063 -0.0022 -0.0024 0.0000 -0.0035 0.0012 0.0159 -0.0163 -0.0129 15. H 0.0007 -0.0001 -0.0002 0.0000 -0.0006 0.0003 0.0023 -0.0016 -0.0007 16. H -0.0006 -0.0001 -0.0003 -0.0001 -0.0001 0.0000 0.0001 -0.0009 -0.0001 17. H -0.0005 -0.0002 0.0001 -0.0002 -0.0001 0.0007 0.0057 -0.0033 0.0014 18. C 0.0018 -0.0003 -0.0009 -0.0001 -0.0017 0.0006 0.0057 -0.0049 -0.0042 19. H 0.0001 0.0001 -0.0005 0.0000 -0.0004 0.0001 0.0014 -0.0007 -0.0015 20. H 0.0004 -0.0001 0.0004 0.0001 0.0005 -0.0001 -0.0005 0.0006 0.0003 21. H 0.0000 0.0001 0.0001 0.0000 -0.0005 0.0001 0.0000 -0.0006 0.0005 22. C -0.0017 0.0001 -0.0007 -0.0001 0.0000 0.0002 -0.0014 -0.0004 0.0002 23. H 0.0025 -0.0003 -0.0021 0.0004 0.0003 0.0003 -0.0022 -0.0037 -0.0040 24. C 0.0001 0.0001 -0.0006 -0.0002 -0.0007 0.0005 0.0034 -0.0020 -0.0018 25. H -0.0012 0.0002 -0.0007 -0.0002 -0.0009 0.0004 0.0020 -0.0013 -0.0004 26. H 0.0014 -0.0003 0.0005 0.0001 0.0005 -0.0001 0.0001 -0.0002 0.0002 27. H 0.0005 0.0000 0.0003 0.0000 0.0005 0.0000 0.0004 0.0007 -0.0001 28. C 0.0046 -0.0007 0.0017 0.0007 0.0040 -0.0002 0.0020 0.0012 -0.0048 29. H 0.0020 -0.0002 0.0015 0.0001 0.0015 0.0000 0.0032 0.0011 0.0014 30. H 0.0001 0.0000 0.0001 0.0001 0.0009 -0.0002 0.0009 0.0004 -0.0005 31. H 0.0007 -0.0001 -0.0001 0.0001 0.0009 -0.0001 -0.0016 0.0005 -0.0006 32. C 0.0014 0.0001 0.0012 -0.0002 0.0000 -0.0001 0.0030 0.0018 0.0018 33. C 0.0032 -0.0002 -0.0009 -0.0004 -0.0031 0.0001 0.0053 -0.0045 0.0022 34. C 0.0001 -0.0001 0.0003 0.0000 0.0002 0.0000 0.0015 0.0003 -0.0015 35. H 0.0002 0.0000 0.0005 0.0000 -0.0001 -0.0002 -0.0007 0.0010 -0.0003 36. C 0.0000 -0.0002 0.0000 -0.0001 0.0009 -0.0004 -0.0011 0.0016 -0.0005 37. H 0.0006 -0.0002 -0.0006 -0.0002 -0.0011 0.0003 0.0030 -0.0035 -0.0001 38. C -0.0011 0.0002 0.0006 0.0002 0.0010 0.0000 -0.0028 0.0033 -0.0008 39. H 0.0007 -0.0001 0.0009 0.0002 0.0009 -0.0002 -0.0020 0.0023 0.0002 40. C -0.0026 0.0003 -0.0029 -0.0005 -0.0035 0.0010 0.0063 -0.0080 -0.0008 41. C -0.0026 0.0001 0.0014 0.0013 0.0073 -0.0004 -0.0017 0.0067 -0.0019 42. H 0.0021 0.0001 0.0002 -0.0005 -0.0013 0.0002 0.0011 -0.0034 0.0017 43. C 0.0021 -0.0020 -0.0024 0.0028 0.0145 0.0022 0.0054 -0.0115 -0.0035 44. H -0.0024 0.0003 -0.0017 0.0006 0.0020 0.0006 0.0021 0.0009 -0.0009 45. H -0.0007 0.0003 -0.0007 -0.0004 -0.0032 -0.0005 -0.0154 0.0013 0.0006 46. H 0.0009 0.0007 0.0021 -0.0003 0.0026 0.0004 0.0012 0.0012 0.0031 47. C -0.0005 0.0002 -0.0015 0.0009 0.0101 0.0010 -0.0025 0.0046 0.0080 48. H -0.0008 0.0002 -0.0003 0.0002 0.0018 0.0003 -0.0010 0.0015 0.0007 49. H -0.0005 0.0004 0.0011 0.0008 0.0033 -0.0006 -0.0087 0.0040 -0.0001 50. H 0.0014 -0.0006 -0.0016 0.0001 0.0001 0.0007 0.0048 -0.0058 0.0007 51. C -0.0019 0.0002 -0.0013 -0.0002 -0.0006 -0.0003 -0.0014 -0.0005 -0.0008 52. H 0.0035 -0.0006 0.0011 0.0004 0.0004 -0.0001 -0.0018 0.0011 0.0005 53. C 0.0004 -0.0001 0.0005 -0.0001 -0.0001 -0.0001 0.0010 0.0002 -0.0008 54. H 0.0009 -0.0002 0.0002 0.0000 -0.0003 0.0002 0.0010 -0.0014 -0.0001 55. H 0.0000 0.0001 0.0001 0.0000 0.0004 -0.0001 -0.0005 0.0011 -0.0002 56. H -0.0001 0.0002 -0.0001 -0.0001 0.0002 0.0001 0.0010 0.0002 0.0003 57. C 0.0003 0.0000 0.0001 -0.0001 -0.0007 0.0003 0.0016 -0.0014 0.0006 58. H -0.0007 0.0000 -0.0001 -0.0001 -0.0001 0.0000 -0.0003 -0.0003 0.0003 59. H 0.0001 0.0001 0.0001 0.0000 0.0002 0.0000 0.0000 0.0006 -0.0001 60. H 0.0007 -0.0001 0.0002 0.0000 -0.0002 0.0001 0.0004 -0.0005 0.0003 61. P -0.1805 0.0229 -0.0667 -0.0265 -0.2013 0.0213 -0.0965 -0.0762 -0.0348 62. C 0.0033 0.0489 0.0493 -0.0045 -0.2211 -0.0221 -0.4461 -0.1559 -0.1058 63. C -1.0501 -0.0372 -0.1083 -0.0746 -0.0729 0.0015 -0.0394 -0.6697 -0.0030 64. C 0.0000 0.2785 -0.7893 0.0518 -0.0656 -0.0505 0.0201 -0.1362 0.1538 65. H 0.2785 0.0000 0.1192 -0.0709 0.0122 -0.0085 0.0146 0.0433 0.0118 66. C -0.7893 0.1192 0.0000 -0.8226 0.5648 0.0738 -0.0162 -0.0844 -0.0348 67. H 0.0518 -0.0709 -0.8226 0.0000 0.0543 -0.0760 -0.0831 0.0270 0.0241 68. C -0.0656 0.0122 0.5648 0.0543 0.0000 -0.6288 -1.0318 -0.0514 -0.0033 69. H -0.0505 -0.0085 0.0738 -0.0760 -0.6288 0.0000 -0.0624 0.0003 -0.0002 70. C 0.0201 0.0146 -0.0162 -0.0831 -1.0318 -0.0624 0.0000 -0.0608 0.0216 71. C -0.1362 0.0433 -0.0844 0.0270 -0.0514 0.0003 -0.0608 0.0000 1.5267 72. H 0.1538 0.0118 -0.0348 0.0241 -0.0033 -0.0002 0.0216 1.5267 0.0000 73. C 0.0780 0.0026 0.0079 -0.0016 0.0118 -0.0032 0.0098 0.3695 -0.1015 74. H 0.0081 -0.0030 -0.0068 0.0032 -0.0008 0.0009 0.0018 -0.0007 0.1062 75. H 0.0172 -0.0007 0.0173 -0.0045 -0.0020 -0.0001 0.0175 0.0472 -0.0401 76. H 0.0006 0.0088 -0.0067 -0.0001 -0.0034 -0.0010 -0.0090 -0.0160 -0.0495 77. C 0.1136 -0.0017 -0.0195 -0.0025 -0.0031 -0.0022 -0.0012 0.5553 -0.0789 78. H 0.0143 0.0026 -0.0073 0.0006 -0.0035 -0.0005 -0.0062 -0.0392 -0.0361 79. H 0.0064 0.0033 0.0036 -0.0043 0.0124 -0.0010 0.0191 0.0563 -0.0484 80. H 0.0132 0.0036 0.0067 0.0040 -0.0046 0.0014 -0.0013 -0.0062 0.1061 81. C -0.0088 0.0092 0.0573 -0.0037 0.0222 -0.0034 0.8038 -0.0335 -0.0040 82. H 0.0044 0.0011 -0.0039 0.0180 0.1191 0.0144 0.0715 0.0088 0.0082 83. C 0.0216 -0.0022 0.0080 -0.0043 -0.0330 0.0107 -0.0446 0.0021 -0.0021 84. H 0.0013 -0.0005 -0.0038 0.0008 0.0077 0.0031 -0.0396 0.0008 0.0013 85. H -0.0059 -0.0010 0.0095 -0.0045 0.0023 0.0025 0.0668 0.0060 -0.0018 86. H 0.0012 0.0012 -0.0036 0.0046 0.0197 0.0071 0.0024 -0.0071 0.0026 87. C -0.0294 -0.0014 -0.0202 0.0017 0.0916 0.0277 -0.0118 -0.0064 -0.0050 88. H -0.0030 0.0009 0.0030 0.0042 0.0161 -0.0024 -0.0029 -0.0020 0.0029 89. H 0.0118 -0.0002 0.0023 -0.0043 -0.0120 -0.0004 0.0686 0.0050 -0.0013 90. H -0.0054 -0.0006 -0.0048 0.0008 0.0129 0.0064 -0.0282 0.0023 0.0015 91. C 0.0099 -0.0004 -0.0082 -0.0024 0.0071 -0.0021 0.0428 0.0202 -0.0246 92. C 0.0125 -0.0029 -0.0010 0.0025 0.0111 -0.0025 -0.0189 -0.0481 -0.0077 93. C 0.0034 -0.0006 -0.0028 0.0014 0.0010 -0.0001 0.0080 0.0184 0.0083 94. H 0.0019 -0.0005 -0.0012 0.0004 0.0046 -0.0009 -0.0006 0.0018 0.0012 95. C -0.0243 0.0044 0.0104 -0.0037 -0.0181 0.0037 -0.0022 -0.0156 -0.0055 96. H -0.0012 0.0003 0.0017 -0.0002 -0.0020 0.0005 0.0005 -0.0026 0.0008 97. C -0.0022 0.0003 -0.0021 -0.0010 -0.0001 0.0007 0.0004 -0.0237 -0.0039 98. H 0.0011 -0.0001 -0.0018 0.0002 0.0022 -0.0003 -0.0009 0.0027 0.0001 99. C 0.0315 -0.0029 -0.0111 0.0029 0.0213 -0.0001 0.0209 0.0278 0.0287 100. C 0.0014 0.0005 -0.0058 0.0010 -0.0044 0.0009 -0.0136 0.0117 0.0172 101. H 0.0049 -0.0015 0.0008 0.0017 0.0057 -0.0005 -0.0097 -0.0036 -0.0001 102. C 0.0152 0.0046 -0.0125 0.0026 -0.0047 -0.0002 0.0070 0.0443 -0.0410 103. H 0.0042 -0.0010 0.0014 0.0004 0.0007 0.0004 0.0000 0.0299 0.0286 104. H 0.0007 0.0009 -0.0023 0.0003 -0.0011 0.0003 0.0004 0.0050 -0.0068 105. H 0.0053 0.0005 -0.0018 0.0012 0.0009 -0.0005 -0.0016 0.0147 -0.0022 106. C -0.0059 -0.0002 0.0031 -0.0012 0.0024 -0.0012 0.0003 -0.0179 -0.0118 107. H 0.0008 -0.0004 -0.0008 0.0001 0.0014 -0.0002 0.0015 -0.0028 0.0004 108. H -0.0005 0.0006 -0.0016 -0.0003 -0.0023 0.0005 0.0052 0.0027 -0.0041 109. H -0.0029 -0.0001 0.0030 -0.0003 0.0017 -0.0005 -0.0042 -0.0040 0.0030 110. C -0.0038 -0.0020 -0.0047 0.0011 0.0086 -0.0043 -0.0632 -0.0045 0.0002 111. H 0.0010 0.0009 -0.0003 0.0019 -0.0009 0.0018 -0.0363 -0.0042 0.0040 112. C 0.0026 -0.0022 0.0148 -0.0027 0.0440 0.0033 0.0241 0.0166 0.0067 113. H -0.0029 0.0011 -0.0051 -0.0007 -0.0026 0.0022 -0.0008 -0.0022 0.0008 114. H 0.0009 0.0017 -0.0008 0.0007 0.0082 -0.0028 0.0006 -0.0013 -0.0004 115. H 0.0093 0.0000 0.0236 0.0026 0.0156 0.0008 0.0021 -0.0057 0.0018 116. C -0.0007 0.0016 0.0031 -0.0006 -0.0006 0.0013 -0.0054 -0.0027 -0.0018 117. H 0.0026 0.0005 0.0005 -0.0003 0.0014 0.0001 0.0030 0.0019 0.0002 118. H 0.0003 -0.0004 -0.0021 0.0004 0.0036 -0.0007 0.0004 0.0018 0.0005 119. H -0.0012 0.0006 0.0016 0.0000 -0.0041 0.0002 -0.0002 -0.0020 0.0006 Atom 73 74 75 76 77 78 79 80 81 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0158 -0.0093 0.0093 0.0001 0.0222 0.0057 0.0008 -0.0100 -0.0480 2. P -0.0026 0.0061 0.0000 0.0063 -0.0085 -0.0005 -0.0034 0.0056 -0.0630 3. C 0.0002 0.0006 0.0006 0.0007 0.0006 0.0000 0.0004 -0.0003 -0.0238 4. C 0.0005 -0.0012 -0.0002 -0.0002 0.0011 0.0002 0.0003 -0.0011 0.0075 5. C 0.0005 -0.0003 0.0002 0.0003 0.0000 0.0004 0.0003 -0.0002 0.0022 6. H -0.0002 0.0001 -0.0001 -0.0002 -0.0002 0.0001 0.0000 0.0000 0.0009 7. C -0.0004 0.0014 0.0006 0.0006 -0.0010 -0.0005 -0.0005 0.0015 -0.0182 8. H 0.0002 -0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0008 9. C 0.0000 0.0001 -0.0003 -0.0005 0.0006 -0.0004 -0.0003 0.0003 0.0003 10. H -0.0001 0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0012 11. C 0.0000 -0.0004 -0.0002 -0.0013 0.0018 0.0001 0.0001 -0.0010 0.0124 12. C 0.0001 -0.0003 0.0003 -0.0003 0.0017 0.0001 -0.0001 -0.0003 -0.0009 13. H 0.0002 -0.0002 0.0002 0.0002 0.0008 -0.0006 0.0002 0.0000 0.0009 14. C 0.0018 -0.0030 0.0006 0.0015 0.0007 0.0025 0.0001 -0.0019 0.0162 15. H 0.0004 -0.0004 0.0002 -0.0002 0.0002 -0.0001 0.0000 -0.0004 0.0036 16. H -0.0008 0.0000 -0.0002 0.0010 0.0004 -0.0003 -0.0005 0.0003 0.0005 17. H 0.0015 -0.0013 0.0004 0.0003 0.0014 -0.0006 0.0000 0.0001 0.0098 18. C 0.0009 -0.0008 0.0003 -0.0004 0.0008 0.0011 0.0004 -0.0011 0.0049 19. H 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0003 20. H 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0001 -0.0003 21. H 0.0001 -0.0001 0.0001 0.0001 0.0002 -0.0001 0.0000 -0.0001 0.0005 22. C -0.0002 0.0001 0.0002 0.0005 0.0002 -0.0001 0.0000 -0.0001 0.0022 23. H 0.0008 -0.0013 0.0001 -0.0001 0.0011 0.0012 0.0002 -0.0011 -0.0018 24. C 0.0006 -0.0003 0.0003 -0.0002 0.0009 -0.0001 0.0000 -0.0001 0.0022 25. H 0.0005 -0.0004 0.0002 0.0004 0.0003 0.0001 0.0000 -0.0001 0.0012 26. H -0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0007 27. H 0.0000 0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 28. C 0.0003 0.0000 -0.0003 -0.0019 0.0007 0.0002 0.0002 0.0001 0.0068 29. H 0.0003 -0.0002 -0.0002 0.0013 -0.0004 -0.0004 0.0005 0.0002 0.0007 30. H 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0001 0.0001 0.0000 -0.0015 31. H 0.0000 0.0001 0.0000 -0.0004 0.0000 -0.0001 -0.0001 0.0002 -0.0002 32. C 0.0000 0.0003 -0.0001 -0.0001 0.0003 -0.0007 0.0001 0.0003 -0.0052 33. C -0.0001 -0.0006 0.0004 0.0006 0.0019 -0.0002 0.0003 -0.0005 -0.0072 34. C -0.0001 0.0000 0.0000 -0.0002 -0.0003 0.0000 -0.0001 0.0000 -0.0009 35. H -0.0002 0.0002 -0.0001 -0.0001 -0.0003 0.0000 0.0000 0.0001 -0.0025 36. C -0.0004 0.0003 0.0000 0.0002 -0.0004 0.0001 -0.0002 0.0003 -0.0035 37. H 0.0005 -0.0007 0.0003 0.0003 0.0008 0.0002 0.0000 -0.0004 -0.0004 38. C -0.0005 0.0006 -0.0003 -0.0003 -0.0006 0.0000 0.0000 0.0003 0.0053 39. H -0.0005 0.0004 -0.0003 -0.0003 -0.0006 -0.0002 0.0000 0.0002 0.0009 40. C 0.0018 -0.0016 0.0008 0.0005 0.0011 0.0007 0.0000 -0.0007 0.0026 41. C 0.0000 0.0012 -0.0007 -0.0009 -0.0032 0.0004 -0.0006 0.0008 0.0070 42. H 0.0002 -0.0006 0.0004 0.0000 0.0022 -0.0005 0.0004 -0.0001 -0.0066 43. C 0.0005 -0.0016 0.0014 0.0028 0.0048 -0.0005 0.0007 -0.0024 0.0836 44. H -0.0002 -0.0003 0.0000 0.0001 0.0005 -0.0005 0.0001 0.0001 0.0205 45. H -0.0001 0.0000 0.0004 -0.0013 0.0001 0.0004 0.0000 0.0002 -0.0122 46. H 0.0006 0.0006 0.0008 0.0017 0.0010 -0.0001 0.0004 0.0002 -0.0027 47. C -0.0021 0.0017 -0.0003 0.0001 -0.0017 -0.0004 -0.0002 0.0005 0.0163 48. H 0.0001 0.0003 -0.0001 -0.0005 -0.0005 -0.0001 0.0000 0.0002 0.0008 49. H -0.0007 0.0009 -0.0003 -0.0005 -0.0010 -0.0003 0.0002 0.0006 -0.0011 50. H 0.0006 -0.0010 0.0005 0.0005 0.0010 0.0003 0.0000 -0.0006 0.0021 51. C 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0002 -0.0001 -0.0071 52. H 0.0002 -0.0002 0.0000 -0.0007 -0.0013 0.0003 -0.0001 0.0001 0.0021 53. C 0.0001 0.0001 0.0000 -0.0003 0.0004 -0.0002 0.0000 0.0000 0.0002 54. H 0.0001 -0.0002 0.0000 -0.0001 0.0001 0.0001 0.0000 -0.0002 0.0019 55. H -0.0001 0.0002 0.0000 -0.0001 0.0000 -0.0001 -0.0001 0.0001 -0.0010 56. H 0.0002 0.0000 0.0001 0.0002 0.0002 -0.0002 0.0000 0.0001 0.0002 57. C 0.0001 -0.0002 0.0000 -0.0002 0.0003 -0.0001 0.0000 -0.0002 0.0015 58. H -0.0001 0.0002 0.0000 -0.0001 -0.0005 0.0001 -0.0001 0.0001 0.0001 59. H 0.0001 0.0001 -0.0001 -0.0002 0.0002 -0.0002 0.0000 0.0001 -0.0004 60. H 0.0000 -0.0002 0.0000 0.0001 0.0002 0.0000 0.0001 -0.0001 0.0008 61. P 0.0177 -0.0252 0.0158 0.0143 0.0122 0.0055 0.0059 -0.0124 -0.1315 62. C 0.0309 -0.0141 0.0178 -0.0261 0.0322 0.0063 -0.0022 -0.0017 -0.1408 63. C 0.0738 -0.0240 0.1055 -0.0411 0.2027 -0.0404 0.1321 -0.0190 0.0406 64. C 0.0780 0.0081 0.0172 0.0006 0.1136 0.0143 0.0064 0.0132 -0.0088 65. H 0.0026 -0.0030 -0.0007 0.0088 -0.0017 0.0026 0.0033 0.0036 0.0092 66. C 0.0079 -0.0068 0.0173 -0.0067 -0.0195 -0.0073 0.0036 0.0067 0.0573 67. H -0.0016 0.0032 -0.0045 -0.0001 -0.0025 0.0006 -0.0043 0.0040 -0.0037 68. C 0.0118 -0.0008 -0.0020 -0.0034 -0.0031 -0.0035 0.0124 -0.0046 0.0222 69. H -0.0032 0.0009 -0.0001 -0.0010 -0.0022 -0.0005 -0.0010 0.0014 -0.0034 70. C 0.0098 0.0018 0.0175 -0.0090 -0.0012 -0.0062 0.0191 -0.0013 0.8038 71. C 0.3695 -0.0007 0.0472 -0.0160 0.5553 -0.0392 0.0563 -0.0062 -0.0335 72. H -0.1015 0.1062 -0.0401 -0.0495 -0.0789 -0.0361 -0.0484 0.1061 -0.0040 73. C 0.0000 -0.6004 1.5577 0.8976 -0.0204 0.0090 -0.0172 0.0138 0.0019 74. H -0.6004 0.0000 0.0222 0.0020 0.0042 0.0080 0.0012 -0.0007 -0.0071 75. H 1.5577 0.0222 0.0000 0.0257 -0.0331 0.0201 -0.0094 -0.0015 0.0034 76. H 0.8976 0.0020 0.0257 0.0000 0.0945 -0.0310 0.0176 0.0127 0.0015 77. C -0.0204 0.0042 -0.0331 0.0945 0.0000 0.0756 1.6270 -0.5613 0.0137 78. H 0.0090 0.0080 0.0201 -0.0310 0.0756 0.0000 0.0316 0.0049 0.0049 79. H -0.0172 0.0012 -0.0094 0.0176 1.6270 0.0316 0.0000 0.0257 0.0009 80. H 0.0138 -0.0007 -0.0015 0.0127 -0.5613 0.0049 0.0257 0.0000 -0.0029 81. C 0.0019 -0.0071 0.0034 0.0015 0.0137 0.0049 0.0009 -0.0029 0.0000 82. H 0.0000 0.0005 -0.0004 0.0002 0.0032 -0.0005 -0.0007 0.0011 1.7828 83. C 0.0007 -0.0015 0.0028 0.0000 -0.0021 0.0005 -0.0008 0.0027 0.2610 84. H 0.0004 0.0000 0.0011 0.0001 -0.0004 0.0000 0.0000 0.0006 0.0122 85. H -0.0022 0.0017 -0.0021 -0.0004 -0.0021 -0.0001 0.0002 -0.0001 -0.0179 86. H 0.0019 -0.0014 0.0016 -0.0002 0.0030 0.0005 -0.0001 -0.0005 -0.0156 87. C 0.0017 0.0025 0.0004 -0.0018 -0.0016 -0.0012 0.0025 -0.0032 0.1305 88. H -0.0002 0.0003 -0.0007 -0.0005 -0.0002 -0.0008 0.0013 -0.0003 -0.0212 89. H -0.0017 -0.0004 0.0002 0.0011 0.0013 0.0007 -0.0018 0.0015 -0.0167 90. H 0.0003 0.0006 0.0000 -0.0007 -0.0011 -0.0003 0.0005 0.0002 -0.0025 91. C 0.0024 -0.0050 0.0087 -0.0024 0.0060 -0.0006 -0.0060 0.0037 0.0144 92. C -0.0411 -0.0036 -0.0009 0.0114 0.0028 -0.0009 -0.0014 0.0018 0.0307 93. C -0.0226 -0.0012 -0.0044 0.0084 -0.0063 0.0003 -0.0017 0.0034 0.0069 94. H 0.0002 0.0007 -0.0004 0.0016 0.0006 0.0002 -0.0004 0.0003 -0.0023 95. C -0.0093 0.0069 0.0077 -0.0157 0.0037 0.0016 0.0037 -0.0061 -0.0341 96. H 0.0079 -0.0017 0.0013 0.0037 0.0004 -0.0006 0.0003 -0.0002 -0.0038 97. C 0.0150 0.0037 0.0025 -0.0379 0.0070 0.0005 0.0022 -0.0023 0.0037 98. H -0.0003 0.0007 0.0008 -0.0001 -0.0010 0.0009 -0.0003 0.0005 0.0011 99. C 0.0069 0.0018 -0.0009 -0.0559 -0.0107 -0.0012 -0.0026 0.0090 0.0434 100. C 0.0107 0.0016 0.0022 0.0008 -0.0009 0.0034 -0.0064 0.0017 0.0025 101. H -0.0031 0.0004 -0.0024 0.0006 0.0047 -0.0040 0.0031 0.0001 -0.0068 102. C 0.0006 -0.0078 0.0044 -0.0013 0.0162 0.0007 0.0163 -0.0116 0.0056 103. H 0.0107 0.0014 0.0004 0.0046 0.0250 0.0021 0.0006 0.0011 0.0031 104. H 0.0035 -0.0010 0.0001 0.0004 -0.0029 0.0003 -0.0006 0.0006 0.0007 105. H -0.0048 0.0016 -0.0008 0.0002 -0.0084 0.0011 -0.0013 -0.0004 -0.0013 106. C 0.0074 -0.0081 0.0060 0.0019 0.0081 0.0017 0.0050 -0.0064 0.0000 107. H -0.0023 -0.0006 -0.0012 0.0013 0.0000 0.0002 0.0000 0.0003 0.0037 108. H 0.0017 -0.0003 0.0020 -0.0013 0.0012 0.0005 0.0019 -0.0014 0.0019 109. H 0.0014 -0.0008 0.0008 -0.0002 0.0005 -0.0003 0.0001 -0.0005 -0.0064 110. C 0.0052 -0.0028 -0.0005 0.0126 0.0014 -0.0012 -0.0001 0.0011 -0.0177 111. H -0.0034 0.0011 -0.0009 0.0039 -0.0017 0.0022 0.0005 0.0005 -0.0090 112. C 0.0073 0.0023 -0.0093 0.0011 0.0017 -0.0014 -0.0002 0.0029 0.0269 113. H 0.0014 -0.0002 -0.0003 0.0022 0.0006 0.0011 0.0000 -0.0003 -0.0064 114. H 0.0089 0.0006 -0.0018 0.0000 0.0044 -0.0001 0.0002 0.0001 -0.0079 115. H -0.0274 0.0016 -0.0004 0.0088 -0.0058 0.0000 -0.0013 0.0016 0.0027 116. C 0.0020 0.0002 -0.0020 -0.0006 0.0033 0.0001 0.0010 -0.0010 0.0017 117. H 0.0021 0.0013 -0.0002 -0.0008 0.0005 0.0002 -0.0003 0.0002 0.0001 118. H 0.0006 0.0001 0.0003 -0.0002 -0.0008 -0.0003 -0.0002 0.0005 0.0005 119. H -0.0012 -0.0004 -0.0003 -0.0017 -0.0004 0.0001 0.0004 0.0000 -0.0049 Atom 82 83 84 85 86 87 88 89 90 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0420 -0.0035 0.0002 0.0010 -0.0080 -0.1351 0.0208 -0.0116 -0.1190 2. P -0.0016 -0.0059 0.0087 0.0039 -0.0133 -0.0387 0.0154 0.0011 0.0422 3. C -0.0048 0.0048 0.0002 0.0006 -0.0032 -0.0159 0.0045 0.0001 -0.0028 4. C -0.0024 0.0004 -0.0013 -0.0016 0.0024 -0.0022 0.0014 -0.0015 -0.0099 5. C 0.0008 -0.0014 0.0000 0.0000 0.0006 0.0013 -0.0005 -0.0005 0.0015 6. H 0.0003 0.0001 0.0000 -0.0001 0.0002 0.0003 0.0000 0.0001 -0.0004 7. C -0.0008 0.0003 0.0017 0.0019 -0.0036 -0.0026 -0.0009 0.0016 0.0065 8. H 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0004 -0.0001 0.0001 0.0005 9. C 0.0001 0.0001 0.0000 -0.0003 0.0004 0.0015 -0.0002 0.0012 0.0001 10. H 0.0003 -0.0001 0.0000 -0.0001 0.0001 -0.0002 0.0002 -0.0003 0.0000 11. C 0.0015 0.0005 -0.0010 -0.0016 0.0024 0.0019 0.0008 0.0014 -0.0039 12. C -0.0024 0.0002 -0.0003 0.0002 0.0002 0.0026 -0.0005 -0.0008 -0.0062 13. H 0.0010 -0.0011 0.0001 0.0001 0.0000 -0.0002 0.0004 0.0003 0.0010 14. C -0.0001 -0.0019 -0.0008 -0.0009 0.0019 0.0052 0.0009 0.0005 0.0039 15. H 0.0009 -0.0003 -0.0001 -0.0002 0.0003 -0.0014 0.0000 0.0000 -0.0001 16. H 0.0004 0.0000 0.0000 -0.0001 -0.0002 -0.0046 0.0010 -0.0001 -0.0008 17. H 0.0010 -0.0013 0.0005 0.0003 0.0008 0.0141 -0.0018 0.0017 0.0023 18. C 0.0012 -0.0004 -0.0004 -0.0002 0.0006 -0.0026 0.0006 0.0002 0.0006 19. H 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0003 0.0001 0.0011 20. H -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0004 0.0001 -0.0001 -0.0002 21. H 0.0004 0.0004 -0.0002 0.0000 0.0000 0.0003 -0.0002 0.0001 -0.0005 22. C 0.0023 -0.0007 0.0004 -0.0002 0.0001 0.0017 -0.0006 -0.0012 0.0069 23. H -0.0022 0.0015 -0.0001 0.0009 -0.0010 0.0007 0.0002 -0.0014 0.0018 24. C 0.0004 0.0004 -0.0003 0.0003 0.0002 0.0049 -0.0011 0.0005 0.0010 25. H 0.0004 -0.0006 0.0000 0.0001 -0.0001 -0.0011 0.0001 -0.0004 0.0001 26. H 0.0001 0.0002 -0.0002 -0.0002 0.0003 0.0008 -0.0001 0.0001 -0.0002 27. H 0.0004 0.0004 0.0000 0.0001 -0.0001 0.0011 -0.0001 0.0005 -0.0002 28. C 0.0024 0.0005 0.0000 -0.0005 0.0012 -0.0014 0.0017 -0.0015 -0.0024 29. H 0.0006 -0.0003 -0.0001 -0.0002 -0.0001 -0.0073 0.0005 -0.0013 -0.0037 30. H -0.0005 0.0007 0.0003 0.0000 -0.0002 -0.0004 0.0016 -0.0053 -0.0006 31. H 0.0007 0.0003 -0.0001 0.0001 0.0000 0.0004 -0.0004 0.0019 0.0019 32. C 0.0026 0.0047 -0.0004 -0.0003 0.0004 0.0068 -0.0013 0.0003 0.0054 33. C 0.0094 -0.0045 0.0017 0.0022 -0.0032 -0.0068 0.0021 0.0022 0.0011 34. C -0.0020 0.0024 -0.0004 0.0007 0.0005 0.0007 -0.0019 0.0029 0.0008 35. H 0.0004 0.0008 0.0004 0.0002 -0.0004 0.0012 0.0000 -0.0003 0.0004 36. C 0.0011 -0.0013 0.0007 0.0014 -0.0014 -0.0005 0.0007 -0.0002 0.0009 37. H 0.0001 -0.0006 0.0001 0.0007 -0.0005 -0.0001 0.0006 -0.0002 -0.0001 38. C 0.0010 -0.0020 0.0005 -0.0002 -0.0001 -0.0002 0.0001 -0.0001 -0.0018 39. H 0.0005 0.0004 -0.0002 -0.0002 0.0002 0.0013 -0.0007 0.0002 -0.0004 40. C -0.0012 -0.0028 0.0000 0.0004 -0.0001 -0.0004 0.0012 -0.0004 0.0040 41. C -0.0132 0.0105 -0.0005 -0.0060 0.0046 0.0084 0.0000 -0.0033 0.0045 42. H 0.0103 -0.0006 0.0001 0.0009 -0.0026 0.0006 -0.0003 -0.0013 0.0018 43. C -0.0240 -0.0306 0.0121 0.0090 -0.0087 -0.0163 0.0111 -0.0089 -0.0037 44. H 0.0002 -0.0131 0.0000 -0.0006 0.0001 -0.0049 0.0030 -0.0008 -0.0008 45. H 0.0296 0.0346 -0.0006 -0.0020 -0.0001 -0.0027 -0.0013 0.0002 0.0013 46. H -0.0048 -0.0053 -0.0002 0.0020 -0.0025 0.0020 -0.0007 -0.0004 -0.0001 47. C 0.0078 -0.0137 0.0022 0.0117 -0.0050 -0.0184 -0.0028 0.0043 0.0005 48. H 0.0012 -0.0027 0.0005 0.0011 -0.0010 -0.0025 0.0003 -0.0012 -0.0002 49. H 0.0034 0.0152 0.0004 -0.0052 0.0019 0.0137 0.0024 -0.0052 0.0013 50. H 0.0013 -0.0046 -0.0004 -0.0001 0.0001 -0.0038 -0.0008 0.0010 0.0011 51. C -0.0027 0.0006 0.0001 0.0000 -0.0008 -0.0071 0.0018 -0.0010 0.0000 52. H -0.0009 0.0011 -0.0010 0.0000 0.0007 0.0019 -0.0012 -0.0009 -0.0009 53. C 0.0007 0.0001 0.0003 0.0000 -0.0003 -0.0015 0.0005 0.0004 -0.0012 54. H 0.0001 0.0000 -0.0002 -0.0002 0.0003 0.0007 -0.0002 -0.0001 -0.0010 55. H 0.0002 0.0002 0.0001 0.0002 -0.0002 -0.0009 0.0001 0.0002 0.0003 56. H 0.0002 -0.0002 0.0003 0.0000 -0.0001 0.0003 0.0001 0.0002 0.0002 57. C 0.0003 -0.0003 0.0000 0.0004 0.0001 0.0013 -0.0003 0.0002 -0.0010 58. H 0.0005 0.0000 0.0001 0.0000 -0.0002 -0.0004 0.0003 0.0001 -0.0002 59. H -0.0001 -0.0002 0.0002 0.0001 -0.0001 -0.0009 0.0001 0.0001 -0.0001 60. H 0.0000 0.0002 -0.0002 0.0000 0.0003 0.0013 -0.0003 -0.0001 -0.0003 61. P -0.0945 -0.0001 -0.0103 0.0064 -0.0130 0.0166 -0.0268 0.0107 -0.0181 62. C -0.0282 -0.0508 -0.0173 0.0177 -0.0189 0.0179 -0.0084 -0.0064 -0.0235 63. C 0.0035 -0.0099 -0.0021 0.0084 0.0002 -0.0092 -0.0081 0.0116 -0.0060 64. C 0.0044 0.0216 0.0013 -0.0059 0.0012 -0.0294 -0.0030 0.0118 -0.0054 65. H 0.0011 -0.0022 -0.0005 -0.0010 0.0012 -0.0014 0.0009 -0.0002 -0.0006 66. C -0.0039 0.0080 -0.0038 0.0095 -0.0036 -0.0202 0.0030 0.0023 -0.0048 67. H 0.0180 -0.0043 0.0008 -0.0045 0.0046 0.0017 0.0042 -0.0043 0.0008 68. C 0.1191 -0.0330 0.0077 0.0023 0.0197 0.0916 0.0161 -0.0120 0.0129 69. H 0.0144 0.0107 0.0031 0.0025 0.0071 0.0277 -0.0024 -0.0004 0.0064 70. C 0.0715 -0.0446 -0.0396 0.0668 0.0024 -0.0118 -0.0029 0.0686 -0.0282 71. C 0.0088 0.0021 0.0008 0.0060 -0.0071 -0.0064 -0.0020 0.0050 0.0023 72. H 0.0082 -0.0021 0.0013 -0.0018 0.0026 -0.0050 0.0029 -0.0013 0.0015 73. C 0.0000 0.0007 0.0004 -0.0022 0.0019 0.0017 -0.0002 -0.0017 0.0003 74. H 0.0005 -0.0015 0.0000 0.0017 -0.0014 0.0025 0.0003 -0.0004 0.0006 75. H -0.0004 0.0028 0.0011 -0.0021 0.0016 0.0004 -0.0007 0.0002 0.0000 76. H 0.0002 0.0000 0.0001 -0.0004 -0.0002 -0.0018 -0.0005 0.0011 -0.0007 77. C 0.0032 -0.0021 -0.0004 -0.0021 0.0030 -0.0016 -0.0002 0.0013 -0.0011 78. H -0.0005 0.0005 0.0000 -0.0001 0.0005 -0.0012 -0.0008 0.0007 -0.0003 79. H -0.0007 -0.0008 0.0000 0.0002 -0.0001 0.0025 0.0013 -0.0018 0.0005 80. H 0.0011 0.0027 0.0006 -0.0001 -0.0005 -0.0032 -0.0003 0.0015 0.0002 81. C 1.7828 0.2610 0.0122 -0.0179 -0.0156 0.1305 -0.0212 -0.0167 -0.0025 82. H 0.0000 0.0183 -0.0200 -0.0275 0.0754 0.0234 0.0765 -0.0293 -0.0246 83. C 0.0183 0.0000 1.1504 0.6691 -0.9281 0.1964 -0.0007 -0.0242 0.0719 84. H -0.0200 1.1504 0.0000 0.0360 0.0143 0.0918 0.0129 0.0201 -0.0222 85. H -0.0275 0.6691 0.0360 0.0000 0.0114 -0.0275 -0.0003 -0.0104 0.0201 86. H 0.0754 -0.9281 0.0143 0.0114 0.0000 -0.0152 -0.0049 -0.0023 0.0139 87. C 0.0234 0.1964 0.0918 -0.0275 -0.0152 0.0000 -0.9152 0.6115 1.0129 88. H 0.0765 -0.0007 0.0129 -0.0003 -0.0049 -0.9152 0.0000 0.0097 0.0147 89. H -0.0293 -0.0242 0.0201 -0.0104 -0.0023 0.6115 0.0097 0.0000 0.0297 90. H -0.0246 0.0719 -0.0222 0.0201 0.0139 1.0129 0.0147 0.0297 0.0000 91. C 0.0030 -0.0047 -0.0002 0.0041 -0.0018 0.0189 -0.0006 -0.0019 -0.0010 92. C -0.0059 -0.0095 0.0003 -0.0018 0.0053 0.0057 -0.0001 -0.0020 -0.0019 93. C 0.0031 -0.0038 -0.0008 0.0005 0.0009 -0.0045 0.0019 -0.0001 -0.0001 94. H 0.0013 -0.0006 -0.0002 0.0004 -0.0003 0.0012 0.0004 -0.0003 0.0002 95. C -0.0006 0.0092 0.0022 0.0007 -0.0024 -0.0069 -0.0029 0.0042 0.0021 96. H -0.0012 -0.0008 0.0008 0.0001 0.0009 0.0018 -0.0009 0.0002 0.0004 97. C 0.0015 0.0025 -0.0046 -0.0004 -0.0001 -0.0007 0.0009 -0.0001 -0.0010 98. H 0.0002 -0.0037 -0.0001 0.0005 0.0010 0.0008 -0.0005 -0.0002 0.0000 99. C -0.0011 -0.0062 0.0116 0.0007 0.0077 0.0203 -0.0002 -0.0034 0.0001 100. C -0.0014 -0.0026 -0.0019 -0.0003 0.0006 -0.0056 0.0006 -0.0008 -0.0033 101. H 0.0037 -0.0035 0.0003 -0.0012 0.0018 -0.0076 0.0029 -0.0034 0.0036 102. C -0.0014 -0.0020 -0.0002 -0.0002 0.0007 0.0030 0.0000 -0.0012 0.0002 103. H 0.0010 -0.0004 -0.0002 0.0002 0.0004 -0.0005 0.0002 0.0003 -0.0003 104. H 0.0005 0.0006 -0.0001 0.0000 -0.0001 -0.0004 -0.0002 0.0002 -0.0004 105. H 0.0002 -0.0006 0.0002 -0.0002 0.0003 0.0003 0.0003 -0.0002 0.0005 106. C -0.0006 -0.0020 0.0002 0.0001 0.0004 0.0028 -0.0004 -0.0001 -0.0013 107. H 0.0001 -0.0011 -0.0002 0.0001 0.0004 0.0017 -0.0001 -0.0005 0.0003 108. H -0.0006 -0.0006 0.0001 0.0003 -0.0001 0.0003 0.0002 0.0004 -0.0012 109. H 0.0006 0.0012 0.0006 -0.0002 -0.0006 -0.0014 0.0001 0.0004 0.0005 110. C -0.0073 -0.0199 -0.0330 0.0010 -0.0068 -0.0065 -0.0015 -0.0014 -0.0056 111. H 0.0063 -0.0333 0.0102 -0.0106 0.0093 0.0061 0.0065 0.0025 -0.0019 112. C -0.0013 0.0479 0.0035 -0.0114 0.0117 0.0049 0.0033 0.0002 -0.0018 113. H -0.0031 0.0138 0.0026 -0.0025 0.0020 0.0116 -0.0012 0.0005 -0.0005 114. H 0.0026 -0.0284 0.0076 0.0025 -0.0053 -0.0082 0.0001 -0.0016 0.0017 115. H 0.0016 0.0098 0.0032 -0.0009 0.0012 -0.0034 0.0011 -0.0001 -0.0006 116. C -0.0016 0.0055 -0.0058 0.0095 -0.0051 0.0018 0.0010 0.0012 -0.0006 117. H 0.0000 -0.0040 0.0009 0.0004 -0.0003 0.0013 0.0003 -0.0002 -0.0004 118. H 0.0008 -0.0094 0.0011 -0.0031 0.0021 -0.0033 0.0000 -0.0009 0.0015 119. H -0.0021 0.0051 0.0003 0.0009 -0.0007 0.0035 -0.0016 0.0012 0.0001 Atom 91 92 93 94 95 96 97 98 99 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn 0.0037 0.0402 -0.0002 -0.0039 -0.0337 0.0018 -0.0025 0.0063 0.0598 2. P -0.0157 0.0050 -0.0095 -0.0066 0.0284 0.0001 -0.0029 -0.0084 -0.0523 3. C -0.0051 0.0075 0.0039 -0.0001 -0.0042 0.0007 0.0012 -0.0016 0.0011 4. C 0.0026 0.0112 0.0001 -0.0005 -0.0106 0.0005 -0.0019 -0.0003 0.0127 5. C 0.0025 -0.0002 0.0018 0.0014 0.0016 -0.0004 0.0006 0.0006 0.0009 6. H 0.0000 -0.0004 -0.0006 0.0000 -0.0001 -0.0001 0.0006 0.0000 0.0001 7. C -0.0024 -0.0150 0.0022 0.0015 0.0146 -0.0001 0.0011 0.0002 -0.0157 8. H 0.0000 -0.0005 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0001 0.0002 9. C -0.0028 -0.0007 -0.0024 -0.0008 -0.0018 0.0006 -0.0018 -0.0008 0.0013 10. H 0.0006 -0.0002 -0.0006 -0.0001 0.0007 -0.0001 0.0004 0.0001 -0.0007 11. C 0.0004 0.0109 -0.0024 -0.0016 -0.0081 -0.0003 0.0009 -0.0003 0.0076 12. C -0.0007 -0.0055 -0.0057 -0.0010 -0.0012 -0.0002 0.0014 0.0006 0.0002 13. H -0.0007 0.0007 -0.0017 0.0001 -0.0020 0.0002 0.0017 0.0003 0.0020 14. C 0.0089 0.0097 -0.0057 -0.0033 -0.0139 0.0026 -0.0068 0.0009 0.0160 15. H -0.0017 0.0009 -0.0004 0.0008 -0.0029 0.0010 0.0002 0.0002 0.0023 16. H 0.0045 -0.0017 -0.0002 -0.0009 0.0004 0.0002 -0.0021 0.0000 -0.0005 17. H 0.0078 0.0033 0.0014 0.0001 0.0006 -0.0009 -0.0005 0.0005 0.0013 18. C 0.0001 0.0023 -0.0024 -0.0002 -0.0059 0.0008 -0.0002 0.0002 0.0075 19. H -0.0007 -0.0001 -0.0002 -0.0002 -0.0010 0.0002 0.0000 -0.0001 0.0016 20. H 0.0001 -0.0017 -0.0018 0.0006 0.0000 0.0004 0.0010 -0.0002 -0.0004 21. H 0.0001 0.0005 0.0006 -0.0004 -0.0007 -0.0003 -0.0004 0.0003 0.0003 22. C 0.0016 -0.0008 -0.0005 -0.0001 0.0018 -0.0003 0.0010 0.0006 -0.0026 23. H -0.0031 0.0067 -0.0018 -0.0008 -0.0034 0.0010 -0.0032 -0.0003 0.0043 24. C -0.0003 -0.0003 0.0005 0.0003 -0.0004 -0.0002 0.0004 0.0005 0.0016 25. H 0.0024 0.0000 0.0000 0.0001 0.0008 -0.0002 0.0003 0.0005 0.0004 26. H -0.0004 0.0006 -0.0001 -0.0001 -0.0006 0.0000 0.0001 -0.0001 0.0005 27. H -0.0015 0.0000 0.0000 0.0000 -0.0004 0.0001 0.0000 -0.0002 0.0001 28. C -0.0074 0.0018 0.0002 -0.0003 -0.0036 0.0003 0.0003 -0.0008 0.0034 29. H 0.0057 0.0014 -0.0014 0.0003 0.0003 -0.0001 0.0000 0.0003 0.0019 30. H -0.0016 -0.0002 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0003 31. H -0.0034 0.0010 -0.0004 -0.0004 -0.0009 0.0004 -0.0007 -0.0006 0.0001 32. C -0.0019 -0.0043 0.0001 0.0001 0.0013 -0.0004 0.0006 -0.0002 -0.0008 33. C -0.0053 0.0024 0.0003 -0.0003 -0.0025 0.0002 -0.0007 0.0006 0.0046 34. C 0.0013 -0.0006 -0.0002 0.0001 0.0005 -0.0004 -0.0003 -0.0003 -0.0014 35. H -0.0008 -0.0007 0.0001 -0.0001 0.0013 -0.0001 0.0001 0.0000 -0.0015 36. C 0.0003 0.0023 -0.0007 -0.0008 0.0011 -0.0001 -0.0004 -0.0003 -0.0023 37. H 0.0004 0.0028 -0.0001 -0.0002 -0.0024 0.0001 -0.0004 0.0003 0.0032 38. C 0.0014 -0.0020 -0.0004 0.0002 0.0020 0.0002 0.0004 0.0001 -0.0015 39. H 0.0003 -0.0017 0.0001 0.0002 0.0014 -0.0001 0.0004 0.0000 -0.0016 40. C -0.0029 0.0041 0.0000 -0.0001 -0.0049 0.0006 -0.0011 0.0004 0.0053 41. C 0.0005 -0.0034 -0.0005 0.0003 0.0048 -0.0002 0.0015 0.0000 -0.0033 42. H -0.0025 0.0007 0.0017 0.0005 -0.0030 -0.0002 0.0009 0.0008 0.0056 43. C -0.0436 -0.0166 0.0107 -0.0003 0.0192 0.0011 -0.0047 0.0020 -0.0275 44. H 0.0040 0.0049 -0.0010 -0.0004 -0.0028 0.0004 -0.0023 -0.0004 0.0027 45. H -0.0043 -0.0017 0.0044 0.0006 0.0027 -0.0004 -0.0026 -0.0002 0.0000 46. H 0.0001 -0.0126 0.0003 0.0005 0.0020 0.0000 -0.0075 0.0005 -0.0024 47. C -0.0159 -0.0130 0.0048 0.0010 0.0114 0.0000 -0.0001 0.0002 -0.0161 48. H 0.0016 0.0008 -0.0006 0.0001 -0.0010 -0.0001 0.0015 0.0001 0.0022 49. H -0.0001 -0.0045 0.0005 0.0005 0.0033 0.0000 0.0005 -0.0006 -0.0042 50. H -0.0017 0.0042 0.0005 -0.0004 -0.0029 0.0001 -0.0012 0.0002 0.0033 51. C -0.0047 0.0005 -0.0008 -0.0007 0.0003 0.0002 -0.0003 -0.0006 -0.0010 52. H -0.0028 0.0048 0.0013 0.0000 -0.0021 -0.0001 -0.0008 -0.0001 0.0007 53. C -0.0004 0.0008 -0.0004 -0.0002 -0.0010 0.0000 0.0003 -0.0002 0.0016 54. H 0.0004 0.0008 -0.0001 0.0001 -0.0013 0.0000 0.0002 0.0002 0.0019 55. H -0.0007 -0.0007 -0.0001 -0.0001 0.0007 0.0000 0.0000 -0.0002 -0.0009 56. H 0.0004 -0.0005 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 57. C 0.0005 -0.0025 -0.0008 0.0003 -0.0002 0.0001 0.0013 0.0004 0.0021 58. H -0.0009 0.0000 -0.0014 -0.0001 -0.0006 0.0001 0.0008 0.0001 -0.0009 59. H -0.0007 -0.0014 -0.0004 0.0001 0.0002 0.0000 0.0005 -0.0001 0.0002 60. H 0.0010 0.0003 0.0007 0.0001 -0.0003 -0.0001 -0.0003 0.0001 0.0008 61. P -0.0084 0.0822 -0.0118 -0.0118 -0.0837 0.0405 -0.0699 -0.0314 0.2926 62. C -0.1079 0.0846 -0.0063 0.0190 -0.0911 -0.0065 0.0212 0.0042 0.0559 63. C -0.0045 0.0104 -0.0073 0.0018 -0.0048 -0.0012 0.0041 0.0022 -0.0120 64. C 0.0099 0.0125 0.0034 0.0019 -0.0243 -0.0012 -0.0022 0.0011 0.0315 65. H -0.0004 -0.0029 -0.0006 -0.0005 0.0044 0.0003 0.0003 -0.0001 -0.0029 66. C -0.0082 -0.0010 -0.0028 -0.0012 0.0104 0.0017 -0.0021 -0.0018 -0.0111 67. H -0.0024 0.0025 0.0014 0.0004 -0.0037 -0.0002 -0.0010 0.0002 0.0029 68. C 0.0071 0.0111 0.0010 0.0046 -0.0181 -0.0020 -0.0001 0.0022 0.0213 69. H -0.0021 -0.0025 -0.0001 -0.0009 0.0037 0.0005 0.0007 -0.0003 -0.0001 70. C 0.0428 -0.0189 0.0080 -0.0006 -0.0022 0.0005 0.0004 -0.0009 0.0209 71. C 0.0202 -0.0481 0.0184 0.0018 -0.0156 -0.0026 -0.0237 0.0027 0.0278 72. H -0.0246 -0.0077 0.0083 0.0012 -0.0055 0.0008 -0.0039 0.0001 0.0287 73. C 0.0024 -0.0411 -0.0226 0.0002 -0.0093 0.0079 0.0150 -0.0003 0.0069 74. H -0.0050 -0.0036 -0.0012 0.0007 0.0069 -0.0017 0.0037 0.0007 0.0018 75. H 0.0087 -0.0009 -0.0044 -0.0004 0.0077 0.0013 0.0025 0.0008 -0.0009 76. H -0.0024 0.0114 0.0084 0.0016 -0.0157 0.0037 -0.0379 -0.0001 -0.0559 77. C 0.0060 0.0028 -0.0063 0.0006 0.0037 0.0004 0.0070 -0.0010 -0.0107 78. H -0.0006 -0.0009 0.0003 0.0002 0.0016 -0.0006 0.0005 0.0009 -0.0012 79. H -0.0060 -0.0014 -0.0017 -0.0004 0.0037 0.0003 0.0022 -0.0003 -0.0026 80. H 0.0037 0.0018 0.0034 0.0003 -0.0061 -0.0002 -0.0023 0.0005 0.0090 81. C 0.0144 0.0307 0.0069 -0.0023 -0.0341 -0.0038 0.0037 0.0011 0.0434 82. H 0.0030 -0.0059 0.0031 0.0013 -0.0006 -0.0012 0.0015 0.0002 -0.0011 83. C -0.0047 -0.0095 -0.0038 -0.0006 0.0092 -0.0008 0.0025 -0.0037 -0.0062 84. H -0.0002 0.0003 -0.0008 -0.0002 0.0022 0.0008 -0.0046 -0.0001 0.0116 85. H 0.0041 -0.0018 0.0005 0.0004 0.0007 0.0001 -0.0004 0.0005 0.0007 86. H -0.0018 0.0053 0.0009 -0.0003 -0.0024 0.0009 -0.0001 0.0010 0.0077 87. C 0.0189 0.0057 -0.0045 0.0012 -0.0069 0.0018 -0.0007 0.0008 0.0203 88. H -0.0006 -0.0001 0.0019 0.0004 -0.0029 -0.0009 0.0009 -0.0005 -0.0002 89. H -0.0019 -0.0020 -0.0001 -0.0003 0.0042 0.0002 -0.0001 -0.0002 -0.0034 90. H -0.0010 -0.0019 -0.0001 0.0002 0.0021 0.0004 -0.0010 0.0000 0.0001 91. C 0.0000 -0.4934 -0.0102 0.1271 -0.2023 0.0189 -0.0412 -0.0034 1.0885 92. C -0.4934 0.0000 0.6658 0.0764 0.2269 0.1151 -0.1883 0.0016 -0.1413 93. C -0.0102 0.6658 0.0000 1.6072 1.1488 0.0205 -0.0011 0.0235 -0.2711 94. H 0.1271 0.0764 1.6072 0.0000 0.0367 -0.0585 0.1223 -0.0104 0.0245 95. C -0.2023 0.2269 1.1488 0.0367 0.0000 1.2466 -0.4421 -0.0847 -0.0863 96. H 0.0189 0.1151 0.0205 -0.0585 1.2466 0.0000 -0.0081 -0.0655 0.1197 97. C -0.0412 -0.1883 -0.0011 0.1223 -0.4421 -0.0081 0.0000 0.1336 0.5763 98. H -0.0034 0.0016 0.0235 -0.0104 -0.0847 -0.0655 0.1336 0.0000 0.0274 99. C 1.0885 -0.1413 -0.2711 0.0245 -0.0863 0.1197 0.5763 0.0274 0.0000 100. C 0.0091 0.5307 0.0173 0.0226 -0.0182 0.0149 0.0103 0.0023 0.0067 101. H -0.0672 0.0040 -0.0449 0.0052 -0.0058 0.0224 0.0018 0.0022 0.0204 102. C 0.0392 0.1003 -0.0445 -0.0214 0.0326 -0.0031 -0.0203 0.0050 -0.0113 103. H 0.0229 0.0256 0.0143 0.0064 -0.0064 0.0013 -0.0042 -0.0014 -0.0048 104. H -0.0394 0.0736 0.0004 0.0014 -0.0050 -0.0048 0.0243 0.0002 0.0114 105. H 0.0199 -0.0082 -0.0214 -0.0002 0.0145 0.0022 -0.0036 0.0014 -0.0105 106. C -0.0292 -0.1246 -0.0028 -0.0344 0.0123 0.0027 -0.0796 0.0061 0.0284 107. H 0.0118 0.0278 0.0406 0.0010 0.0219 -0.0038 -0.0136 -0.0013 0.0001 108. H -0.0030 0.0122 0.0026 0.0040 -0.0015 0.0008 0.0058 -0.0008 0.0031 109. H 0.0003 -0.0167 -0.0066 0.0043 -0.0084 0.0024 -0.0010 0.0024 0.0100 110. C -0.0283 -0.0875 -0.0145 0.0169 -0.1199 -0.0454 -0.0519 -0.0606 -0.7555 111. H 0.0210 -0.0217 0.0058 0.0025 0.0216 0.0241 -0.0379 0.0044 -0.0019 112. C 0.2091 -0.0180 -0.0916 0.0039 0.0064 0.0016 0.1203 0.0101 -0.1098 113. H 0.0071 -0.0115 -0.0040 0.0014 0.0142 0.0026 -0.0123 -0.0015 0.0248 114. H -0.0337 0.0047 0.0195 0.0001 -0.0090 -0.0047 -0.0266 -0.0006 -0.0305 115. H 0.0187 0.0005 -0.0070 -0.0011 -0.0014 0.0015 0.0088 0.0071 0.0156 116. C -0.0220 0.0031 0.0086 0.0050 -0.0112 0.0051 0.0096 0.0086 0.0520 117. H -0.0048 0.0087 0.0034 -0.0001 0.0028 0.0013 -0.0097 0.0023 0.0134 118. H 0.0129 -0.0141 -0.0190 -0.0021 0.0094 -0.0046 0.0246 0.0040 -0.0462 119. H -0.0095 0.0053 0.0026 0.0030 -0.0098 0.0034 -0.0069 0.0055 0.0029 Atom 100 101 102 103 104 105 106 107 108 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0143 -0.0326 0.0105 0.0012 0.0025 0.0000 0.0302 0.0082 -0.0127 2. P 0.0059 0.0350 -0.0008 0.0049 0.0003 -0.0101 -0.0654 -0.0070 0.1021 3. C -0.0120 0.0153 0.0141 0.0001 0.0054 0.0005 0.0056 0.0046 0.0081 4. C 0.0007 -0.0002 -0.0008 0.0012 -0.0039 0.0024 0.0134 -0.0036 -0.0014 5. C 0.0005 -0.0086 0.0109 0.0005 0.0042 -0.0017 0.0075 0.0015 0.0026 6. H 0.0008 -0.0012 0.0013 0.0002 0.0005 -0.0003 -0.0001 -0.0009 0.0003 7. C -0.0048 0.0041 -0.0022 -0.0008 0.0002 0.0003 -0.0045 -0.0025 -0.0006 8. H 0.0013 0.0003 0.0005 0.0000 0.0005 -0.0001 -0.0027 -0.0001 -0.0013 9. C 0.0015 0.0005 -0.0087 -0.0008 -0.0045 0.0016 -0.0046 -0.0034 -0.0030 10. H 0.0002 0.0003 -0.0002 0.0002 -0.0001 -0.0004 -0.0013 0.0000 0.0009 11. C 0.0032 -0.0057 -0.0024 0.0010 -0.0003 -0.0014 0.0034 0.0015 0.0054 12. C 0.0062 0.0142 -0.0102 0.0000 0.0024 0.0017 -0.0141 0.0011 -0.0112 13. H 0.0064 -0.0021 0.0031 -0.0001 0.0021 0.0001 0.0092 0.0393 0.0083 14. C -0.0110 -0.0162 -0.0170 0.0047 -0.0238 0.0093 0.0053 -0.0013 0.0004 15. H -0.0083 -0.0045 0.0102 0.0002 0.0020 -0.0001 0.0033 0.0031 -0.0045 16. H 0.0091 0.0004 -0.0165 0.0010 0.0033 0.0011 -0.0179 -0.0059 0.0013 17. H 0.0069 0.0091 -0.0060 0.0015 -0.0013 -0.0005 0.0013 0.0011 0.0015 18. C 0.0005 -0.0102 0.0011 0.0022 -0.0044 -0.0001 -0.0123 -0.0173 0.0036 19. H -0.0005 -0.0028 0.0018 0.0002 0.0003 -0.0004 0.0014 0.0022 0.0006 20. H 0.0005 0.0004 -0.0035 0.0010 -0.0037 0.0003 -0.0093 -0.0142 0.0042 21. H -0.0004 0.0012 -0.0002 -0.0004 0.0011 0.0000 -0.0036 0.0023 -0.0036 22. C 0.0030 0.0012 0.0004 0.0008 0.0014 -0.0014 0.0008 0.0011 0.0020 23. H -0.0029 0.0027 0.0015 0.0004 -0.0006 0.0011 -0.0024 -0.0002 0.0034 24. C 0.0015 -0.0028 -0.0008 0.0003 0.0002 -0.0003 0.0012 0.0005 -0.0012 25. H -0.0001 0.0011 -0.0001 0.0002 0.0003 -0.0004 -0.0020 0.0000 0.0001 26. H -0.0007 -0.0007 0.0004 0.0000 0.0000 0.0001 0.0007 0.0003 0.0004 27. H 0.0002 -0.0011 0.0000 -0.0001 -0.0001 0.0001 0.0007 0.0001 0.0001 28. C -0.0019 -0.0050 -0.0006 -0.0004 -0.0007 0.0003 0.0009 -0.0001 0.0007 29. H -0.0023 0.0033 0.0004 -0.0003 -0.0003 0.0006 0.0001 0.0000 0.0012 30. H -0.0010 -0.0032 0.0008 0.0000 0.0003 0.0001 0.0004 -0.0003 0.0003 31. H 0.0001 0.0025 -0.0003 -0.0001 -0.0004 0.0002 -0.0007 -0.0004 -0.0003 32. C -0.0018 -0.0071 0.0000 0.0002 -0.0007 -0.0004 0.0006 -0.0019 -0.0084 33. C 0.0037 -0.0059 -0.0007 0.0010 0.0007 -0.0006 -0.0006 0.0002 0.0002 34. C 0.0007 0.0006 -0.0003 0.0000 0.0001 -0.0003 -0.0014 -0.0002 0.0010 35. H -0.0001 -0.0004 0.0000 0.0001 0.0002 -0.0004 -0.0010 -0.0002 0.0002 36. C 0.0005 0.0037 -0.0007 0.0004 -0.0001 -0.0011 -0.0069 -0.0012 0.0018 37. H 0.0004 0.0005 -0.0002 0.0002 -0.0002 0.0001 0.0003 0.0003 -0.0002 38. C 0.0024 0.0041 -0.0002 0.0004 0.0003 0.0002 0.0009 -0.0011 -0.0026 39. H 0.0011 -0.0012 0.0000 0.0001 0.0002 -0.0004 0.0005 -0.0004 -0.0003 40. C -0.0011 0.0000 0.0009 -0.0008 -0.0009 0.0021 0.0049 0.0028 -0.0009 41. C -0.0017 -0.0018 0.0030 -0.0019 0.0001 -0.0005 0.0016 0.0011 -0.0001 42. H 0.0010 0.0004 -0.0001 0.0005 -0.0002 0.0007 -0.0004 0.0017 0.0010 43. C 0.0064 -0.0001 -0.0023 0.0008 0.0014 -0.0007 -0.0102 -0.0007 -0.0034 44. H 0.0030 0.0027 -0.0021 0.0000 -0.0005 0.0000 0.0006 -0.0005 0.0001 45. H -0.0031 0.0003 0.0009 0.0001 0.0003 0.0003 0.0014 0.0001 0.0007 46. H -0.0014 -0.0021 -0.0012 0.0002 0.0001 -0.0005 -0.0028 0.0002 -0.0035 47. C 0.0014 -0.0018 0.0002 -0.0003 0.0007 0.0007 -0.0007 -0.0009 -0.0024 48. H -0.0014 -0.0008 0.0006 -0.0002 -0.0001 0.0002 0.0011 -0.0003 0.0008 49. H -0.0009 -0.0007 -0.0008 -0.0002 0.0003 -0.0001 0.0006 -0.0002 -0.0001 50. H 0.0002 0.0020 0.0007 0.0001 -0.0004 0.0003 -0.0011 0.0004 0.0000 51. C -0.0055 0.0038 0.0006 -0.0004 0.0002 -0.0004 -0.0101 0.0022 0.0042 52. H 0.0037 -0.0092 0.0037 -0.0017 0.0015 -0.0007 0.0048 0.0017 0.0025 53. C 0.0029 0.0015 -0.0003 0.0003 -0.0001 -0.0004 0.0039 -0.0006 -0.0020 54. H 0.0018 -0.0011 0.0001 0.0001 0.0000 0.0002 0.0046 -0.0002 -0.0015 55. H -0.0004 0.0012 0.0000 0.0000 -0.0001 -0.0003 -0.0011 -0.0001 0.0009 56. H -0.0013 0.0002 -0.0001 -0.0001 0.0000 0.0000 -0.0028 0.0002 0.0021 57. C 0.0071 -0.0010 -0.0043 0.0017 0.0002 0.0000 0.0020 -0.0020 -0.0067 58. H 0.0073 0.0022 -0.0018 0.0012 -0.0008 -0.0001 0.0090 0.0019 -0.0095 59. H 0.0026 -0.0002 -0.0009 0.0002 0.0000 0.0000 -0.0033 -0.0012 0.0018 60. H -0.0033 -0.0015 0.0002 -0.0002 0.0004 0.0001 -0.0017 0.0001 0.0009 61. P -0.0613 0.0388 0.0231 0.0117 -0.0091 0.0143 0.0323 0.0003 0.0165 62. C -0.0276 0.0690 -0.0061 0.0009 -0.0086 0.0101 0.0195 0.0079 -0.0099 63. C 0.0134 0.0019 -0.0120 -0.0108 0.0011 -0.0031 0.0033 0.0011 -0.0013 64. C 0.0014 0.0049 0.0152 0.0042 0.0007 0.0053 -0.0059 0.0008 -0.0005 65. H 0.0005 -0.0015 0.0046 -0.0010 0.0009 0.0005 -0.0002 -0.0004 0.0006 66. C -0.0058 0.0008 -0.0125 0.0014 -0.0023 -0.0018 0.0031 -0.0008 -0.0016 67. H 0.0010 0.0017 0.0026 0.0004 0.0003 0.0012 -0.0012 0.0001 -0.0003 68. C -0.0044 0.0057 -0.0047 0.0007 -0.0011 0.0009 0.0024 0.0014 -0.0023 69. H 0.0009 -0.0005 -0.0002 0.0004 0.0003 -0.0005 -0.0012 -0.0002 0.0005 70. C -0.0136 -0.0097 0.0070 0.0000 0.0004 -0.0016 0.0003 0.0015 0.0052 71. C 0.0117 -0.0036 0.0443 0.0299 0.0050 0.0147 -0.0179 -0.0028 0.0027 72. H 0.0172 -0.0001 -0.0410 0.0286 -0.0068 -0.0022 -0.0118 0.0004 -0.0041 73. C 0.0107 -0.0031 0.0006 0.0107 0.0035 -0.0048 0.0074 -0.0023 0.0017 74. H 0.0016 0.0004 -0.0078 0.0014 -0.0010 0.0016 -0.0081 -0.0006 -0.0003 75. H 0.0022 -0.0024 0.0044 0.0004 0.0001 -0.0008 0.0060 -0.0012 0.0020 76. H 0.0008 0.0006 -0.0013 0.0046 0.0004 0.0002 0.0019 0.0013 -0.0013 77. C -0.0009 0.0047 0.0162 0.0250 -0.0029 -0.0084 0.0081 0.0000 0.0012 78. H 0.0034 -0.0040 0.0007 0.0021 0.0003 0.0011 0.0017 0.0002 0.0005 79. H -0.0064 0.0031 0.0163 0.0006 -0.0006 -0.0013 0.0050 0.0000 0.0019 80. H 0.0017 0.0001 -0.0116 0.0011 0.0006 -0.0004 -0.0064 0.0003 -0.0014 81. C 0.0025 -0.0068 0.0056 0.0031 0.0007 -0.0013 0.0000 0.0037 0.0019 82. H -0.0014 0.0037 -0.0014 0.0010 0.0005 0.0002 -0.0006 0.0001 -0.0006 83. C -0.0026 -0.0035 -0.0020 -0.0004 0.0006 -0.0006 -0.0020 -0.0011 -0.0006 84. H -0.0019 0.0003 -0.0002 -0.0002 -0.0001 0.0002 0.0002 -0.0002 0.0001 85. H -0.0003 -0.0012 -0.0002 0.0002 0.0000 -0.0002 0.0001 0.0001 0.0003 86. H 0.0006 0.0018 0.0007 0.0004 -0.0001 0.0003 0.0004 0.0004 -0.0001 87. C -0.0056 -0.0076 0.0030 -0.0005 -0.0004 0.0003 0.0028 0.0017 0.0003 88. H 0.0006 0.0029 0.0000 0.0002 -0.0002 0.0003 -0.0004 -0.0001 0.0002 89. H -0.0008 -0.0034 -0.0012 0.0003 0.0002 -0.0002 -0.0001 -0.0005 0.0004 90. H -0.0033 0.0036 0.0002 -0.0003 -0.0004 0.0005 -0.0013 0.0003 -0.0012 91. C 0.0091 -0.0672 0.0392 0.0229 -0.0394 0.0199 -0.0292 0.0118 -0.0030 92. C 0.5307 0.0040 0.1003 0.0256 0.0736 -0.0082 -0.1246 0.0278 0.0122 93. C 0.0173 -0.0449 -0.0445 0.0143 0.0004 -0.0214 -0.0028 0.0406 0.0026 94. H 0.0226 0.0052 -0.0214 0.0064 0.0014 -0.0002 -0.0344 0.0010 0.0040 95. C -0.0182 -0.0058 0.0326 -0.0064 -0.0050 0.0145 0.0123 0.0219 -0.0015 96. H 0.0149 0.0224 -0.0031 0.0013 -0.0048 0.0022 0.0027 -0.0038 0.0008 97. C 0.0103 0.0018 -0.0203 -0.0042 0.0243 -0.0036 -0.0796 -0.0136 0.0058 98. H 0.0023 0.0022 0.0050 -0.0014 0.0002 0.0014 0.0061 -0.0013 -0.0008 99. C 0.0067 0.0204 -0.0113 -0.0048 0.0114 -0.0105 0.0284 0.0001 0.0031 100. C 0.0000 -0.4017 0.5262 -0.0313 0.0138 0.0228 -1.4480 0.0485 0.0015 101. H -0.4017 0.0000 0.0716 -0.0389 -0.0458 0.1043 0.0462 -0.0415 -0.0435 102. C 0.5262 0.0716 0.0000 -0.7982 0.9781 1.3771 0.0264 -0.0033 0.0497 103. H -0.0313 -0.0389 -0.7982 0.0000 0.0216 0.0198 -0.0626 0.0152 -0.0191 104. H 0.0138 -0.0458 0.9781 0.0216 0.0000 0.0339 0.0074 -0.0041 0.0156 105. H 0.0228 0.1043 1.3771 0.0198 0.0339 0.0000 0.0138 -0.0010 0.0124 106. C -1.4480 0.0462 0.0264 -0.0626 0.0074 0.0138 0.0000 0.9665 0.4163 107. H 0.0485 -0.0415 -0.0033 0.0152 -0.0041 -0.0010 0.9665 0.0000 0.0406 108. H 0.0015 -0.0435 0.0497 -0.0191 0.0156 0.0124 0.4163 0.0406 0.0000 109. H 0.0211 0.1032 -0.0108 0.0094 -0.0019 0.0055 1.3822 0.0414 0.0337 110. C 0.0160 -0.0126 0.0041 0.0024 -0.0054 0.0028 -0.0308 -0.0093 0.0040 111. H -0.0018 0.0024 0.0038 0.0007 -0.0023 0.0025 -0.0015 -0.0008 0.0005 112. C -0.0078 0.0046 -0.0110 -0.0024 0.0055 -0.0057 0.0115 0.0001 0.0004 113. H 0.0006 0.0014 -0.0001 -0.0005 0.0014 -0.0006 -0.0021 -0.0001 0.0002 114. H 0.0000 -0.0013 0.0024 0.0006 -0.0019 0.0015 -0.0012 0.0003 -0.0002 115. H -0.0009 0.0007 0.0004 -0.0009 0.0006 -0.0001 0.0016 0.0000 -0.0002 116. C 0.0067 0.0047 0.0000 0.0003 0.0014 0.0000 0.0009 0.0014 -0.0022 117. H 0.0002 0.0017 0.0000 0.0000 0.0000 0.0004 0.0027 0.0006 -0.0008 118. H 0.0001 -0.0013 -0.0004 -0.0002 0.0002 -0.0003 -0.0032 -0.0025 0.0008 119. H -0.0003 0.0010 0.0010 0.0002 -0.0004 0.0001 0.0012 0.0013 -0.0001 Atom 109 110 111 112 113 114 115 116 117 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Sn -0.0133 -0.0019 0.0202 0.0112 0.0138 -0.0041 -0.0035 0.0072 -0.0006 2. P 0.0302 -0.0133 -0.0050 -0.0036 -0.0005 0.0003 -0.0014 -0.0026 -0.0002 3. C -0.0030 -0.0041 -0.0002 0.0002 0.0014 -0.0007 -0.0012 0.0007 0.0003 4. C -0.0008 -0.0023 0.0023 0.0014 0.0012 -0.0011 -0.0007 -0.0011 -0.0007 5. C -0.0024 0.0013 0.0012 -0.0002 -0.0001 0.0002 0.0001 0.0006 0.0001 6. H 0.0008 0.0002 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 7. C 0.0023 0.0031 -0.0010 -0.0029 -0.0014 0.0016 0.0006 0.0013 0.0006 8. H 0.0010 0.0002 0.0004 0.0002 0.0000 0.0000 0.0000 0.0002 0.0001 9. C 0.0013 -0.0009 -0.0002 0.0002 -0.0001 0.0000 0.0006 0.0001 0.0001 10. H 0.0008 -0.0001 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 11. C 0.0011 -0.0036 0.0011 0.0004 0.0016 -0.0009 -0.0004 0.0006 -0.0003 12. C 0.0040 0.0014 0.0011 0.0006 -0.0003 0.0002 0.0002 0.0012 0.0008 13. H -0.0007 0.0008 0.0002 0.0011 0.0003 0.0000 0.0000 0.0007 0.0004 14. C 0.0001 -0.0026 0.0031 0.0030 0.0026 -0.0016 -0.0015 0.0004 -0.0008 15. H 0.0011 0.0008 -0.0001 0.0006 0.0003 -0.0002 0.0000 0.0002 0.0001 16. H -0.0004 0.0000 0.0003 -0.0006 0.0001 0.0001 -0.0003 0.0001 -0.0002 17. H -0.0022 -0.0003 0.0027 0.0006 0.0002 0.0001 0.0000 0.0003 0.0003 18. C 0.0027 0.0010 -0.0004 0.0009 0.0009 -0.0005 -0.0003 0.0012 0.0002 19. H 0.0005 -0.0002 -0.0003 0.0001 0.0002 -0.0002 -0.0001 0.0001 0.0000 20. H -0.0003 0.0008 -0.0001 -0.0004 0.0001 0.0001 0.0000 0.0002 0.0000 21. H 0.0015 0.0002 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0001 0.0000 22. C 0.0020 -0.0011 0.0025 -0.0003 0.0003 0.0002 -0.0005 0.0029 0.0010 23. H -0.0004 -0.0051 0.0011 0.0004 0.0013 -0.0008 0.0000 0.0048 0.0008 24. C 0.0000 0.0010 -0.0013 -0.0002 0.0001 0.0003 0.0002 0.0008 0.0002 25. H 0.0003 0.0001 0.0012 0.0000 0.0002 0.0001 -0.0001 0.0015 0.0002 26. H -0.0002 0.0000 0.0002 0.0002 0.0000 -0.0001 0.0000 -0.0003 0.0002 27. H -0.0002 0.0002 -0.0008 0.0000 0.0000 0.0000 0.0002 -0.0003 0.0000 28. C -0.0017 0.0005 -0.0068 -0.0007 0.0003 -0.0002 0.0009 0.0002 0.0003 29. H -0.0001 0.0004 0.0034 0.0022 -0.0004 0.0000 0.0000 -0.0003 0.0000 30. H 0.0000 0.0004 -0.0009 0.0000 -0.0001 0.0000 0.0003 -0.0002 0.0001 31. H 0.0008 -0.0014 -0.0007 0.0001 0.0001 -0.0001 0.0001 0.0004 -0.0001 32. C 0.0017 -0.0001 0.0026 0.0019 -0.0011 0.0006 0.0009 -0.0105 -0.0015 33. C 0.0002 -0.0019 -0.0008 -0.0015 0.0015 -0.0017 -0.0007 0.0062 -0.0025 34. C 0.0001 0.0004 0.0052 0.0014 -0.0012 0.0006 0.0008 -0.0120 -0.0028 35. H 0.0006 0.0000 -0.0008 -0.0005 0.0001 0.0000 -0.0002 0.0022 0.0004 36. C 0.0023 0.0000 -0.0032 -0.0007 0.0003 0.0000 -0.0004 0.0050 0.0005 37. H -0.0001 -0.0001 -0.0001 0.0005 0.0006 -0.0004 -0.0002 0.0014 0.0001 38. C -0.0002 0.0005 -0.0023 -0.0015 0.0005 0.0000 -0.0004 0.0060 0.0018 39. H -0.0002 0.0004 0.0000 -0.0006 -0.0003 0.0002 0.0001 -0.0004 0.0002 40. C -0.0026 -0.0001 -0.0012 0.0002 0.0010 -0.0009 -0.0003 0.0026 -0.0002 41. C -0.0002 -0.0067 0.0138 0.0057 0.0010 0.0010 0.0004 0.0121 0.0084 42. H -0.0011 0.0028 -0.0054 0.0002 0.0006 -0.0007 0.0008 -0.0045 0.0001 43. C 0.0000 0.0132 -0.0169 -0.0306 0.0066 -0.0042 -0.0018 0.0080 0.0116 44. H 0.0006 0.0060 -0.0063 -0.0145 0.0004 -0.0022 0.0020 -0.0288 -0.0045 45. H -0.0006 0.0128 0.0144 -0.0003 0.0003 0.0006 0.0044 -0.0180 0.0099 46. H 0.0003 0.0176 -0.0071 -0.0032 -0.0006 0.0006 0.0018 -0.0107 0.0031 47. C -0.0005 0.0007 0.0119 0.0023 -0.0011 0.0009 -0.0002 -0.0005 0.0058 48. H -0.0002 0.0016 -0.0002 -0.0005 0.0001 0.0004 -0.0002 0.0057 0.0019 49. H 0.0003 0.0001 -0.0063 -0.0013 -0.0002 0.0002 0.0003 -0.0007 -0.0010 50. H -0.0001 -0.0012 0.0023 0.0009 0.0003 -0.0004 0.0003 -0.0025 -0.0019 51. C 0.0035 -0.0021 0.0001 0.0002 0.0002 -0.0002 0.0002 -0.0007 -0.0002 52. H -0.0021 -0.0011 0.0001 -0.0005 -0.0002 -0.0003 0.0001 0.0013 0.0004 53. C -0.0003 -0.0003 -0.0003 -0.0002 0.0004 -0.0001 -0.0001 0.0014 0.0002 54. H -0.0001 0.0002 0.0003 0.0002 0.0002 -0.0001 -0.0001 0.0006 0.0001 55. H 0.0004 -0.0002 -0.0002 -0.0002 -0.0001 0.0000 0.0001 -0.0001 -0.0001 56. H 0.0007 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 0.0003 0.0002 57. C 0.0023 0.0019 -0.0005 -0.0005 0.0001 0.0000 -0.0001 0.0004 0.0000 58. H -0.0016 -0.0004 0.0002 0.0006 0.0000 0.0000 0.0000 -0.0006 -0.0003 59. H -0.0005 0.0005 -0.0007 -0.0006 0.0001 0.0000 0.0000 0.0006 0.0001 60. H 0.0005 0.0003 0.0005 0.0001 -0.0001 0.0000 0.0000 -0.0005 -0.0001 61. P 0.0025 -0.0107 -0.0083 0.0450 0.0071 -0.0193 -0.0094 0.0048 0.0023 62. C 0.0073 0.0392 -0.0491 0.0226 -0.0013 -0.0038 -0.0043 -0.0025 0.0078 63. C 0.0009 0.0023 -0.0110 -0.0113 0.0019 0.0019 0.0032 -0.0021 0.0021 64. C -0.0029 -0.0038 0.0010 0.0026 -0.0029 0.0009 0.0093 -0.0007 0.0026 65. H -0.0001 -0.0020 0.0009 -0.0022 0.0011 0.0017 0.0000 0.0016 0.0005 66. C 0.0030 -0.0047 -0.0003 0.0148 -0.0051 -0.0008 0.0236 0.0031 0.0005 67. H -0.0003 0.0011 0.0019 -0.0027 -0.0007 0.0007 0.0026 -0.0006 -0.0003 68. C 0.0017 0.0086 -0.0009 0.0440 -0.0026 0.0082 0.0156 -0.0006 0.0014 69. H -0.0005 -0.0043 0.0018 0.0033 0.0022 -0.0028 0.0008 0.0013 0.0001 70. C -0.0042 -0.0632 -0.0363 0.0241 -0.0008 0.0006 0.0021 -0.0054 0.0030 71. C -0.0040 -0.0045 -0.0042 0.0166 -0.0022 -0.0013 -0.0057 -0.0027 0.0019 72. H 0.0030 0.0002 0.0040 0.0067 0.0008 -0.0004 0.0018 -0.0018 0.0002 73. C 0.0014 0.0052 -0.0034 0.0073 0.0014 0.0089 -0.0274 0.0020 0.0021 74. H -0.0008 -0.0028 0.0011 0.0023 -0.0002 0.0006 0.0016 0.0002 0.0013 75. H 0.0008 -0.0005 -0.0009 -0.0093 -0.0003 -0.0018 -0.0004 -0.0020 -0.0002 76. H -0.0002 0.0126 0.0039 0.0011 0.0022 0.0000 0.0088 -0.0006 -0.0008 77. C 0.0005 0.0014 -0.0017 0.0017 0.0006 0.0044 -0.0058 0.0033 0.0005 78. H -0.0003 -0.0012 0.0022 -0.0014 0.0011 -0.0001 0.0000 0.0001 0.0002 79. H 0.0001 -0.0001 0.0005 -0.0002 0.0000 0.0002 -0.0013 0.0010 -0.0003 80. H -0.0005 0.0011 0.0005 0.0029 -0.0003 0.0001 0.0016 -0.0010 0.0002 81. C -0.0064 -0.0177 -0.0090 0.0269 -0.0064 -0.0079 0.0027 0.0017 0.0001 82. H 0.0006 -0.0073 0.0063 -0.0013 -0.0031 0.0026 0.0016 -0.0016 0.0000 83. C 0.0012 -0.0199 -0.0333 0.0479 0.0138 -0.0284 0.0098 0.0055 -0.0040 84. H 0.0006 -0.0330 0.0102 0.0035 0.0026 0.0076 0.0032 -0.0058 0.0009 85. H -0.0002 0.0010 -0.0106 -0.0114 -0.0025 0.0025 -0.0009 0.0095 0.0004 86. H -0.0006 -0.0068 0.0093 0.0117 0.0020 -0.0053 0.0012 -0.0051 -0.0003 87. C -0.0014 -0.0065 0.0061 0.0049 0.0116 -0.0082 -0.0034 0.0018 0.0013 88. H 0.0001 -0.0015 0.0065 0.0033 -0.0012 0.0001 0.0011 0.0010 0.0003 89. H 0.0004 -0.0014 0.0025 0.0002 0.0005 -0.0016 -0.0001 0.0012 -0.0002 90. H 0.0005 -0.0056 -0.0019 -0.0018 -0.0005 0.0017 -0.0006 -0.0006 -0.0004 91. C 0.0003 -0.0283 0.0210 0.2091 0.0071 -0.0337 0.0187 -0.0220 -0.0048 92. C -0.0167 -0.0875 -0.0217 -0.0180 -0.0115 0.0047 0.0005 0.0031 0.0087 93. C -0.0066 -0.0145 0.0058 -0.0916 -0.0040 0.0195 -0.0070 0.0086 0.0034 94. H 0.0043 0.0169 0.0025 0.0039 0.0014 0.0001 -0.0011 0.0050 -0.0001 95. C -0.0084 -0.1199 0.0216 0.0064 0.0142 -0.0090 -0.0014 -0.0112 0.0028 96. H 0.0024 -0.0454 0.0241 0.0016 0.0026 -0.0047 0.0015 0.0051 0.0013 97. C -0.0010 -0.0519 -0.0379 0.1203 -0.0123 -0.0266 0.0088 0.0096 -0.0097 98. H 0.0024 -0.0606 0.0044 0.0101 -0.0015 -0.0006 0.0071 0.0086 0.0023 99. C 0.0100 -0.7555 -0.0019 -0.1098 0.0248 -0.0305 0.0156 0.0520 0.0134 100. C 0.0211 0.0160 -0.0018 -0.0078 0.0006 0.0000 -0.0009 0.0067 0.0002 101. H 0.1032 -0.0126 0.0024 0.0046 0.0014 -0.0013 0.0007 0.0047 0.0017 102. C -0.0108 0.0041 0.0038 -0.0110 -0.0001 0.0024 0.0004 0.0000 0.0000 103. H 0.0094 0.0024 0.0007 -0.0024 -0.0005 0.0006 -0.0009 0.0003 0.0000 104. H -0.0019 -0.0054 -0.0023 0.0055 0.0014 -0.0019 0.0006 0.0014 0.0000 105. H 0.0055 0.0028 0.0025 -0.0057 -0.0006 0.0015 -0.0001 0.0000 0.0004 106. C 1.3822 -0.0308 -0.0015 0.0115 -0.0021 -0.0012 0.0016 0.0009 0.0027 107. H 0.0414 -0.0093 -0.0008 0.0001 -0.0001 0.0003 0.0000 0.0014 0.0006 108. H 0.0337 0.0040 0.0005 0.0004 0.0002 -0.0002 -0.0002 -0.0022 -0.0008 109. H 0.0000 0.0033 0.0006 0.0025 -0.0004 -0.0002 0.0006 -0.0015 -0.0001 110. C 0.0033 0.0000 -0.0928 -0.6708 0.0168 -0.0699 -0.0210 0.3295 0.0434 111. H 0.0006 -0.0928 0.0000 0.0652 0.1065 -0.0502 -0.0405 0.0359 -0.0360 112. C 0.0025 -0.6708 0.0652 0.0000 0.9862 -0.7187 0.1222 0.1743 0.1333 113. H -0.0004 0.0168 0.1065 0.9862 0.0000 0.0169 0.0276 -0.0095 0.0161 114. H -0.0002 -0.0699 -0.0502 -0.7187 0.0169 0.0000 0.0144 0.0039 0.0178 115. H 0.0006 -0.0210 -0.0405 0.1222 0.0276 0.0144 0.0000 0.0027 -0.0199 116. C -0.0015 0.3295 0.0359 0.1743 -0.0095 0.0039 0.0027 0.0000 1.5915 117. H -0.0001 0.0434 -0.0360 0.1333 0.0161 0.0178 -0.0199 1.5915 0.0000 118. H 0.0015 -0.0229 -0.0552 -0.0112 -0.0007 -0.0073 0.0148 -0.7140 0.0227 119. H -0.0007 0.0010 0.1028 -0.0526 -0.0047 -0.0027 0.0163 0.8673 0.0352 Atom 118 119 ---- ------ ------ 1. Sn 0.0003 0.0087 2. P -0.0023 -0.0041 3. C -0.0003 0.0006 4. C 0.0002 0.0015 5. C 0.0000 -0.0001 6. H 0.0000 -0.0001 7. C -0.0003 -0.0018 8. H 0.0001 -0.0001 9. C 0.0001 -0.0001 10. H 0.0000 0.0000 11. C -0.0002 0.0014 12. C 0.0003 -0.0001 13. H 0.0001 -0.0001 14. C 0.0000 0.0024 15. H 0.0001 0.0002 16. H -0.0002 0.0001 17. H 0.0001 0.0003 18. C 0.0002 0.0006 19. H 0.0000 0.0001 20. H 0.0002 -0.0001 21. H 0.0000 0.0000 22. C -0.0003 -0.0005 23. H -0.0005 0.0005 24. C -0.0002 0.0001 25. H 0.0001 0.0000 26. H 0.0000 0.0001 27. H 0.0000 -0.0001 28. C 0.0002 -0.0002 29. H 0.0003 0.0001 30. H 0.0001 -0.0001 31. H -0.0001 0.0000 32. C -0.0012 0.0022 33. C 0.0001 -0.0025 34. C -0.0011 0.0024 35. H 0.0003 -0.0007 36. C 0.0008 -0.0012 37. H 0.0002 0.0000 38. C 0.0009 -0.0018 39. H 0.0000 -0.0002 40. C 0.0006 -0.0001 41. C -0.0017 -0.0011 42. H -0.0006 -0.0001 43. C 0.0138 -0.0164 44. H -0.0006 0.0021 45. H -0.0001 0.0061 46. H 0.0039 -0.0017 47. C 0.0024 -0.0015 48. H 0.0006 -0.0015 49. H -0.0012 0.0007 50. H -0.0012 0.0017 51. C -0.0003 0.0002 52. H 0.0000 0.0003 53. C 0.0002 -0.0002 54. H 0.0001 0.0001 55. H 0.0000 -0.0001 56. H -0.0001 0.0000 57. C 0.0002 -0.0001 58. H -0.0001 0.0000 59. H 0.0001 -0.0002 60. H 0.0000 0.0002 61. P -0.0036 -0.0031 62. C 0.0132 -0.0076 63. C 0.0003 -0.0033 64. C 0.0003 -0.0012 65. H -0.0004 0.0006 66. C -0.0021 0.0016 67. H 0.0004 0.0000 68. C 0.0036 -0.0041 69. H -0.0007 0.0002 70. C 0.0004 -0.0002 71. C 0.0018 -0.0020 72. H 0.0005 0.0006 73. C 0.0006 -0.0012 74. H 0.0001 -0.0004 75. H 0.0003 -0.0003 76. H -0.0002 -0.0017 77. C -0.0008 -0.0004 78. H -0.0003 0.0001 79. H -0.0002 0.0004 80. H 0.0005 0.0000 81. C 0.0005 -0.0049 82. H 0.0008 -0.0021 83. C -0.0094 0.0051 84. H 0.0011 0.0003 85. H -0.0031 0.0009 86. H 0.0021 -0.0007 87. C -0.0033 0.0035 88. H 0.0000 -0.0016 89. H -0.0009 0.0012 90. H 0.0015 0.0001 91. C 0.0129 -0.0095 92. C -0.0141 0.0053 93. C -0.0190 0.0026 94. H -0.0021 0.0030 95. C 0.0094 -0.0098 96. H -0.0046 0.0034 97. C 0.0246 -0.0069 98. H 0.0040 0.0055 99. C -0.0462 0.0029 100. C 0.0001 -0.0003 101. H -0.0013 0.0010 102. C -0.0004 0.0010 103. H -0.0002 0.0002 104. H 0.0002 -0.0004 105. H -0.0003 0.0001 106. C -0.0032 0.0012 107. H -0.0025 0.0013 108. H 0.0008 -0.0001 109. H 0.0015 -0.0007 110. C -0.0229 0.0010 111. H -0.0552 0.1028 112. C -0.0112 -0.0526 113. H -0.0007 -0.0047 114. H -0.0073 -0.0027 115. H 0.0148 0.0163 116. C -0.7140 0.8673 117. H 0.0227 0.0352 118. H 0.0000 0.0156 119. H 0.0156 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Sn -0.5073 2. P -0.4134 3. C 2.9285 4. C 3.5459 5. C 4.2912 6. H 1.4698 7. C 2.4784 8. H 0.7305 9. C 2.5579 10. H -0.1355 11. C 3.0639 12. C -0.6085 13. H 1.1229 14. C 0.7439 15. H 0.2751 16. H 1.1296 17. H -0.5929 18. C 1.2294 19. H 1.6009 20. H 1.1901 21. H 0.3261 22. C -1.3051 23. H 0.3353 24. C 2.4433 25. H 0.8207 26. H -0.3890 27. H 2.0485 28. C -0.8677 29. H -0.1605 30. H -0.4893 31. H 0.7638 32. C -0.4288 33. C -0.3488 34. C -0.6469 35. H -0.4914 36. C 0.2406 37. H 1.0185 38. C 2.9163 39. H 2.2532 40. C -0.4634 41. C -1.6139 42. H 0.1353 43. C 2.2948 44. H 1.1410 45. H -0.8092 46. H 1.5669 47. C 0.2045 48. H 0.5581 49. H -0.9367 50. H 0.9214 51. C -1.3878 52. H 0.1583 53. C 2.5063 54. H 1.3307 55. H 1.5082 56. H -0.5488 57. C 1.3704 58. H 0.3151 59. H 1.4542 60. H 1.3604 61. P -1.3700 62. C -1.0499 63. C -0.6485 64. C -1.4691 65. H 0.4623 66. C -1.1166 67. H -0.9889 68. C -1.3001 69. H -0.6848 70. C -0.7990 71. C 1.2861 72. H 1.3593 73. C 2.3392 74. H -0.5406 75. H 1.8036 76. H 0.8426 77. C 2.0864 78. H 0.0314 79. H 1.8736 80. H -0.4294 81. C 2.7971 82. H 1.9796 83. C 1.2522 84. H 1.2603 85. H 0.7627 86. H -0.8633 87. C 1.0116 88. H -0.7899 89. H 0.6405 90. H 0.9719 91. C 0.4936 92. C 0.9078 93. C 3.0244 94. H 1.9468 95. C 1.4974 96. H 1.4559 97. C -0.0206 98. H -0.0022 99. C 1.0543 100. C -0.6919 101. H -0.2276 102. C 2.3173 103. H -0.6929 104. H 1.0474 105. H 1.6086 106. C 1.0809 107. H 1.1604 108. H 0.6278 109. H 1.6059 110. C -1.7632 111. H -0.0326 112. C 0.3811 113. H 1.2258 114. H -0.9295 115. H 0.1937 116. C 2.3416 117. H 1.8820 118. H -0.7818 119. H 0.9537 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) 1.90 420.27030 15.72970 58 123 0 14 15 16 0.44 2(2) 1.90 420.27030 15.72970 58 123 0 14 15 16 0.44 3(1) 1.80 420.87654 15.12346 58 123 0 14 12 14 0.44 4(2) 1.80 420.87654 15.12346 58 123 0 14 12 14 0.44 5(1) 1.70 420.87654 15.12346 58 123 0 14 12 14 0.44 6(2) 1.70 420.87654 15.12346 58 123 0 14 12 14 0.44 7(1) 1.60 428.02269 7.97731 58 134 0 3 0 15 0.43 8(2) 1.60 427.37340 8.62660 58 133 0 4 1 15 0.43 9(3) 1.60 428.02269 7.97731 58 134 0 3 0 15 0.43 10(1) 1.50 427.68599 8.31401 58 133 0 4 0 15 1.13 11(2) 1.50 427.68599 8.31401 58 133 0 4 0 15 1.13 12(1) 1.60 428.02269 7.97731 58 134 0 3 0 15 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 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 9 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 38 1 low occupancy (<1.9990e) core orbital found on C 40 1 low occupancy (<1.9990e) core orbital found on P 61 1 low occupancy (<1.9990e) core orbital found on C 62 1 low occupancy (<1.9990e) core orbital found on C 63 1 low occupancy (<1.9990e) core orbital found on C 64 1 low occupancy (<1.9990e) core orbital found on C 68 1 low occupancy (<1.9990e) core orbital found on C 70 1 low occupancy (<1.9990e) core orbital found on C 91 1 low occupancy (<1.9990e) core orbital found on C 92 1 low occupancy (<1.9990e) core orbital found on C 93 1 low occupancy (<1.9990e) core orbital found on C 97 1 low occupancy (<1.9990e) core orbital found on C 99 -------------------------------------------------------- Effective Core 46.00000 Core 115.95038 ( 99.957% of 116) Valence Lewis 266.07232 ( 97.107% of 274) ================== ============================ Total Lewis 428.02269 ( 98.170% of 436) ----------------------------------------------------- Valence non-Lewis 7.14347 ( 1.638% of 436) Rydberg non-Lewis 0.83384 ( 0.191% of 436) ================== ============================ Total non-Lewis 7.97731 ( 1.830% of 436) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.88510) BD ( 1)Sn 1 - P 2 ( 28.11%) 0.5302*Sn 1 s( 8.24%)p11.14( 91.76%) -0.2857 -0.0270 -0.6022 -0.0080 -0.2790 -0.0026 -0.6908 -0.0012 ( 71.89%) 0.8479* P 2 s( 11.47%)p 7.68( 88.17%)d 0.03( 0.36%) 0.0000 -0.0001 -0.3377 0.0261 0.0003 0.0000 0.0000 0.6159 -0.0001 -0.0066 0.0004 0.0002 0.5160 -0.0462 -0.0020 0.0000 0.0001 0.4834 -0.0091 -0.0136 0.0005 -0.0288 0.0051 -0.0354 0.0060 -0.0366 0.0061 0.0043 -0.0030 -0.0050 0.0052 2. (1.85337) BD ( 1)Sn 1 - P 61 ( 19.42%) 0.4406*Sn 1 s( 0.45%)p99.99( 99.55%) -0.0666 -0.0056 0.2268 -0.0104 0.8296 0.0204 -0.5049 -0.0210 ( 80.58%) 0.8977* P 61 s( 0.57%)p99.99( 99.37%)d 0.09( 0.05%) 0.0000 0.0000 -0.0756 0.0037 0.0001 0.0000 0.0000 -0.1275 -0.0011 0.0019 -0.0002 0.0002 0.8883 -0.0428 0.0022 0.0000 -0.0001 -0.4319 -0.0046 -0.0022 0.0000 0.0145 -0.0016 0.0013 -0.0008 -0.0075 0.0033 0.0065 -0.0011 0.0136 -0.0037 3. (1.95236) BD ( 1) P 2 - C 3 ( 36.29%) 0.6024* P 2 s( 16.34%)p 5.08( 82.93%)d 0.05( 0.74%) 0.0000 -0.0001 0.4027 0.0340 -0.0010 0.0000 0.0002 0.6608 0.0180 0.0088 -0.0005 0.0000 0.0498 0.0079 0.0065 -0.0003 -0.0001 -0.6216 -0.0539 -0.0164 0.0004 -0.0102 0.0083 -0.0712 -0.0110 0.0036 0.0028 0.0368 0.0033 0.0245 -0.0001 ( 63.71%) 0.7982* C 3 s( 27.61%)p 2.62( 72.22%)d 0.01( 0.16%) -0.0001 0.5248 -0.0278 -0.0014 -0.6137 0.0401 0.0012 -0.0773 0.0108 0.0004 0.5803 -0.0337 -0.0012 -0.0005 0.0010 -0.0367 0.0046 -0.0018 0.0003 0.0135 0.0030 0.0057 0.0027 4. (1.95596) BD ( 1) P 2 - C 32 ( 37.33%) 0.6110* P 2 s( 18.87%)p 4.26( 80.47%)d 0.04( 0.66%) 0.0000 0.0001 0.4323 0.0425 0.0001 0.0000 0.0001 0.3161 -0.0085 0.0017 -0.0006 -0.0002 -0.6240 -0.0156 -0.0122 0.0004 0.0001 0.5580 0.0576 0.0129 -0.0002 -0.0443 -0.0002 0.0261 0.0122 -0.0558 -0.0071 -0.0243 -0.0050 -0.0054 0.0056 ( 62.67%) 0.7916* C 32 s( 27.10%)p 2.68( 72.72%)d 0.01( 0.18%) 0.0000 0.5201 -0.0220 -0.0014 -0.4013 0.0105 0.0012 0.4814 -0.0240 -0.0025 -0.5760 0.0448 0.0008 -0.0111 -0.0047 0.0229 -0.0030 -0.0320 0.0028 -0.0066 0.0003 0.0045 0.0028 5. (1.96682) BD ( 1) C 3 - C 4 ( 49.66%) 0.7047* C 3 s( 35.66%)p 1.80( 64.25%)d 0.00( 0.09%) -0.0001 0.5969 0.0190 0.0005 0.2066 0.0002 0.0011 0.7414 0.0176 0.0013 -0.2232 -0.0059 -0.0013 0.0089 0.0057 -0.0196 0.0037 -0.0106 -0.0061 -0.0097 -0.0079 -0.0071 -0.0039 ( 50.34%) 0.7095* C 4 s( 35.20%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 0.0101 -0.0007 -0.2397 -0.0088 0.0001 -0.7214 0.0045 -0.0023 0.2633 0.0051 0.0001 0.0052 0.0069 -0.0093 0.0058 -0.0067 -0.0062 -0.0159 -0.0017 -0.0115 0.0015 6. (1.96966) BD ( 1) C 3 - C 11 ( 49.56%) 0.7040* C 3 s( 36.56%)p 1.73( 63.36%)d 0.00( 0.08%) 0.0000 0.6043 0.0194 0.0008 0.3365 0.0033 0.0009 -0.6648 -0.0198 -0.0002 -0.2794 -0.0031 -0.0007 -0.0101 -0.0084 -0.0206 0.0013 0.0089 0.0076 -0.0045 -0.0049 -0.0041 -0.0033 ( 50.44%) 0.7102* C 11 s( 35.69%)p 1.80( 64.24%)d 0.00( 0.06%) 0.0000 0.5973 0.0132 -0.0007 -0.3706 -0.0101 -0.0005 0.6278 -0.0091 0.0019 0.3327 0.0082 0.0004 -0.0092 -0.0078 -0.0104 0.0025 0.0083 0.0071 -0.0126 0.0016 -0.0090 0.0017 7. (1.65332) BD ( 2) C 3 - C 11 ( 53.55%) 0.7317* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0002 -0.0048 -0.0017 0.0001 0.6818 0.0128 0.0015 0.0339 -0.0044 -0.0009 0.7302 0.0206 0.0015 -0.0012 -0.0032 -0.0020 0.0011 -0.0036 -0.0039 0.0016 0.0045 -0.0028 -0.0077 ( 46.45%) 0.6816* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0014 -0.0017 -0.0001 0.6686 0.0119 -0.0002 0.0022 -0.0031 -0.0004 0.7431 0.0157 0.0001 0.0097 0.0038 -0.0010 0.0003 0.0111 0.0042 0.0010 -0.0028 0.0009 0.0029 8. (1.96729) BD ( 1) C 4 - C 5 ( 50.39%) 0.7099* C 4 s( 33.48%)p 1.98( 66.45%)d 0.00( 0.07%) -0.0001 0.5786 0.0052 0.0013 0.5941 0.0045 0.0006 0.0770 0.0140 0.0007 -0.5526 -0.0054 -0.0012 -0.0021 0.0045 -0.0239 -0.0019 0.0011 -0.0026 0.0042 0.0096 0.0008 0.0054 ( 49.61%) 0.7043* C 5 s( 36.82%)p 1.71( 63.10%)d 0.00( 0.08%) 0.0001 0.6068 0.0059 -0.0006 -0.5929 -0.0022 0.0003 -0.0487 0.0204 -0.0011 0.5260 -0.0004 -0.0009 0.0040 0.0013 -0.0255 -0.0020 -0.0054 0.0001 0.0022 0.0079 -0.0014 0.0046 9. (1.65572) BD ( 2) C 4 - C 5 ( 48.74%) 0.6981* C 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0095 -0.0014 0.0001 0.6711 0.0014 -0.0005 0.0546 0.0024 0.0000 0.7391 0.0043 0.0006 -0.0033 0.0008 0.0021 0.0006 -0.0052 0.0006 0.0054 0.0042 -0.0121 -0.0055 ( 51.26%) 0.7160* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0004 0.0002 0.6610 -0.0004 0.0062 0.0513 0.0017 -0.0003 0.7484 0.0009 0.0050 -0.0058 -0.0013 -0.0008 -0.0005 -0.0053 -0.0014 -0.0069 -0.0007 0.0130 0.0019 10. (1.96607) BD ( 1) C 4 - C 12 ( 50.33%) 0.7095* C 4 s( 31.24%)p 2.20( 68.72%)d 0.00( 0.04%) 0.0000 0.5588 -0.0110 -0.0006 -0.3722 0.0194 0.0005 0.6851 -0.0185 -0.0005 0.2802 -0.0078 0.0005 -0.0070 -0.0065 -0.0081 0.0044 0.0012 0.0069 -0.0093 -0.0006 -0.0088 0.0007 ( 49.67%) 0.7048* C 12 s( 27.71%)p 2.61( 72.22%)d 0.00( 0.07%) 0.0003 0.5264 0.0020 0.0008 0.4089 0.0048 0.0004 -0.6897 0.0070 0.0004 -0.2816 0.0055 -0.0002 -0.0167 -0.0001 -0.0059 0.0007 0.0123 0.0025 -0.0097 0.0016 -0.0089 -0.0019 11. (1.97658) BD ( 1) C 5 - H 6 ( 60.20%) 0.7759* C 5 s( 27.30%)p 2.66( 72.65%)d 0.00( 0.05%) -0.0004 0.5221 -0.0217 -0.0005 0.2368 0.0049 -0.0023 0.7752 -0.0135 -0.0055 -0.2630 -0.0034 0.0024 0.0075 0.0046 -0.0068 0.0038 -0.0089 -0.0041 -0.0141 -0.0034 -0.0088 -0.0010 ( 39.80%) 0.6309* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0013 -0.0043 -0.0139 0.0044 12. (1.97639) BD ( 1) C 5 - C 7 ( 50.25%) 0.7089* C 5 s( 35.74%)p 1.80( 64.17%)d 0.00( 0.08%) 0.0001 0.5976 0.0190 0.0012 0.3933 0.0302 0.0002 -0.6259 0.0177 -0.0010 -0.3053 -0.0288 0.0003 -0.0110 -0.0068 -0.0133 0.0033 0.0064 0.0062 -0.0164 0.0014 -0.0117 0.0004 ( 49.75%) 0.7053* C 7 s( 36.10%)p 1.77( 63.82%)d 0.00( 0.08%) 0.0001 0.6007 0.0114 0.0004 -0.3505 -0.0209 -0.0014 0.6644 -0.0322 -0.0010 0.2684 0.0206 0.0011 -0.0141 -0.0051 -0.0179 0.0052 0.0101 0.0047 -0.0070 -0.0019 -0.0079 -0.0005 13. (1.97929) BD ( 1) C 7 - H 8 ( 60.07%) 0.7751* C 7 s( 27.54%)p 2.63( 72.41%)d 0.00( 0.05%) -0.0004 0.5243 -0.0207 -0.0005 0.6364 0.0106 -0.0052 0.0877 0.0014 -0.0008 -0.5577 -0.0098 0.0047 0.0025 0.0012 -0.0203 -0.0017 -0.0026 -0.0006 0.0083 0.0057 0.0018 0.0030 ( 39.93%) 0.6319* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0013 -0.0118 -0.0016 0.0103 14. (1.97671) BD ( 1) C 7 - C 9 ( 49.75%) 0.7053* C 7 s( 36.22%)p 1.76( 63.70%)d 0.00( 0.08%) 0.0001 0.6017 0.0125 0.0003 -0.2002 -0.0268 -0.0014 -0.7393 0.0262 0.0008 0.2200 0.0226 0.0012 0.0108 0.0036 -0.0146 0.0063 -0.0115 -0.0031 -0.0134 -0.0039 -0.0092 -0.0011 ( 50.25%) 0.7089* C 9 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.08%) 0.0001 0.5992 0.0200 0.0012 0.2618 0.0329 -0.0004 0.7129 -0.0092 0.0015 -0.2468 -0.0300 0.0001 0.0043 0.0064 -0.0111 0.0046 -0.0056 -0.0057 -0.0199 -0.0022 -0.0128 -0.0003 15. (1.66770) BD ( 2) C 7 - C 9 ( 49.13%) 0.7009* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0026 -0.0019 -0.0001 0.6561 0.0020 0.0055 0.0443 -0.0009 0.0004 0.7532 0.0033 0.0059 -0.0061 -0.0032 -0.0013 -0.0001 -0.0065 -0.0031 -0.0055 -0.0014 0.0106 0.0031 ( 50.87%) 0.7133* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0018 -0.0018 -0.0003 0.6523 -0.0005 0.0041 0.0242 -0.0009 -0.0003 0.7574 -0.0010 0.0045 0.0087 0.0039 -0.0008 0.0003 0.0102 0.0041 -0.0022 0.0012 0.0032 -0.0026 16. (1.97669) BD ( 1) C 9 - H 10 ( 60.13%) 0.7754* C 9 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) 0.0005 -0.5209 0.0212 0.0004 -0.3911 -0.0037 0.0032 0.6900 -0.0151 -0.0041 0.3136 0.0025 -0.0028 0.0116 0.0060 0.0095 -0.0025 -0.0093 -0.0052 0.0098 0.0010 0.0076 0.0004 ( 39.87%) 0.6314* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 -0.0014 0.0066 -0.0123 -0.0051 17. (1.96581) BD ( 1) C 9 - C 11 ( 49.63%) 0.7045* C 9 s( 36.73%)p 1.72( 63.19%)d 0.00( 0.08%) 0.0001 0.6061 0.0040 -0.0007 -0.5934 0.0026 -0.0002 -0.1137 -0.0181 0.0012 0.5162 -0.0022 0.0002 -0.0006 0.0021 -0.0262 -0.0017 0.0001 -0.0016 0.0040 0.0077 -0.0021 0.0042 ( 50.37%) 0.7097* C 11 s( 32.80%)p 2.05( 67.12%)d 0.00( 0.08%) -0.0002 0.5727 0.0056 0.0012 0.6048 0.0061 0.0015 0.0998 -0.0092 -0.0004 -0.5433 -0.0073 -0.0010 0.0066 -0.0003 -0.0236 -0.0023 -0.0058 0.0002 0.0035 0.0107 -0.0019 0.0059 18. (1.96608) BD ( 1) C 11 - C 22 ( 50.47%) 0.7104* C 11 s( 31.45%)p 2.18( 68.52%)d 0.00( 0.04%) 0.0000 0.5606 -0.0116 -0.0004 -0.2213 0.0045 -0.0006 -0.7710 0.0268 0.0007 0.2026 -0.0042 0.0002 0.0010 0.0058 -0.0066 0.0056 -0.0007 -0.0051 -0.0118 -0.0037 -0.0078 -0.0014 ( 49.53%) 0.7038* C 22 s( 27.39%)p 2.65( 72.54%)d 0.00( 0.07%) 0.0003 0.5234 0.0020 0.0008 0.2244 -0.0030 0.0002 0.7998 -0.0008 -0.0002 -0.1880 0.0012 -0.0006 0.0105 0.0024 -0.0020 0.0017 -0.0093 -0.0025 -0.0187 -0.0020 -0.0108 0.0004 19. (1.95386) BD ( 1) C 12 - H 13 ( 61.69%) 0.7855* C 12 s( 21.14%)p 3.73( 78.77%)d 0.00( 0.09%) -0.0002 0.4594 -0.0186 -0.0006 -0.2994 0.0064 0.0010 -0.1618 0.0145 -0.0004 0.8195 -0.0089 -0.0002 0.0048 0.0016 -0.0152 -0.0020 -0.0112 -0.0020 0.0005 -0.0011 0.0223 0.0024 ( 38.31%) 0.6189* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0013 0.0048 0.0042 -0.0123 20. (1.96606) BD ( 1) C 12 - C 14 ( 50.71%) 0.7121* C 12 s( 25.01%)p 3.00( 74.94%)d 0.00( 0.04%) 0.0001 0.5001 0.0069 0.0000 -0.6870 -0.0138 -0.0011 0.1766 0.0079 0.0006 -0.4960 0.0043 -0.0030 -0.0036 0.0008 0.0172 0.0003 -0.0037 0.0008 0.0089 -0.0047 0.0005 -0.0011 ( 49.29%) 0.7021* C 14 s( 30.38%)p 2.29( 69.56%)d 0.00( 0.06%) 0.0006 0.5511 0.0047 0.0017 0.6650 -0.0003 -0.0033 -0.1629 -0.0080 -0.0014 0.4763 -0.0025 0.0021 -0.0075 0.0002 0.0198 -0.0003 -0.0041 -0.0005 0.0120 0.0007 -0.0017 0.0007 21. (1.97638) BD ( 1) C 12 - C 18 ( 50.70%) 0.7120* C 12 s( 26.15%)p 2.82( 73.82%)d 0.00( 0.03%) 0.0002 0.5112 0.0132 -0.0002 0.5199 -0.0014 0.0012 0.6826 0.0058 0.0013 0.0388 0.0199 -0.0004 0.0145 -0.0047 -0.0001 0.0001 0.0005 -0.0009 -0.0028 0.0004 -0.0088 -0.0003 ( 49.30%) 0.7022* C 18 s( 30.87%)p 2.24( 69.06%)d 0.00( 0.08%) 0.0005 0.5555 0.0056 0.0017 -0.4799 0.0066 0.0015 -0.6749 -0.0054 0.0017 -0.0673 -0.0099 0.0020 0.0220 -0.0013 0.0027 -0.0002 0.0045 -0.0010 -0.0073 0.0004 -0.0136 0.0007 22. (1.98841) BD ( 1) C 14 - H 15 ( 59.87%) 0.7738* C 14 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0000 -0.4797 0.0039 0.0006 -0.2337 -0.0155 0.0001 -0.1361 0.0016 -0.0013 0.8340 -0.0029 0.0043 -0.0031 0.0004 0.0190 -0.0029 0.0056 0.0014 -0.0022 0.0011 -0.0215 -0.0042 ( 40.13%) 0.6335* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0005 0.0040 0.0021 -0.0156 23. (1.98443) BD ( 1) C 14 - H 16 ( 59.70%) 0.7727* C 14 s( 22.97%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0001 -0.4792 -0.0015 0.0006 0.4180 -0.0078 0.0014 -0.7200 -0.0041 -0.0026 -0.2761 -0.0087 0.0021 0.0159 0.0030 0.0113 -0.0006 -0.0171 0.0011 0.0123 0.0010 0.0055 0.0033 ( 40.30%) 0.6348* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0004 -0.0092 0.0133 0.0037 24. (1.97752) BD ( 1) C 14 - H 17 ( 59.70%) 0.7727* C 14 s( 23.60%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 -0.4858 0.0005 0.0004 0.5722 -0.0099 -0.0039 0.6597 0.0102 -0.0033 -0.0115 -0.0109 -0.0017 -0.0240 -0.0030 0.0009 0.0012 0.0030 -0.0015 0.0066 -0.0010 0.0148 0.0008 ( 40.30%) 0.6348* H 17 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0008 -0.0004 -0.0089 -0.0083 -0.0004 25. (1.98706) BD ( 1) C 18 - H 19 ( 60.02%) 0.7747* C 18 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) -0.0001 0.4822 -0.0016 -0.0005 0.7278 -0.0013 0.0008 -0.1668 -0.0143 0.0011 0.4570 0.0009 0.0013 -0.0143 0.0020 0.0198 0.0027 -0.0087 0.0021 0.0132 0.0034 -0.0001 -0.0018 ( 39.98%) 0.6323* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0002 -0.0121 0.0031 -0.0085 26. (1.98556) BD ( 1) C 18 - H 20 ( 59.85%) 0.7736* C 18 s( 22.77%)p 3.39( 77.14%)d 0.00( 0.09%) -0.0001 0.4772 -0.0008 -0.0004 -0.4231 -0.0147 0.0009 0.6522 -0.0054 0.0009 0.4084 0.0010 0.0005 -0.0214 0.0002 -0.0140 0.0009 0.0152 0.0024 -0.0011 -0.0043 -0.0050 0.0002 ( 40.15%) 0.6336* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0003 0.0072 -0.0105 -0.0066 27. (1.98834) BD ( 1) C 18 - H 21 ( 59.58%) 0.7719* C 18 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 0.4803 -0.0023 -0.0007 0.2443 -0.0095 -0.0003 0.2996 -0.0132 0.0023 -0.7866 -0.0054 -0.0003 0.0008 0.0017 -0.0110 -0.0020 -0.0117 -0.0039 0.0003 -0.0009 0.0246 0.0001 ( 40.42%) 0.6358* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0005 -0.0047 -0.0060 0.0139 28. (1.95967) BD ( 1) C 22 - H 23 ( 61.01%) 0.7811* C 22 s( 21.84%)p 3.57( 78.08%)d 0.00( 0.08%) 0.0002 -0.4671 0.0149 0.0008 0.7204 -0.0127 -0.0005 -0.0170 0.0143 -0.0011 -0.5110 0.0057 0.0012 0.0028 0.0008 0.0225 0.0024 -0.0028 -0.0018 -0.0155 -0.0018 0.0008 0.0010 ( 38.99%) 0.6244* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0015 -0.0009 -0.0101 0.0021 0.0091 29. (1.96849) BD ( 1) C 22 - C 24 ( 51.17%) 0.7154* C 22 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0002 0.5050 0.0079 0.0000 0.6261 -0.0075 0.0025 -0.4037 -0.0084 -0.0013 0.4351 0.0121 0.0012 -0.0119 -0.0003 0.0127 -0.0002 -0.0065 0.0028 0.0076 -0.0006 -0.0020 -0.0016 ( 48.83%) 0.6988* C 24 s( 30.14%)p 2.32( 69.80%)d 0.00( 0.06%) 0.0006 0.5489 0.0062 0.0015 -0.5992 0.0043 -0.0004 0.3871 0.0075 0.0006 -0.4347 0.0032 0.0043 -0.0137 -0.0003 0.0155 0.0007 -0.0117 0.0006 0.0051 0.0006 -0.0019 -0.0003 30. (1.97135) BD ( 1) C 22 - C 28 ( 50.72%) 0.7122* C 22 s( 25.25%)p 2.96( 74.72%)d 0.00( 0.03%) 0.0002 0.5024 0.0085 0.0001 -0.1932 -0.0158 -0.0005 -0.4428 -0.0127 -0.0006 -0.7165 0.0033 -0.0022 0.0044 -0.0007 0.0044 -0.0017 0.0126 -0.0027 -0.0024 -0.0014 0.0114 -0.0005 ( 49.28%) 0.7020* C 28 s( 30.52%)p 2.27( 69.41%)d 0.00( 0.07%) 0.0006 0.5524 0.0038 0.0017 0.2070 0.0021 -0.0025 0.4346 0.0088 -0.0012 0.6799 -0.0026 -0.0012 0.0071 -0.0009 0.0105 -0.0009 0.0193 -0.0010 -0.0052 0.0005 0.0126 -0.0003 31. (1.98742) BD ( 1) C 24 - H 25 ( 59.51%) 0.7714* C 24 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0000 0.4788 -0.0029 -0.0006 0.7429 -0.0075 0.0043 -0.0488 0.0068 -0.0013 -0.4639 -0.0137 -0.0010 0.0012 -0.0019 -0.0262 -0.0001 0.0001 0.0011 0.0141 0.0036 0.0022 -0.0027 ( 40.49%) 0.6363* H 25 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0006 -0.0134 0.0004 0.0078 32. (1.98528) BD ( 1) C 24 - H 26 ( 59.62%) 0.7721* C 24 s( 22.66%)p 3.41( 77.25%)d 0.00( 0.09%) 0.0001 -0.4760 -0.0012 0.0005 0.2385 0.0116 -0.0004 0.8228 0.0011 0.0031 -0.1961 0.0077 -0.0008 -0.0189 0.0022 0.0046 0.0000 0.0065 0.0023 0.0163 0.0039 0.0135 0.0000 ( 40.38%) 0.6355* H 26 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0004 -0.0037 -0.0148 0.0040 33. (1.98666) BD ( 1) C 24 - H 27 ( 60.74%) 0.7794* C 24 s( 24.24%)p 3.12( 75.67%)d 0.00( 0.09%) -0.0001 0.4923 -0.0031 -0.0003 0.1755 -0.0111 -0.0022 0.4116 0.0143 -0.0013 0.7458 -0.0024 -0.0048 0.0031 0.0021 0.0071 0.0002 0.0229 0.0004 -0.0066 0.0004 0.0160 0.0020 ( 39.26%) 0.6266* H 27 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0007 0.0003 -0.0021 -0.0051 -0.0107 34. (1.98364) BD ( 1) C 28 - H 29 ( 59.95%) 0.7743* C 28 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0001 -0.4848 0.0008 0.0005 0.6342 0.0001 -0.0009 -0.3954 -0.0126 0.0007 0.4531 -0.0075 0.0022 0.0198 -0.0002 -0.0137 -0.0040 0.0136 0.0004 -0.0080 -0.0001 0.0079 -0.0022 ( 40.05%) 0.6329* H 29 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0001 -0.0109 0.0068 -0.0075 35. (1.98571) BD ( 1) C 28 - H 30 ( 59.67%) 0.7725* C 28 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0001 -0.4764 0.0005 0.0004 0.2886 -0.0014 0.0006 0.8018 -0.0012 0.0011 -0.2138 -0.0144 0.0006 -0.0132 -0.0018 0.0064 -0.0009 0.0175 -0.0021 0.0168 0.0019 0.0090 0.0030 ( 40.33%) 0.6350* H 30 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0004 -0.0049 -0.0140 0.0039 36. (1.98815) BD ( 1) C 28 - H 31 ( 59.67%) 0.7725* C 28 s( 23.22%)p 3.30( 76.69%)d 0.00( 0.09%) 0.0000 0.4819 -0.0016 -0.0006 0.6861 0.0084 0.0002 -0.1030 0.0080 -0.0014 -0.5342 0.0123 -0.0015 -0.0028 -0.0014 -0.0233 -0.0027 -0.0003 0.0021 0.0173 0.0002 -0.0035 0.0028 ( 40.33%) 0.6351* H 31 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0006 -0.0120 0.0019 0.0104 37. (1.96841) BD ( 1) C 32 - C 33 ( 49.67%) 0.7048* C 32 s( 36.81%)p 1.71( 63.11%)d 0.00( 0.08%) 0.0000 0.6065 0.0169 0.0005 -0.3154 -0.0122 0.0001 -0.7072 -0.0063 -0.0019 0.1771 0.0028 0.0012 0.0065 0.0068 0.0070 -0.0062 -0.0182 -0.0019 -0.0122 -0.0068 -0.0072 -0.0044 ( 50.33%) 0.7094* C 33 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 0.0091 -0.0007 0.2665 -0.0121 0.0012 0.7215 0.0036 0.0014 -0.2321 -0.0029 0.0000 0.0134 0.0010 0.0033 -0.0082 -0.0092 -0.0021 -0.0082 -0.0079 -0.0102 -0.0002 38. (1.96751) BD ( 1) C 32 - C 40 ( 49.95%) 0.7067* C 32 s( 35.84%)p 1.79( 64.06%)d 0.00( 0.10%) 0.0000 0.5985 0.0145 0.0008 0.6689 0.0090 0.0015 0.2967 0.0047 -0.0001 0.3238 0.0096 0.0007 0.0071 0.0061 0.0246 0.0037 -0.0101 0.0081 0.0059 0.0075 -0.0051 -0.0021 ( 50.05%) 0.7075* C 40 s( 35.42%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 0.0119 -0.0005 -0.6701 -0.0022 -0.0019 -0.2436 0.0154 -0.0012 -0.3695 -0.0037 -0.0006 0.0138 0.0002 0.0144 0.0031 0.0002 0.0069 0.0046 0.0086 -0.0074 0.0016 39. (1.64724) BD ( 2) C 32 - C 40 ( 53.24%) 0.7297* C 32 s( 0.01%)p99.99( 99.97%)d 1.55( 0.02%) -0.0001 -0.0010 0.0101 -0.0001 -0.5392 -0.0151 -0.0013 0.4222 0.0124 0.0009 0.7280 0.0207 0.0016 0.0022 0.0029 0.0034 0.0021 0.0046 0.0020 -0.0037 -0.0038 0.0034 0.0081 ( 46.76%) 0.6838* C 40 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0050 0.0060 0.0003 -0.5459 -0.0168 -0.0005 0.3941 0.0043 -0.0002 0.7388 0.0143 0.0000 0.0037 -0.0010 -0.0059 -0.0032 -0.0098 -0.0025 0.0100 0.0041 -0.0024 -0.0029 40. (1.96363) BD ( 1) C 33 - C 34 ( 50.56%) 0.7111* C 33 s( 33.29%)p 2.00( 66.64%)d 0.00( 0.08%) -0.0002 0.5769 0.0062 0.0013 0.4028 -0.0032 0.0000 -0.4473 -0.0124 -0.0010 0.5513 0.0055 0.0013 -0.0033 -0.0103 0.0195 -0.0012 -0.0145 -0.0038 0.0017 -0.0023 0.0006 0.0055 ( 49.44%) 0.7031* C 34 s( 36.66%)p 1.73( 63.26%)d 0.00( 0.08%) 0.0002 0.6055 0.0050 -0.0006 -0.4067 -0.0139 0.0010 0.4260 -0.0134 0.0009 -0.5342 0.0002 0.0007 -0.0024 -0.0081 0.0160 0.0012 -0.0197 -0.0019 -0.0047 0.0004 -0.0014 0.0046 41. (1.66190) BD ( 2) C 33 - C 34 ( 49.23%) 0.7016* C 33 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0052 0.0066 -0.0002 -0.5197 0.0002 0.0004 0.4329 0.0043 -0.0002 0.7363 0.0020 0.0006 0.0047 0.0038 0.0046 -0.0010 0.0012 -0.0001 -0.0044 -0.0002 0.0118 0.0056 ( 50.77%) 0.7126* C 34 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 0.0017 0.0000 -0.5171 0.0004 -0.0048 0.4313 0.0015 0.0034 0.7391 0.0008 0.0044 -0.0084 -0.0011 0.0034 0.0004 0.0046 0.0017 -0.0036 -0.0011 -0.0128 -0.0018 42. (1.96561) BD ( 1) C 33 - C 41 ( 50.06%) 0.7075* C 33 s( 31.26%)p 2.20( 68.70%)d 0.00( 0.04%) 0.0001 0.5590 -0.0104 -0.0005 -0.7041 0.0236 0.0010 -0.3019 0.0051 0.0002 -0.3155 0.0085 -0.0006 0.0114 0.0014 0.0075 0.0014 -0.0032 0.0079 0.0041 0.0062 -0.0080 0.0006 ( 49.94%) 0.7067* C 41 s( 28.10%)p 2.56( 71.84%)d 0.00( 0.06%) 0.0003 0.5301 0.0004 0.0009 0.7353 -0.0034 0.0001 0.2912 -0.0046 -0.0006 0.3047 -0.0036 0.0007 0.0143 0.0005 0.0128 0.0017 0.0050 0.0014 0.0127 0.0015 -0.0075 -0.0014 43. (1.97651) BD ( 1) C 34 - H 35 ( 60.11%) 0.7753* C 34 s( 27.26%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0005 -0.5217 0.0214 0.0005 0.3137 -0.0129 -0.0017 0.7604 -0.0069 -0.0057 -0.2234 -0.0049 0.0022 -0.0129 -0.0026 -0.0006 0.0058 0.0096 0.0006 0.0104 0.0052 0.0095 0.0014 ( 39.89%) 0.6316* H 35 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0013 -0.0055 -0.0136 0.0038 44. (1.97611) BD ( 1) C 34 - C 36 ( 50.29%) 0.7092* C 34 s( 35.94%)p 1.78( 63.98%)d 0.00( 0.08%) 0.0001 0.5992 0.0193 0.0012 0.6836 0.0111 0.0008 0.2297 -0.0335 0.0007 0.3431 0.0283 -0.0003 0.0178 -0.0002 0.0159 0.0018 -0.0023 0.0066 0.0063 0.0071 -0.0107 0.0008 ( 49.71%) 0.7050* C 36 s( 36.05%)p 1.77( 63.87%)d 0.00( 0.08%) 0.0001 0.6003 0.0118 0.0003 -0.6781 0.0053 -0.0003 -0.2875 0.0389 0.0017 -0.3070 -0.0191 -0.0010 0.0094 0.0026 0.0217 -0.0006 -0.0030 0.0069 0.0113 0.0050 -0.0065 -0.0001 45. (1.97894) BD ( 1) C 36 - H 37 ( 60.10%) 0.7752* C 36 s( 27.62%)p 2.62( 72.32%)d 0.00( 0.05%) -0.0004 0.5252 -0.0208 -0.0004 0.4166 0.0067 -0.0034 -0.4856 -0.0081 0.0041 0.5600 0.0097 -0.0049 -0.0084 -0.0057 0.0137 0.0005 -0.0152 -0.0019 -0.0018 -0.0001 0.0019 0.0030 ( 39.90%) 0.6317* H 37 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0013 -0.0077 0.0090 -0.0103 46. (1.97649) BD ( 1) C 36 - C 38 ( 49.77%) 0.7055* C 36 s( 36.18%)p 1.76( 63.74%)d 0.00( 0.08%) 0.0001 0.6014 0.0123 0.0002 0.3164 -0.0363 -0.0014 0.7080 -0.0030 0.0002 -0.1845 -0.0247 -0.0012 0.0113 0.0032 0.0047 -0.0069 -0.0168 0.0018 -0.0141 -0.0041 -0.0097 -0.0016 ( 50.23%) 0.7088* C 38 s( 35.95%)p 1.78( 63.96%)d 0.00( 0.08%) 0.0001 0.5993 0.0195 0.0012 -0.2507 0.0303 -0.0013 -0.7270 -0.0140 -0.0010 0.2150 0.0314 -0.0002 0.0187 0.0011 0.0062 -0.0073 -0.0095 -0.0015 -0.0092 -0.0065 -0.0130 -0.0009 47. (1.66632) BD ( 2) C 36 - C 38 ( 49.36%) 0.7026* C 36 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0027 -0.0022 -0.0001 0.5144 0.0024 0.0044 -0.4221 -0.0004 -0.0037 -0.7462 -0.0035 -0.0058 0.0069 0.0023 -0.0035 -0.0018 -0.0061 -0.0027 0.0047 0.0027 0.0101 0.0029 ( 50.64%) 0.7116* C 38 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0024 -0.0022 -0.0002 0.5224 0.0000 0.0033 -0.4042 0.0014 -0.0020 -0.7506 0.0011 -0.0045 -0.0003 -0.0021 0.0062 0.0024 0.0078 0.0035 -0.0089 -0.0036 0.0044 -0.0024 48. (1.97609) BD ( 1) C 38 - H 39 ( 60.17%) 0.7757* C 38 s( 27.18%)p 2.68( 72.76%)d 0.00( 0.05%) -0.0005 0.5210 -0.0210 -0.0004 0.7244 -0.0066 -0.0049 0.2830 -0.0141 -0.0012 0.3500 0.0018 -0.0031 0.0117 0.0020 0.0143 0.0016 0.0017 0.0055 0.0088 0.0057 -0.0067 0.0000 ( 39.83%) 0.6311* H 39 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0014 -0.0125 -0.0054 -0.0056 49. (1.96575) BD ( 1) C 38 - C 40 ( 49.67%) 0.7048* C 38 s( 36.72%)p 1.72( 63.20%)d 0.00( 0.08%) 0.0001 0.6060 0.0044 -0.0008 -0.3717 0.0124 -0.0010 0.4757 0.0130 -0.0010 -0.5169 0.0034 -0.0002 -0.0037 -0.0079 0.0205 0.0001 -0.0161 -0.0030 0.0001 -0.0005 -0.0013 0.0039 ( 50.33%) 0.7094* C 40 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) -0.0001 0.5755 0.0049 0.0011 0.3884 0.0098 0.0013 -0.4774 0.0035 -0.0005 0.5377 0.0078 0.0009 -0.0043 -0.0105 0.0143 0.0021 -0.0186 -0.0031 -0.0069 0.0021 -0.0026 0.0061 50. (1.96569) BD ( 1) C 40 - C 51 ( 50.56%) 0.7111* C 40 s( 31.39%)p 2.18( 68.57%)d 0.00( 0.04%) 0.0000 0.5602 -0.0121 -0.0005 0.3179 -0.0148 -0.0007 0.7456 -0.0233 -0.0005 -0.1669 0.0055 -0.0002 0.0118 0.0028 0.0065 -0.0078 -0.0049 0.0003 -0.0035 -0.0063 -0.0072 -0.0026 ( 49.44%) 0.7031* C 51 s( 27.29%)p 2.66( 72.64%)d 0.00( 0.07%) 0.0003 0.5224 0.0024 0.0007 -0.3364 -0.0028 0.0005 -0.7689 0.0048 0.0000 0.1487 0.0007 0.0007 0.0163 0.0013 -0.0032 -0.0025 -0.0067 -0.0005 -0.0140 -0.0023 -0.0113 0.0005 51. (1.93719) BD ( 1) C 41 - H 42 ( 59.74%) 0.7729* C 41 s( 20.23%)p 3.94( 79.71%)d 0.00( 0.07%) 0.0001 -0.4496 0.0105 0.0012 0.1372 0.0052 -0.0014 -0.3677 0.0149 0.0001 0.8017 -0.0042 -0.0009 0.0016 -0.0010 -0.0038 0.0007 0.0173 0.0010 0.0049 0.0014 -0.0178 0.0000 ( 40.26%) 0.6345* H 42 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0052 -0.0030 -0.0005 0.0050 -0.0126 52. (1.96681) BD ( 1) C 41 - C 43 ( 51.09%) 0.7148* C 41 s( 25.69%)p 2.89( 74.27%)d 0.00( 0.04%) 0.0001 0.5068 0.0053 0.0003 -0.6630 -0.0113 -0.0010 0.2270 0.0022 0.0008 0.5015 -0.0033 0.0030 -0.0078 0.0021 -0.0156 -0.0001 0.0059 0.0014 0.0081 -0.0006 0.0014 0.0002 ( 48.91%) 0.6994* C 43 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0006 0.5498 0.0082 0.0017 0.6394 0.0018 -0.0015 -0.2243 0.0039 0.0011 -0.4878 0.0013 -0.0030 -0.0100 0.0004 -0.0179 -0.0012 0.0070 0.0001 0.0112 0.0000 -0.0005 0.0005 53. (1.97584) BD ( 1) C 41 - C 47 ( 50.84%) 0.7130* C 41 s( 25.97%)p 2.85( 74.00%)d 0.00( 0.03%) 0.0002 0.5096 0.0091 0.0000 0.0155 -0.0040 0.0005 -0.8531 -0.0024 -0.0021 -0.1084 -0.0147 0.0001 -0.0023 -0.0001 0.0008 0.0002 0.0033 -0.0009 -0.0152 0.0027 -0.0067 0.0008 ( 49.16%) 0.7012* C 47 s( 30.70%)p 2.26( 69.23%)d 0.00( 0.08%) 0.0005 0.5540 0.0040 0.0018 0.0150 0.0063 -0.0004 0.8202 -0.0003 -0.0024 0.1384 0.0075 -0.0024 0.0000 0.0003 0.0010 -0.0008 0.0094 -0.0010 -0.0226 0.0007 -0.0122 0.0001 54. (1.98466) BD ( 1) C 43 - H 44 ( 60.03%) 0.7748* C 43 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) -0.0001 0.4766 -0.0018 -0.0006 0.0953 0.0118 0.0006 -0.3248 -0.0084 -0.0019 0.8106 -0.0034 0.0056 -0.0050 0.0023 0.0091 -0.0017 -0.0193 0.0001 -0.0034 -0.0006 0.0178 0.0046 ( 39.97%) 0.6322* H 44 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0005 -0.0025 0.0053 -0.0152 55. (1.98312) BD ( 1) C 43 - H 45 ( 59.93%) 0.7742* C 43 s( 23.35%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0001 -0.4832 0.0013 0.0006 0.7598 -0.0049 -0.0026 0.2988 0.0039 -0.0021 0.3144 0.0119 0.0001 -0.0166 -0.0004 -0.0178 -0.0012 -0.0091 0.0019 -0.0152 -0.0005 0.0057 0.0024 ( 40.07%) 0.6330* H 45 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0012 -0.0006 -0.0112 -0.0025 -0.0023 56. (1.98394) BD ( 1) C 43 - H 46 ( 60.68%) 0.7789* C 43 s( 23.68%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 0.4866 -0.0031 -0.0004 -0.0608 0.0077 -0.0005 0.8681 0.0036 -0.0027 0.0690 -0.0106 -0.0014 -0.0008 -0.0016 -0.0013 0.0018 0.0013 0.0010 -0.0262 -0.0012 -0.0143 -0.0008 ( 39.32%) 0.6271* H 46 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0005 0.0003 0.0025 -0.0117 -0.0021 57. (1.98716) BD ( 1) C 47 - H 48 ( 60.09%) 0.7751* C 47 s( 23.34%)p 3.28( 76.58%)d 0.00( 0.09%) -0.0001 0.4831 -0.0014 -0.0005 0.6907 0.0065 -0.0002 -0.2590 0.0122 -0.0018 -0.4705 -0.0004 -0.0010 -0.0067 -0.0036 -0.0215 -0.0017 0.0030 0.0035 0.0184 -0.0006 0.0006 -0.0017 ( 39.91%) 0.6318* H 48 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0002 -0.0117 0.0040 0.0086 58. (1.98486) BD ( 1) C 47 - H 49 ( 59.85%) 0.7736* C 47 s( 22.88%)p 3.37( 77.02%)d 0.00( 0.10%) -0.0001 0.4783 -0.0007 -0.0005 -0.7221 -0.0075 0.0002 -0.2352 0.0119 -0.0019 -0.4396 -0.0014 -0.0015 0.0059 0.0033 0.0210 0.0016 0.0024 0.0029 0.0217 -0.0019 -0.0033 -0.0001 ( 40.15%) 0.6336* H 49 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0002 0.0114 0.0033 0.0063 59. (1.98689) BD ( 1) C 47 - H 50 ( 59.75%) 0.7730* C 47 s( 23.04%)p 3.34( 76.87%)d 0.00( 0.09%) 0.0000 0.4800 -0.0009 -0.0007 0.0072 -0.0003 -0.0012 -0.4508 0.0153 -0.0017 0.7517 0.0070 0.0000 -0.0002 0.0003 0.0008 -0.0003 -0.0194 -0.0041 -0.0023 -0.0022 0.0222 -0.0002 ( 40.25%) 0.6344* H 50 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0005 -0.0001 0.0087 -0.0130 60. (1.95667) BD ( 1) C 51 - H 52 ( 60.98%) 0.7809* C 51 s( 21.52%)p 3.64( 78.39%)d 0.00( 0.08%) 0.0002 -0.4637 0.0164 0.0008 0.5524 -0.0164 0.0000 -0.4556 -0.0029 0.0007 0.5204 -0.0133 -0.0004 0.0148 0.0014 -0.0195 -0.0041 0.0128 0.0008 -0.0059 -0.0017 -0.0001 -0.0001 ( 39.02%) 0.6246* H 52 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0005 -0.0015 -0.0092 0.0059 -0.0078 61. (1.96952) BD ( 1) C 51 - C 53 ( 50.96%) 0.7139* C 51 s( 25.67%)p 2.89( 74.29%)d 0.00( 0.04%) 0.0002 0.5066 0.0081 0.0000 0.7556 0.0027 0.0026 -0.0656 0.0123 -0.0007 -0.4089 -0.0152 -0.0007 -0.0047 0.0007 -0.0132 0.0022 0.0027 0.0025 0.0133 -0.0005 -0.0031 -0.0017 ( 49.04%) 0.7003* C 53 s( 30.17%)p 2.31( 69.76%)d 0.00( 0.06%) 0.0006 0.5493 0.0050 0.0016 -0.7267 -0.0017 -0.0003 0.0629 -0.0096 -0.0001 0.4068 -0.0022 -0.0042 -0.0015 -0.0007 -0.0189 0.0000 0.0004 0.0008 0.0157 0.0003 -0.0035 -0.0001 62. (1.97110) BD ( 1) C 51 - C 57 ( 50.76%) 0.7125* C 51 s( 25.51%)p 2.92( 74.46%)d 0.00( 0.03%) 0.0002 0.5050 0.0091 0.0001 0.0968 -0.0095 -0.0001 0.4427 0.0212 0.0007 0.7340 -0.0024 0.0020 0.0010 0.0020 0.0031 -0.0010 0.0120 -0.0032 -0.0047 0.0001 0.0125 -0.0006 ( 49.24%) 0.7017* C 57 s( 30.75%)p 2.25( 69.18%)d 0.00( 0.07%) 0.0006 0.5545 0.0054 0.0016 -0.0802 0.0010 -0.0009 -0.4474 -0.0108 0.0030 -0.6965 0.0034 0.0014 0.0022 0.0000 0.0022 0.0004 0.0210 -0.0012 -0.0080 0.0015 0.0141 -0.0006 63. (1.98745) BD ( 1) C 53 - H 54 ( 59.46%) 0.7711* C 53 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0000 0.4788 -0.0026 -0.0006 0.5905 -0.0108 0.0042 -0.4395 -0.0007 -0.0018 0.4772 0.0126 0.0010 -0.0141 -0.0031 0.0201 0.0010 -0.0171 0.0006 0.0005 0.0027 0.0028 -0.0026 ( 40.54%) 0.6367* H 54 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0006 -0.0104 0.0081 -0.0080 64. (1.98520) BD ( 1) C 53 - H 55 ( 59.63%) 0.7722* C 53 s( 22.65%)p 3.41( 77.27%)d 0.00( 0.09%) -0.0001 0.4759 0.0016 -0.0005 0.3371 -0.0084 0.0021 0.7953 0.0078 0.0023 -0.1623 0.0073 -0.0008 0.0125 0.0042 -0.0003 -0.0012 -0.0061 -0.0018 -0.0221 0.0012 -0.0139 -0.0001 ( 40.37%) 0.6354* H 55 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0004 -0.0063 -0.0140 0.0031 65. (1.98649) BD ( 1) C 53 - H 56 ( 60.66%) 0.7789* C 53 s( 24.21%)p 3.13( 75.70%)d 0.00( 0.09%) 0.0001 -0.4920 0.0027 0.0003 0.0901 0.0175 0.0011 0.4114 0.0043 -0.0023 0.7611 -0.0017 -0.0049 -0.0046 0.0008 -0.0075 0.0001 -0.0220 -0.0004 0.0043 0.0019 -0.0177 -0.0021 ( 39.34%) 0.6272* H 56 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0007 -0.0003 -0.0011 -0.0051 -0.0109 66. (1.98737) BD ( 1) C 57 - H 58 ( 59.97%) 0.7744* C 57 s( 23.26%)p 3.29( 76.65%)d 0.00( 0.09%) 0.0001 -0.4823 0.0014 0.0005 0.7646 0.0081 0.0006 -0.0835 0.0087 -0.0009 -0.4180 0.0077 -0.0013 0.0016 0.0016 0.0173 0.0040 0.0015 -0.0018 -0.0219 0.0006 0.0092 -0.0019 ( 40.03%) 0.6327* H 58 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 -0.0133 0.0012 0.0066 67. (1.98569) BD ( 1) C 57 - H 59 ( 59.66%) 0.7724* C 57 s( 22.78%)p 3.39( 77.13%)d 0.00( 0.09%) -0.0001 0.4773 -0.0002 -0.0004 0.2942 0.0032 0.0001 0.8089 -0.0018 0.0006 -0.1740 -0.0139 0.0009 0.0152 0.0011 -0.0059 0.0009 -0.0156 0.0023 -0.0163 -0.0021 -0.0102 -0.0030 ( 40.34%) 0.6351* H 59 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0003 -0.0054 -0.0142 0.0034 68. (1.98790) BD ( 1) C 57 - H 60 ( 59.49%) 0.7713* C 57 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 0.4812 -0.0028 -0.0006 0.5668 0.0018 0.0011 -0.3707 -0.0112 0.0011 0.5555 -0.0132 0.0014 -0.0165 0.0004 0.0179 0.0033 -0.0157 -0.0004 0.0049 0.0013 -0.0027 0.0031 ( 40.51%) 0.6364* H 60 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 -0.0098 0.0064 -0.0105 69. (1.95585) BD ( 1) P 61 - C 62 ( 37.63%) 0.6135* P 61 s( 19.28%)p 4.14( 79.86%)d 0.04( 0.86%) 0.0000 0.0003 0.4381 0.0302 0.0004 0.0000 -0.0002 -0.7807 -0.0271 -0.0055 0.0004 -0.0002 -0.2484 -0.0117 -0.0022 0.0000 -0.0001 -0.3539 -0.0341 -0.0047 -0.0001 0.0399 0.0027 0.0625 0.0062 0.0106 -0.0021 0.0496 -0.0001 -0.0214 -0.0032 ( 62.37%) 0.7897* C 62 s( 27.62%)p 2.61( 72.23%)d 0.01( 0.15%) 0.0000 0.5251 -0.0219 -0.0015 0.7172 -0.0389 -0.0010 0.2096 -0.0103 0.0006 0.4023 -0.0237 -0.0007 0.0124 0.0016 0.0285 -0.0022 0.0101 -0.0004 0.0185 0.0023 -0.0092 0.0042 70. (1.95558) BD ( 1) P 61 - C 91 ( 39.22%) 0.6263* P 61 s( 21.04%)p 3.72( 78.29%)d 0.03( 0.67%) 0.0000 0.0004 0.4575 0.0335 -0.0003 0.0000 0.0000 -0.2189 0.0203 0.0010 0.0007 0.0000 0.3805 0.0037 0.0008 -0.0002 0.0002 0.7663 0.0508 0.0063 -0.0002 -0.0185 -0.0012 -0.0311 -0.0037 0.0468 0.0031 -0.0183 -0.0042 0.0528 0.0035 ( 60.78%) 0.7796* C 91 s( 26.63%)p 2.75( 73.23%)d 0.01( 0.15%) 0.0001 0.5158 -0.0162 -0.0016 0.2547 -0.0093 -0.0007 -0.4033 0.0208 0.0007 -0.7091 0.0380 0.0009 -0.0024 -0.0045 -0.0171 0.0031 0.0253 0.0005 -0.0050 0.0015 0.0215 0.0017 71. (1.96738) BD ( 1) C 62 - C 63 ( 50.06%) 0.7075* C 62 s( 36.04%)p 1.77( 63.86%)d 0.00( 0.09%) 0.0000 0.6002 0.0148 0.0008 -0.4976 -0.0035 -0.0015 0.5905 0.0114 -0.0001 -0.2052 -0.0088 -0.0002 -0.0092 -0.0117 0.0205 0.0000 -0.0004 -0.0057 0.0039 -0.0017 -0.0158 -0.0024 ( 49.94%) 0.7067* C 63 s( 35.12%)p 1.85( 64.83%)d 0.00( 0.06%) 0.0000 0.5925 0.0113 -0.0006 0.5309 0.0119 0.0012 -0.5579 0.0119 -0.0019 0.2341 -0.0006 0.0003 -0.0116 -0.0099 0.0096 -0.0009 -0.0041 -0.0054 -0.0068 0.0036 -0.0120 0.0015 72. (1.96758) BD ( 1) C 62 - C 70 ( 50.02%) 0.7072* C 62 s( 36.11%)p 1.77( 63.80%)d 0.00( 0.09%) -0.0001 0.6007 0.0158 0.0006 -0.1393 0.0029 -0.0015 -0.7751 -0.0118 -0.0006 -0.1330 -0.0047 -0.0010 0.0098 0.0042 0.0147 -0.0029 0.0076 0.0037 -0.0068 -0.0110 -0.0163 -0.0032 ( 49.98%) 0.7070* C 70 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5951 0.0112 -0.0005 0.2010 0.0147 0.0001 0.7595 -0.0048 0.0022 0.1665 -0.0001 0.0002 0.0017 0.0079 0.0054 -0.0040 0.0041 0.0041 -0.0143 -0.0062 -0.0130 0.0009 73. (1.65715) BD ( 2) C 62 - C 70 ( 54.20%) 0.7362* C 62 s( 0.02%)p99.99( 99.97%)d 1.02( 0.02%) 0.0001 -0.0096 -0.0084 0.0000 -0.4653 -0.0077 -0.0012 -0.0754 -0.0010 -0.0002 0.8815 0.0212 0.0013 0.0037 0.0037 0.0017 -0.0034 -0.0056 -0.0063 -0.0012 0.0023 0.0031 -0.0062 ( 45.80%) 0.6767* C 70 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0013 -0.0043 -0.0002 -0.4647 -0.0078 0.0002 -0.0692 -0.0072 -0.0005 0.8824 0.0152 0.0004 -0.0058 -0.0032 -0.0042 0.0007 0.0131 0.0060 0.0025 0.0002 0.0002 0.0006 74. (1.96619) BD ( 1) C 63 - C 64 ( 50.39%) 0.7098* C 63 s( 33.17%)p 2.01( 66.76%)d 0.00( 0.08%) -0.0002 0.5759 0.0048 0.0012 -0.7029 -0.0084 -0.0016 -0.2083 0.0099 0.0004 -0.3605 -0.0070 -0.0004 0.0103 0.0035 0.0168 0.0032 0.0061 0.0007 0.0057 0.0110 -0.0121 0.0043 ( 49.61%) 0.7044* C 64 s( 36.76%)p 1.72( 63.16%)d 0.00( 0.08%) 0.0001 0.6063 0.0047 -0.0008 0.6770 -0.0053 0.0004 0.2227 0.0186 -0.0013 0.3511 -0.0024 0.0001 0.0026 0.0049 0.0207 0.0014 0.0029 0.0014 0.0099 0.0070 -0.0126 0.0033 75. (1.64740) BD ( 2) C 63 - C 64 ( 48.25%) 0.6946* C 63 s( 0.01%)p99.99( 99.96%)d 2.87( 0.03%) -0.0001 -0.0094 -0.0048 -0.0004 -0.4471 -0.0032 0.0001 -0.0613 0.0030 0.0004 0.8921 0.0045 -0.0004 0.0072 0.0005 -0.0073 -0.0037 -0.0100 -0.0010 0.0048 0.0020 -0.0068 -0.0054 ( 51.75%) 0.7194* C 64 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0020 -0.0023 -0.0004 -0.4418 -0.0017 -0.0028 -0.0720 0.0000 0.0005 0.8940 -0.0007 0.0059 0.0001 0.0004 0.0103 0.0015 -0.0038 -0.0006 -0.0069 -0.0012 0.0119 0.0014 76. (1.96565) BD ( 1) C 63 - C 71 ( 50.57%) 0.7111* C 63 s( 31.64%)p 2.16( 68.32%)d 0.00( 0.04%) 0.0001 0.5624 -0.0106 -0.0004 0.1529 -0.0014 0.0004 0.8001 -0.0267 -0.0004 0.1377 -0.0072 0.0001 -0.0024 0.0053 0.0067 -0.0054 0.0027 0.0023 -0.0089 -0.0074 -0.0098 0.0002 ( 49.43%) 0.7031* C 71 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.07%) 0.0003 0.5244 0.0027 0.0008 -0.1571 0.0052 -0.0005 -0.8244 0.0049 0.0002 -0.1414 -0.0032 -0.0008 0.0077 0.0021 0.0016 -0.0002 0.0071 0.0011 -0.0212 -0.0030 -0.0119 0.0010 77. (1.97662) BD ( 1) C 64 - H 65 ( 60.25%) 0.7762* C 64 s( 27.31%)p 2.66( 72.64%)d 0.00( 0.05%) 0.0004 -0.5222 0.0211 0.0004 0.5514 0.0013 -0.0044 -0.6096 0.0151 0.0038 0.2246 0.0012 -0.0020 0.0150 0.0072 -0.0085 0.0014 0.0051 0.0038 0.0032 -0.0006 0.0112 -0.0007 ( 39.75%) 0.6305* H 65 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0014 -0.0094 0.0111 -0.0036 78. (1.97658) BD ( 1) C 64 - C 66 ( 50.23%) 0.7087* C 64 s( 35.79%)p 1.79( 64.13%)d 0.00( 0.08%) 0.0001 0.5979 0.0195 0.0012 -0.2033 -0.0405 0.0006 -0.7559 0.0030 -0.0012 -0.1627 -0.0208 0.0000 0.0003 0.0062 0.0083 -0.0042 0.0047 0.0034 -0.0183 -0.0056 -0.0176 0.0014 ( 49.77%) 0.7055* C 66 s( 36.14%)p 1.76( 63.78%)d 0.00( 0.08%) 0.0001 0.6011 0.0120 0.0003 0.1362 0.0353 0.0018 0.7726 -0.0203 -0.0005 0.1428 0.0162 0.0009 0.0101 0.0024 0.0107 -0.0055 0.0094 0.0012 -0.0136 -0.0065 -0.0153 0.0012 79. (1.97923) BD ( 1) C 66 - H 67 ( 60.15%) 0.7755* C 66 s( 27.55%)p 2.63( 72.40%)d 0.00( 0.05%) 0.0004 -0.5244 0.0209 0.0005 0.7301 0.0126 -0.0059 0.2076 0.0038 -0.0017 0.3842 0.0068 -0.0032 -0.0072 -0.0031 -0.0160 -0.0013 -0.0044 -0.0007 -0.0114 -0.0054 0.0066 -0.0024 ( 39.85%) 0.6313* H 67 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0013 -0.0135 -0.0039 -0.0070 80. (1.97668) BD ( 1) C 66 - C 68 ( 49.73%) 0.7052* C 66 s( 36.17%)p 1.76( 63.75%)d 0.00( 0.08%) 0.0001 0.6013 0.0121 0.0003 0.4995 0.0201 0.0014 -0.5916 0.0359 0.0014 0.1898 0.0139 0.0008 -0.0157 -0.0070 0.0155 -0.0035 -0.0049 -0.0038 0.0018 -0.0010 -0.0145 0.0016 ( 50.27%) 0.7090* C 68 s( 35.93%)p 1.78( 63.99%)d 0.00( 0.08%) 0.0001 0.5991 0.0196 0.0012 -0.5378 -0.0331 -0.0003 0.5470 -0.0239 0.0013 -0.2222 -0.0193 0.0003 -0.0149 -0.0079 0.0113 -0.0017 -0.0030 -0.0048 -0.0093 0.0029 -0.0169 0.0018 81. (1.66216) BD ( 2) C 66 - C 68 ( 48.92%) 0.6995* C 66 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0002 -0.0001 -0.4437 -0.0011 -0.0037 -0.0875 0.0001 -0.0007 0.8917 0.0027 0.0073 0.0010 0.0009 0.0090 0.0028 -0.0042 -0.0031 -0.0058 -0.0025 0.0097 0.0028 ( 51.08%) 0.7147* C 68 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 0.0006 -0.0008 -0.0001 -0.4508 0.0007 -0.0033 -0.0827 -0.0007 -0.0009 0.8886 -0.0008 0.0055 -0.0062 -0.0015 -0.0016 -0.0030 0.0120 0.0040 0.0013 0.0025 0.0015 -0.0026 82. (1.97651) BD ( 1) C 68 - H 69 ( 60.14%) 0.7755* C 68 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) 0.0005 -0.5209 0.0218 0.0004 0.1809 0.0086 -0.0021 0.8163 -0.0132 -0.0054 0.1681 0.0035 -0.0017 -0.0054 -0.0041 -0.0048 0.0036 -0.0060 -0.0025 0.0151 0.0059 0.0121 -0.0003 ( 39.86%) 0.6313* H 69 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0014 -0.0028 -0.0143 -0.0028 83. (1.96582) BD ( 1) C 68 - C 70 ( 49.61%) 0.7043* C 68 s( 36.76%)p 1.72( 63.16%)d 0.00( 0.08%) 0.0002 0.6062 0.0052 -0.0007 0.6883 0.0042 -0.0005 0.1592 -0.0180 0.0013 0.3636 -0.0014 -0.0004 0.0080 0.0034 0.0206 0.0015 0.0067 0.0005 0.0062 0.0077 -0.0122 0.0038 ( 50.39%) 0.7099* C 70 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.08%) -0.0002 0.5739 0.0059 0.0010 -0.7006 -0.0042 -0.0011 -0.1808 -0.0112 -0.0011 -0.3822 -0.0054 -0.0007 0.0007 0.0075 0.0204 0.0017 0.0019 0.0025 0.0102 0.0088 -0.0103 0.0046 84. (1.96619) BD ( 1) C 70 - C 81 ( 50.47%) 0.7104* C 70 s( 31.56%)p 2.17( 68.40%)d 0.00( 0.04%) 0.0001 0.5617 -0.0114 -0.0004 0.5018 -0.0147 -0.0002 -0.6201 0.0218 0.0009 0.2166 -0.0050 0.0005 -0.0069 -0.0084 0.0068 -0.0025 -0.0011 -0.0049 -0.0074 0.0008 -0.0105 0.0014 ( 49.53%) 0.7038* C 81 s( 27.48%)p 2.64( 72.45%)d 0.00( 0.07%) 0.0003 0.5242 0.0017 0.0007 -0.5113 0.0030 -0.0002 0.6472 -0.0002 -0.0005 -0.2102 0.0012 -0.0001 -0.0206 -0.0024 0.0060 -0.0009 -0.0086 -0.0020 -0.0056 0.0007 -0.0098 0.0009 85. (1.95666) BD ( 1) C 71 - H 72 ( 61.19%) 0.7823* C 71 s( 21.35%)p 3.68( 78.57%)d 0.00( 0.08%) -0.0002 0.4618 -0.0169 -0.0008 0.8416 -0.0145 -0.0004 0.0877 0.0094 -0.0001 0.2634 -0.0097 -0.0002 0.0003 -0.0013 0.0134 0.0023 -0.0004 -0.0011 0.0225 0.0026 -0.0107 -0.0019 ( 38.81%) 0.6230* H 72 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0003 0.0011 -0.0129 0.0001 -0.0035 86. (1.96793) BD ( 1) C 71 - C 73 ( 51.00%) 0.7141* C 71 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) 0.0002 0.5050 0.0078 0.0000 -0.5051 0.0060 -0.0026 0.3098 0.0097 0.0006 0.6270 0.0133 0.0014 -0.0069 -0.0008 -0.0156 -0.0004 0.0068 -0.0030 0.0056 -0.0013 0.0060 -0.0019 ( 49.00%) 0.7000* C 73 s( 30.13%)p 2.32( 69.80%)d 0.00( 0.06%) 0.0006 0.5489 0.0053 0.0015 0.4830 -0.0023 0.0016 -0.2948 -0.0086 -0.0004 -0.6146 0.0034 0.0039 -0.0084 -0.0004 -0.0178 -0.0007 0.0124 -0.0004 0.0030 0.0007 0.0077 0.0001 87. (1.97178) BD ( 1) C 71 - C 77 ( 50.82%) 0.7129* C 71 s( 25.65%)p 2.90( 74.31%)d 0.00( 0.03%) 0.0002 0.5064 0.0100 0.0001 -0.1008 0.0178 -0.0003 0.4646 0.0098 0.0005 -0.7188 -0.0051 -0.0018 -0.0009 -0.0002 0.0047 0.0006 -0.0131 0.0036 -0.0034 -0.0011 0.0112 -0.0008 ( 49.18%) 0.7013* C 77 s( 30.72%)p 2.25( 69.21%)d 0.00( 0.07%) 0.0006 0.5542 0.0057 0.0016 0.0745 -0.0066 0.0016 -0.4611 -0.0076 0.0021 0.6883 -0.0017 -0.0020 -0.0004 -0.0012 0.0024 0.0001 -0.0210 0.0011 -0.0078 0.0008 0.0144 -0.0008 88. (1.98735) BD ( 1) C 73 - H 74 ( 59.54%) 0.7716* C 73 s( 22.91%)p 3.36( 77.00%)d 0.00( 0.09%) 0.0000 -0.4786 0.0025 0.0007 0.8494 -0.0037 0.0046 0.0632 0.0058 -0.0006 0.2104 0.0147 -0.0005 -0.0067 0.0011 -0.0181 0.0022 -0.0021 0.0009 -0.0203 -0.0038 0.0103 0.0022 ( 40.46%) 0.6361* H 74 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0006 -0.0153 -0.0013 -0.0033 89. (1.98497) BD ( 1) C 73 - H 75 ( 59.78%) 0.7732* C 73 s( 22.72%)p 3.40( 77.19%)d 0.00( 0.09%) -0.0001 0.4767 0.0006 -0.0004 0.1683 0.0085 -0.0004 0.8490 0.0028 0.0030 0.1501 -0.0113 0.0010 0.0148 -0.0023 0.0016 0.0010 0.0027 0.0031 -0.0200 -0.0033 -0.0151 -0.0001 ( 40.22%) 0.6342* H 75 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0004 -0.0027 -0.0151 -0.0034 90. (1.98648) BD ( 1) C 73 - H 76 ( 60.60%) 0.7784* C 73 s( 24.19%)p 3.13( 75.72%)d 0.00( 0.09%) -0.0001 0.4919 -0.0022 -0.0003 0.1249 0.0115 0.0004 -0.4324 -0.0127 0.0016 0.7445 -0.0065 -0.0051 -0.0065 0.0019 0.0075 0.0010 -0.0231 -0.0011 -0.0067 0.0000 0.0149 0.0020 ( 39.40%) 0.6277* H 76 s( 99.99%)p 0.00( 0.01%) 0.9999 -0.0007 0.0003 -0.0019 0.0052 -0.0108 91. (1.98782) BD ( 1) C 77 - H 78 ( 60.02%) 0.7747* C 77 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0001 -0.4823 0.0011 0.0005 -0.5078 -0.0052 -0.0008 0.3027 0.0121 -0.0006 0.6456 -0.0060 0.0013 0.0139 -0.0019 0.0197 0.0030 -0.0157 -0.0001 -0.0050 -0.0006 -0.0028 -0.0039 ( 39.98%) 0.6323* H 78 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 0.0094 -0.0061 -0.0110 92. (1.98500) BD ( 1) C 77 - H 79 ( 59.76%) 0.7730* C 77 s( 22.84%)p 3.37( 77.07%)d 0.00( 0.09%) -0.0001 0.4779 -0.0011 -0.0004 0.2322 0.0012 0.0000 0.8333 -0.0011 0.0004 0.1489 0.0154 -0.0011 0.0132 0.0005 0.0046 -0.0016 0.0156 -0.0030 -0.0183 -0.0028 -0.0105 -0.0030 ( 40.24%) 0.6343* H 79 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0003 -0.0040 -0.0143 -0.0024 93. (1.98765) BD ( 1) C 77 - H 80 ( 59.53%) 0.7716* C 77 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 -0.4810 0.0025 0.0006 0.8255 0.0032 0.0010 -0.0065 0.0094 -0.0016 0.2930 -0.0142 0.0013 -0.0033 0.0022 -0.0111 -0.0042 -0.0025 0.0009 -0.0236 -0.0014 0.0136 -0.0009 ( 40.47%) 0.6361* H 80 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 -0.0144 0.0003 -0.0058 94. (1.96164) BD ( 1) C 81 - H 82 ( 61.48%) 0.7841* C 81 s( 21.59%)p 3.63( 78.33%)d 0.00( 0.08%) -0.0002 0.4643 -0.0157 -0.0007 0.6535 -0.0057 -0.0014 0.3069 -0.0180 0.0008 0.5115 -0.0046 -0.0004 0.0142 0.0022 0.0205 0.0024 0.0115 0.0016 0.0081 -0.0001 -0.0002 -0.0001 ( 38.52%) 0.6206* H 82 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0013 -0.0091 -0.0073 -0.0079 95. (1.97202) BD ( 1) C 81 - C 83 ( 50.81%) 0.7128* C 81 s( 25.55%)p 2.91( 74.42%)d 0.00( 0.04%) 0.0002 0.5053 0.0095 -0.0001 -0.4268 0.0128 -0.0016 -0.6009 -0.0052 -0.0019 0.4478 0.0145 0.0013 0.0121 -0.0021 -0.0095 -0.0008 -0.0105 0.0027 -0.0024 -0.0002 -0.0018 -0.0014 ( 49.19%) 0.7014* C 83 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) 0.0006 0.5512 0.0058 0.0016 0.3894 -0.0089 -0.0004 0.5871 0.0047 -0.0013 -0.4461 -0.0014 0.0031 0.0138 0.0002 -0.0115 0.0004 -0.0178 0.0009 -0.0064 0.0002 -0.0014 -0.0003 96. (1.96880) BD ( 1) C 81 - C 87 ( 51.00%) 0.7141* C 81 s( 25.38%)p 2.94( 74.59%)d 0.00( 0.03%) 0.0002 0.5037 0.0085 0.0001 0.3578 0.0192 0.0003 -0.3532 -0.0050 -0.0005 -0.7019 0.0028 -0.0029 -0.0046 0.0002 -0.0091 0.0026 0.0101 -0.0025 0.0000 -0.0024 0.0106 -0.0007 ( 49.00%) 0.7000* C 87 s( 30.31%)p 2.30( 69.61%)d 0.00( 0.07%) 0.0006 0.5506 0.0053 0.0017 -0.3471 -0.0023 0.0030 0.3395 0.0063 -0.0001 0.6785 -0.0042 -0.0012 -0.0093 0.0010 -0.0169 0.0012 0.0148 -0.0004 0.0001 0.0003 0.0124 -0.0002 97. (1.98645) BD ( 1) C 83 - H 84 ( 59.99%) 0.7745* C 83 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 0.4883 -0.0017 -0.0005 -0.3750 0.0018 -0.0019 0.3330 0.0138 -0.0021 0.7133 -0.0010 0.0017 -0.0116 0.0007 -0.0123 -0.0043 0.0215 -0.0014 0.0001 -0.0002 0.0131 0.0015 ( 40.01%) 0.6325* H 84 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0001 0.0063 -0.0059 -0.0123 98. (1.98524) BD ( 1) C 83 - H 85 ( 59.80%) 0.7733* C 83 s( 22.65%)p 3.41( 77.26%)d 0.00( 0.09%) -0.0001 0.4759 -0.0004 -0.0004 0.5637 0.0114 -0.0005 -0.6218 0.0048 -0.0008 0.2609 -0.0068 0.0004 -0.0241 -0.0016 0.0098 0.0009 -0.0068 -0.0024 0.0037 -0.0030 -0.0120 -0.0001 ( 40.20%) 0.6340* H 85 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0003 -0.0093 0.0114 -0.0047 99. (1.98811) BD ( 1) C 83 - H 86 ( 59.69%) 0.7726* C 83 s( 23.08%)p 3.33( 76.83%)d 0.00( 0.09%) 0.0000 -0.4804 0.0022 0.0006 0.6235 -0.0050 0.0008 0.3955 -0.0099 0.0016 0.4721 0.0124 -0.0005 -0.0115 -0.0038 -0.0222 -0.0006 -0.0132 -0.0008 -0.0083 -0.0006 -0.0018 0.0022 ( 40.31%) 0.6349* H 86 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0006 -0.0116 -0.0076 -0.0078 100. (1.98726) BD ( 1) C 87 - H 88 ( 59.81%) 0.7734* C 87 s( 23.11%)p 3.32( 76.80%)d 0.00( 0.09%) 0.0000 -0.4807 0.0031 0.0006 0.6077 0.0113 -0.0003 0.3508 -0.0040 0.0013 0.5247 -0.0118 0.0019 -0.0141 -0.0013 -0.0216 -0.0017 -0.0081 -0.0028 -0.0116 0.0011 0.0047 -0.0033 ( 40.19%) 0.6339* H 88 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0005 -0.0108 -0.0058 -0.0102 101. (1.98510) BD ( 1) C 87 - H 89 ( 59.73%) 0.7728* C 87 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) -0.0001 0.4764 0.0001 -0.0005 0.5573 -0.0015 0.0007 -0.6424 0.0009 -0.0009 0.2205 0.0142 -0.0008 -0.0204 -0.0031 0.0127 -0.0015 -0.0147 0.0018 -0.0028 -0.0006 -0.0087 -0.0031 ( 40.27%) 0.6346* H 89 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0004 -0.0099 0.0114 -0.0033 102. (1.98081) BD ( 1) C 87 - H 90 ( 60.17%) 0.7757* C 87 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 0.4882 -0.0007 -0.0005 0.4455 -0.0043 -0.0014 0.5897 0.0136 -0.0010 -0.4628 0.0072 -0.0026 0.0199 -0.0001 -0.0084 -0.0033 -0.0176 -0.0021 -0.0070 -0.0002 -0.0071 0.0019 ( 39.83%) 0.6311* H 90 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0004 0.0000 -0.0084 -0.0106 0.0088 103. (1.96806) BD ( 1) C 91 - C 92 ( 50.15%) 0.7082* C 91 s( 36.66%)p 1.73( 63.25%)d 0.00( 0.09%) 0.0000 0.6053 0.0130 0.0008 0.2941 0.0101 -0.0002 0.7267 0.0083 0.0009 0.1335 0.0044 0.0012 0.0097 0.0062 -0.0103 0.0051 0.0158 0.0019 -0.0158 -0.0069 0.0010 -0.0079 ( 49.85%) 0.7060* C 92 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5945 0.0119 -0.0005 -0.2459 0.0152 -0.0007 -0.7401 -0.0001 -0.0017 -0.1930 -0.0091 -0.0001 0.0141 0.0002 -0.0048 0.0081 0.0050 0.0037 -0.0112 -0.0060 -0.0071 -0.0048 104. (1.65481) BD ( 2) C 91 - C 92 ( 54.88%) 0.7408* C 91 s( 0.02%)p99.99( 99.97%)d 1.11( 0.02%) 0.0001 0.0094 0.0083 -0.0001 0.7561 0.0163 0.0015 -0.4082 -0.0039 -0.0003 0.5109 0.0137 0.0010 0.0039 0.0054 -0.0030 0.0049 0.0037 0.0026 0.0043 0.0036 -0.0035 0.0058 ( 45.12%) 0.6717* C 92 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 0.0021 0.0001 0.7415 0.0150 0.0001 -0.3888 -0.0117 -0.0003 0.5461 0.0100 0.0002 -0.0047 -0.0045 -0.0032 -0.0014 -0.0072 -0.0030 -0.0122 -0.0042 0.0041 -0.0007 105. (1.96811) BD ( 1) C 91 - C 99 ( 50.15%) 0.7082* C 91 s( 36.45%)p 1.74( 63.46%)d 0.00( 0.09%) 0.0000 -0.6036 -0.0127 -0.0006 0.5255 0.0020 0.0010 0.3764 0.0090 -0.0004 -0.4653 -0.0102 -0.0013 -0.0113 -0.0053 0.0220 0.0064 -0.0063 0.0098 0.0005 -0.0042 -0.0087 0.0010 ( 49.85%) 0.7060* C 99 s( 35.18%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0000 -0.5930 -0.0103 0.0005 -0.5200 -0.0029 -0.0012 -0.3287 0.0160 -0.0012 0.5186 0.0044 0.0009 -0.0134 -0.0005 0.0146 0.0044 0.0050 0.0080 0.0024 -0.0072 0.0005 -0.0026 106. (1.96481) BD ( 1) C 92 - C 93 ( 50.38%) 0.7098* C 92 s( 32.87%)p 2.04( 67.05%)d 0.00( 0.08%) -0.0002 0.5733 0.0054 0.0010 -0.2877 0.0025 -0.0004 0.3832 0.0104 0.0015 0.6639 0.0048 0.0011 0.0002 -0.0093 -0.0201 0.0025 0.0126 0.0065 -0.0020 0.0007 0.0096 0.0054 ( 49.62%) 0.7044* C 93 s( 36.66%)p 1.73( 63.27%)d 0.00( 0.08%) 0.0002 0.6054 0.0043 -0.0007 0.3075 0.0099 -0.0008 -0.3736 0.0140 -0.0011 -0.6311 -0.0025 0.0004 0.0013 -0.0070 -0.0157 0.0001 0.0184 0.0037 -0.0085 0.0022 0.0066 0.0048 107. (1.96569) BD ( 1) C 92 - C 100 ( 50.77%) 0.7125* C 92 s( 31.71%)p 2.15( 68.25%)d 0.00( 0.04%) 0.0001 0.5630 -0.0123 -0.0003 0.5530 -0.0163 -0.0006 0.3912 -0.0182 -0.0009 -0.4721 0.0130 -0.0002 0.0118 0.0013 -0.0092 -0.0021 -0.0011 -0.0081 -0.0038 0.0060 -0.0029 0.0003 ( 49.23%) 0.7016* C 100 s( 27.29%)p 2.66( 72.63%)d 0.00( 0.07%) 0.0003 0.5224 0.0023 0.0007 -0.5817 0.0047 0.0002 -0.4220 -0.0042 0.0008 0.4580 -0.0046 0.0007 0.0152 0.0001 -0.0168 -0.0010 -0.0128 -0.0027 0.0049 0.0021 -0.0022 -0.0003 108. (1.97602) BD ( 1) C 93 - H 94 ( 60.19%) 0.7758* C 93 s( 27.20%)p 2.67( 72.75%)d 0.00( 0.05%) -0.0005 0.5211 -0.0213 -0.0005 0.2748 -0.0109 -0.0013 0.7900 -0.0087 -0.0053 0.1659 0.0083 -0.0021 0.0126 0.0017 -0.0022 0.0058 0.0069 0.0010 -0.0137 -0.0040 -0.0081 -0.0043 ( 39.81%) 0.6309* H 94 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0014 -0.0052 -0.0135 -0.0024 109. (1.97673) BD ( 1) C 93 - C 95 ( 50.22%) 0.7086* C 93 s( 36.01%)p 1.77( 63.91%)d 0.00( 0.08%) 0.0001 0.5998 0.0200 0.0013 -0.5485 -0.0067 -0.0008 -0.3078 0.0322 -0.0012 0.4914 0.0309 0.0001 0.0185 -0.0001 -0.0188 -0.0028 -0.0041 -0.0072 -0.0022 0.0064 -0.0033 0.0017 ( 49.78%) 0.7056* C 95 s( 36.15%)p 1.76( 63.77%)d 0.00( 0.08%) 0.0001 0.6011 0.0122 0.0003 0.5405 -0.0056 0.0001 0.3669 -0.0388 -0.0017 -0.4572 -0.0189 -0.0013 0.0116 0.0018 -0.0237 0.0000 -0.0025 -0.0074 0.0028 0.0046 0.0039 -0.0008 110. (1.65940) BD ( 2) C 93 - C 95 ( 51.04%) 0.7144* C 93 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 -0.0006 -0.0013 0.0000 -0.7266 0.0003 -0.0041 0.3741 0.0005 0.0024 -0.5760 0.0000 -0.0036 0.0063 -0.0001 0.0038 -0.0005 0.0071 0.0027 0.0099 0.0040 -0.0007 -0.0037 ( 48.96%) 0.6997* C 95 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0012 -0.0012 -0.0001 -0.7327 -0.0021 -0.0062 0.3692 0.0011 0.0032 -0.5714 -0.0020 -0.0046 0.0039 0.0004 0.0036 0.0008 -0.0040 -0.0024 -0.0064 -0.0032 0.0122 0.0037 111. (1.97912) BD ( 1) C 95 - H 96 ( 60.17%) 0.7757* C 95 s( 27.61%)p 2.62( 72.34%)d 0.00( 0.05%) -0.0004 0.5250 -0.0211 -0.0004 -0.3072 -0.0052 0.0024 0.4267 0.0074 -0.0035 0.6684 0.0118 -0.0055 -0.0047 -0.0050 -0.0126 0.0003 0.0152 0.0031 -0.0034 0.0012 0.0088 0.0031 ( 39.83%) 0.6311* H 96 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0013 0.0057 -0.0079 -0.0123 112. (1.97657) BD ( 1) C 95 - C 97 ( 49.75%) 0.7054* C 95 s( 36.11%)p 1.77( 63.81%)d 0.00( 0.08%) 0.0001 0.6008 0.0122 0.0002 -0.2746 0.0282 0.0012 -0.7382 0.0068 -0.0001 -0.1261 -0.0328 -0.0017 0.0117 0.0018 -0.0056 0.0066 0.0141 -0.0015 -0.0177 -0.0030 -0.0067 -0.0047 ( 50.25%) 0.7088* C 97 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) 0.0001 0.5989 0.0196 0.0012 0.2218 -0.0226 0.0009 0.7470 0.0101 0.0010 0.1754 0.0382 -0.0004 0.0180 0.0003 -0.0085 0.0074 0.0046 0.0024 -0.0150 -0.0047 -0.0092 -0.0042 113. (1.97595) BD ( 1) C 97 - H 98 ( 60.23%) 0.7761* C 97 s( 27.27%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0005 -0.5218 0.0210 0.0004 0.5650 -0.0055 -0.0038 0.3722 -0.0147 -0.0018 -0.5183 -0.0010 0.0042 -0.0123 -0.0016 0.0162 0.0023 0.0065 0.0065 -0.0018 -0.0046 -0.0001 -0.0006 ( 39.77%) 0.6306* H 98 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0014 -0.0100 -0.0069 0.0086 114. (1.96459) BD ( 1) C 97 - C 99 ( 49.59%) 0.7042* C 97 s( 36.68%)p 1.72( 63.24%)d 0.00( 0.08%) 0.0002 0.6056 0.0045 -0.0008 0.2716 -0.0097 0.0008 -0.4222 -0.0141 0.0011 -0.6165 0.0059 -0.0004 0.0007 -0.0069 -0.0200 0.0010 0.0142 0.0048 -0.0045 0.0013 0.0089 0.0040 ( 50.41%) 0.7100* C 99 s( 33.01%)p 2.03( 66.91%)d 0.00( 0.08%) -0.0002 0.5745 0.0050 0.0011 -0.2767 -0.0065 -0.0011 0.4191 -0.0043 0.0004 0.6455 0.0107 0.0012 -0.0004 -0.0088 -0.0136 -0.0007 0.0181 0.0052 -0.0098 0.0038 0.0047 0.0069 115. (1.65247) BD ( 2) C 97 - C 99 ( 51.53%) 0.7179* C 97 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0039 0.0025 0.0003 0.7462 0.0012 0.0049 -0.3511 -0.0005 -0.0014 0.5653 -0.0012 0.0036 -0.0049 -0.0007 -0.0056 -0.0006 0.0043 0.0005 0.0060 0.0013 -0.0140 -0.0019 ( 48.47%) 0.6962* C 99 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0056 0.0035 0.0004 0.7602 0.0061 -0.0002 -0.3492 0.0003 0.0006 0.5476 0.0017 -0.0003 0.0120 0.0027 0.0047 0.0030 0.0040 0.0001 0.0043 -0.0004 0.0082 0.0056 116. (1.96576) BD ( 1) C 99 - C 110 ( 50.53%) 0.7109* C 99 s( 31.75%)p 2.15( 68.22%)d 0.00( 0.03%) 0.0001 0.5633 -0.0102 -0.0006 -0.2730 0.0138 0.0006 -0.7701 0.0227 0.0000 -0.1182 0.0025 -0.0003 0.0113 0.0016 -0.0069 0.0070 0.0015 0.0007 -0.0065 -0.0051 -0.0033 -0.0059 ( 49.47%) 0.7033* C 110 s( 27.36%)p 2.65( 72.56%)d 0.00( 0.07%) 0.0003 0.5231 0.0024 0.0009 0.2870 0.0043 0.0002 0.7950 -0.0057 -0.0001 0.1056 -0.0008 0.0005 0.0152 0.0007 0.0024 0.0031 0.0047 0.0006 -0.0176 -0.0022 -0.0128 -0.0007 117. (1.96169) BD ( 1) C 100 - H 101 ( 61.51%) 0.7843* C 100 s( 21.93%)p 3.56( 77.99%)d 0.00( 0.08%) 0.0002 -0.4681 0.0147 0.0008 -0.2750 -0.0024 0.0011 0.5174 -0.0164 -0.0003 0.6604 -0.0078 -0.0007 0.0078 -0.0002 0.0094 0.0005 -0.0221 -0.0020 0.0086 0.0022 -0.0078 -0.0003 ( 38.49%) 0.6204* H 101 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0009 0.0032 -0.0094 -0.0101 118. (1.96969) BD ( 1) C 100 - C 102 ( 50.64%) 0.7116* C 100 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.04%) 0.0002 0.5028 0.0083 0.0000 -0.3395 0.0036 -0.0016 0.7150 0.0018 0.0022 -0.3458 -0.0235 -0.0006 -0.0126 0.0019 0.0049 -0.0007 -0.0093 0.0012 -0.0075 0.0024 -0.0063 -0.0022 ( 49.36%) 0.7026* C 102 s( 30.26%)p 2.30( 69.67%)d 0.00( 0.07%) 0.0006 0.5501 0.0046 0.0017 0.3147 -0.0068 -0.0011 -0.6963 -0.0010 0.0014 0.3357 0.0071 -0.0037 -0.0139 0.0000 0.0071 -0.0002 -0.0167 0.0008 -0.0115 -0.0005 -0.0057 -0.0003 119. (1.96885) BD ( 1) C 100 - C 106 ( 51.03%) 0.7144* C 100 s( 25.47%)p 2.92( 74.48%)d 0.00( 0.04%) 0.0002 0.5046 0.0079 0.0001 0.6854 0.0174 0.0013 0.2038 -0.0094 0.0002 0.4827 -0.0110 0.0020 0.0061 0.0013 0.0164 -0.0004 0.0056 -0.0011 0.0089 -0.0027 0.0027 0.0020 ( 48.97%) 0.6998* C 106 s( 30.00%)p 2.33( 69.94%)d 0.00( 0.06%) 0.0006 0.5477 0.0049 0.0016 -0.6709 -0.0026 0.0008 -0.1965 -0.0028 -0.0014 -0.4590 0.0046 -0.0023 0.0070 0.0006 0.0180 0.0009 0.0042 0.0009 0.0143 -0.0008 -0.0012 -0.0001 120. (1.98658) BD ( 1) C 102 - H 103 ( 59.86%) 0.7737* C 102 s( 23.93%)p 3.18( 75.97%)d 0.00( 0.10%) 0.0000 -0.4892 0.0012 0.0004 0.6914 0.0032 0.0010 0.1691 0.0122 -0.0026 0.5029 -0.0006 0.0021 -0.0131 0.0011 -0.0196 -0.0041 -0.0106 0.0020 -0.0175 0.0010 -0.0005 0.0007 ( 40.14%) 0.6336* H 103 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0002 -0.0113 -0.0033 -0.0083 121. (1.98454) BD ( 1) C 102 - H 104 ( 59.74%) 0.7729* C 102 s( 22.88%)p 3.37( 77.03%)d 0.00( 0.09%) -0.0001 0.4784 0.0007 -0.0005 0.5982 0.0101 -0.0007 0.4092 -0.0073 0.0011 -0.4948 0.0038 -0.0006 0.0161 0.0014 -0.0212 -0.0008 -0.0086 -0.0032 0.0113 -0.0013 -0.0015 0.0002 ( 40.26%) 0.6345* H 104 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0003 -0.0097 -0.0069 0.0084 122. (1.98749) BD ( 1) C 102 - H 105 ( 59.57%) 0.7718* C 102 s( 22.89%)p 3.37( 77.02%)d 0.00( 0.09%) 0.0000 0.4784 -0.0029 -0.0007 -0.2527 0.0058 -0.0006 0.5637 -0.0118 0.0017 0.6232 0.0094 -0.0001 -0.0057 -0.0028 -0.0111 -0.0009 0.0236 0.0025 -0.0059 -0.0017 0.0126 -0.0015 ( 40.43%) 0.6358* H 105 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0005 0.0051 -0.0105 -0.0107 123. (1.98403) BD ( 1) C 106 - H 107 ( 59.65%) 0.7723* C 106 s( 22.93%)p 3.36( 76.97%)d 0.00( 0.09%) -0.0001 0.4789 -0.0004 -0.0004 0.5907 -0.0081 -0.0016 0.4367 -0.0003 -0.0028 -0.4794 -0.0132 0.0008 0.0170 0.0007 -0.0193 -0.0021 -0.0150 -0.0009 0.0038 0.0001 0.0028 -0.0023 ( 40.35%) 0.6352* H 107 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0006 -0.0098 -0.0059 0.0054 124. (1.98520) BD ( 1) C 106 - H 108 ( 60.76%) 0.7795* C 106 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 0.4888 -0.0017 -0.0003 0.3891 -0.0090 -0.0005 -0.7120 -0.0112 0.0020 0.3188 -0.0053 -0.0018 -0.0179 -0.0021 0.0076 -0.0005 -0.0141 -0.0015 -0.0145 -0.0001 -0.0096 -0.0003 ( 39.24%) 0.6264* H 108 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0003 -0.0072 0.0100 -0.0046 125. (1.98776) BD ( 1) C 106 - H 109 ( 59.47%) 0.7712* C 106 s( 23.13%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0000 0.4809 -0.0013 -0.0007 -0.2202 -0.0161 0.0001 0.5123 0.0007 0.0036 0.6757 -0.0068 0.0043 -0.0106 0.0012 -0.0152 0.0023 0.0203 0.0031 -0.0073 -0.0004 0.0075 0.0031 ( 40.53%) 0.6366* H 109 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0005 0.0035 -0.0095 -0.0135 126. (1.96014) BD ( 1) C 110 - H 111 ( 61.33%) 0.7831* C 110 s( 22.05%)p 3.53( 77.87%)d 0.00( 0.08%) 0.0002 -0.4693 0.0143 0.0008 -0.4633 0.0098 0.0002 0.3903 0.0034 -0.0008 0.6414 -0.0147 -0.0007 0.0106 0.0002 0.0209 0.0029 -0.0127 0.0005 -0.0044 -0.0005 -0.0084 -0.0008 ( 38.67%) 0.6219* H 111 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0010 -0.0011 0.0076 -0.0047 -0.0099 127. (1.96814) BD ( 1) C 110 - C 112 ( 51.08%) 0.7147* C 110 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.04%) 0.0002 0.5029 0.0063 0.0000 -0.8317 -0.0048 -0.0029 0.0006 -0.0084 0.0004 -0.2338 -0.0124 -0.0002 -0.0027 -0.0001 0.0082 -0.0022 -0.0015 -0.0028 0.0170 -0.0012 -0.0077 -0.0008 ( 48.92%) 0.6994* C 112 s( 30.01%)p 2.33( 69.93%)d 0.00( 0.06%) 0.0006 0.5478 0.0047 0.0015 0.8055 0.0002 -0.0005 -0.0020 0.0077 0.0004 0.2246 -0.0036 -0.0041 0.0012 -0.0006 0.0121 -0.0003 0.0012 -0.0008 0.0188 0.0009 -0.0095 -0.0003 128. (1.97071) BD ( 1) C 110 - C 116 ( 50.89%) 0.7134* C 110 s( 25.30%)p 2.95( 74.66%)d 0.00( 0.03%) 0.0002 0.5029 0.0090 0.0000 0.1008 0.0105 0.0001 -0.4632 -0.0164 -0.0005 0.7222 -0.0044 0.0025 -0.0024 0.0025 0.0030 -0.0005 -0.0121 0.0032 -0.0046 0.0004 0.0121 -0.0008 ( 49.11%) 0.7008* C 116 s( 30.44%)p 2.28( 69.49%)d 0.00( 0.07%) 0.0006 0.5517 0.0036 0.0017 -0.0991 0.0019 0.0019 0.4666 0.0080 -0.0021 -0.6836 0.0020 0.0007 -0.0034 0.0002 0.0059 -0.0008 -0.0212 0.0008 -0.0080 0.0010 0.0125 0.0000 129. (1.98687) BD ( 1) C 112 - H 113 ( 59.59%) 0.7720* C 112 s( 22.80%)p 3.38( 77.11%)d 0.00( 0.09%) 0.0000 0.4775 -0.0021 -0.0006 -0.4985 0.0130 -0.0037 0.3572 0.0016 0.0012 0.6282 0.0106 0.0021 -0.0088 -0.0027 -0.0189 -0.0029 0.0173 -0.0001 -0.0010 0.0026 0.0128 -0.0019 ( 40.41%) 0.6357* H 113 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 0.0006 0.0092 -0.0066 -0.0107 130. (1.98454) BD ( 1) C 112 - H 114 ( 59.73%) 0.7729* C 112 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) -0.0001 0.4770 0.0010 -0.0005 -0.2905 0.0121 -0.0022 -0.8190 -0.0068 -0.0020 -0.1274 0.0051 -0.0002 0.0087 0.0051 -0.0004 0.0014 0.0060 0.0007 -0.0239 0.0007 -0.0133 -0.0008 ( 40.27%) 0.6346* H 114 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0004 0.0062 0.0143 0.0029 131. (1.98698) BD ( 1) C 112 - H 115 ( 60.70%) 0.7791* C 112 s( 24.39%)p 3.10( 75.52%)d 0.00( 0.09%) 0.0000 0.4939 -0.0023 -0.0003 -0.1301 0.0180 0.0023 0.4478 0.0055 -0.0022 -0.7331 -0.0028 0.0040 -0.0017 -0.0015 0.0033 0.0014 -0.0238 -0.0003 -0.0063 -0.0015 0.0163 0.0019 ( 39.30%) 0.6269* H 115 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0007 0.0003 0.0021 -0.0054 0.0105 132. (1.98713) BD ( 1) C 116 - H 117 ( 60.21%) 0.7760* C 116 s( 23.74%)p 3.21( 76.17%)d 0.00( 0.09%) -0.0001 0.4872 -0.0004 -0.0006 0.8231 0.0051 -0.0004 0.0228 0.0105 0.0002 0.2889 -0.0075 0.0030 0.0034 -0.0002 0.0095 0.0045 0.0046 -0.0018 0.0241 0.0011 -0.0135 0.0007 ( 39.79%) 0.6308* H 117 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0002 -0.0155 0.0007 -0.0037 133. (1.98492) BD ( 1) C 116 - H 118 ( 59.75%) 0.7730* C 116 s( 22.69%)p 3.40( 77.22%)d 0.00( 0.09%) 0.0001 -0.4763 0.0006 0.0004 0.2025 0.0048 0.0004 0.8399 -0.0023 0.0008 0.1600 0.0145 -0.0009 -0.0123 -0.0002 -0.0040 0.0011 -0.0159 0.0025 0.0189 0.0029 0.0106 0.0030 ( 40.25%) 0.6344* H 118 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0003 -0.0037 -0.0144 -0.0022 134. (1.98779) BD ( 1) C 116 - H 119 ( 59.62%) 0.7721* C 116 s( 23.08%)p 3.33( 76.83%)d 0.00( 0.09%) 0.0000 0.4804 -0.0016 -0.0006 -0.5202 -0.0058 -0.0002 0.2742 0.0113 -0.0013 0.6498 -0.0119 0.0014 -0.0117 0.0005 -0.0215 -0.0026 0.0148 -0.0002 0.0059 0.0010 0.0032 0.0041 ( 40.38%) 0.6355* H 119 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0018 0.0006 0.0093 -0.0043 -0.0125 135. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 136. (1.99878) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 137. (1.99983) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 138. (1.99987) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 139. (1.99985) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 140. (1.99874) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 141. (1.99883) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 142. (1.99895) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 143. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 144. (1.99896) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 145. (1.99882) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 146. (1.99908) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 147. (1.99925) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 148. (1.99927) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 149. (1.99909) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 150. (1.99926) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 151. (1.99928) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 152. (1.99871) CR ( 1) C 32 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 153. (1.99881) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 154. (1.99896) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 155. (1.99906) CR ( 1) C 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 156. (1.99896) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 157. (1.99884) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 158. (1.99909) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 159. (1.99924) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 160. (1.99926) CR ( 1) C 47 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 161. (1.99909) CR ( 1) C 51 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (1.99925) CR ( 1) C 53 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 163. (1.99926) CR ( 1) C 57 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164. (2.00000) CR ( 1) P 61 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 165. (1.99849) CR ( 2) P 61 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166. (1.99980) CR ( 3) P 61 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167. (1.99980) CR ( 4) P 61 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 168. (1.99979) CR ( 5) P 61 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 169. (1.99870) CR ( 1) C 62 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 170. (1.99882) CR ( 1) C 63 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 171. (1.99895) CR ( 1) C 64 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 172. (1.99906) CR ( 1) C 66 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 173. (1.99896) CR ( 1) C 68 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 174. (1.99884) CR ( 1) C 70 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 175. (1.99908) CR ( 1) C 71 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 176. (1.99925) CR ( 1) C 73 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 177. (1.99926) CR ( 1) C 77 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 178. (1.99910) CR ( 1) C 81 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 179. (1.99926) CR ( 1) C 83 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180. (1.99927) CR ( 1) C 87 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 181. (1.99867) CR ( 1) C 91 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 182. (1.99882) CR ( 1) C 92 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 183. (1.99896) CR ( 1) C 93 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 184. (1.99905) CR ( 1) C 95 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 185. (1.99896) CR ( 1) C 97 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 186. (1.99882) CR ( 1) C 99 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 187. (1.99910) CR ( 1) C 100 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 188. (1.99925) CR ( 1) C 102 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 189. (1.99926) CR ( 1) C 106 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0005 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 190. (1.99909) CR ( 1) C 110 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 191. (1.99925) CR ( 1) C 112 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 192. (1.99926) CR ( 1) C 116 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 193. (1.91868) LP ( 1)Sn 1 s( 86.38%)p 0.16( 13.62%) 0.9294 -0.0046 0.0147 -0.0067 -0.1372 0.0100 -0.3416 0.0166 194. (0.40270) LP*( 2)Sn 1 s( 5.07%)p18.74( 94.93%) 0.2230 0.0306 -0.7649 -0.0184 0.4616 0.0110 0.3872 -0.0293 195. (1.87935) LP ( 1) P 2 s( 53.59%)p 0.86( 46.34%)d 0.00( 0.07%) 0.0000 0.0001 0.7320 -0.0086 0.0003 0.0000 -0.0003 -0.2679 -0.0007 0.0019 0.0002 0.0001 0.5801 -0.0195 0.0012 0.0000 0.0000 0.2336 0.0102 -0.0030 -0.0003 0.0170 -0.0042 0.0109 -0.0025 -0.0039 0.0048 0.0132 -0.0052 -0.0005 -0.0014 196. (1.60054) LP ( 1) P 61 s( 59.15%)p 0.69( 40.71%)d 0.00( 0.14%) 0.0000 -0.0011 0.7689 -0.0169 -0.0001 0.0000 0.0002 0.5638 -0.0018 -0.0078 0.0004 0.0004 0.0020 0.0062 0.0038 -0.0001 0.0002 -0.2985 -0.0047 0.0029 0.0000 -0.0144 0.0028 -0.0277 0.0065 0.0017 -0.0070 0.0117 -0.0060 -0.0102 0.0018 197. (0.00298) RY*( 1)Sn 1 s( 0.01%)p99.99( 99.99%) -0.0013 0.0121 -0.0219 0.8586 0.0214 0.2450 -0.0011 0.4492 198. (0.00227) RY*( 2)Sn 1 s( 1.07%)p92.16( 98.93%) -0.0180 0.1020 -0.0010 -0.4940 -0.0019 0.6144 0.0075 0.6064 199. (0.00091) RY*( 3)Sn 1 s( 3.97%)p24.17( 96.03%) -0.0022 0.1993 0.0131 0.1345 -0.0385 0.7182 -0.0059 -0.6517 200. (0.00037) RY*( 4)Sn 1 s( 94.81%)p 0.05( 5.19%) -0.0085 0.9737 0.0064 0.0139 -0.0103 -0.2147 -0.0354 0.0651 201. (0.00659) RY*( 1) P 2 s( 12.47%)p 1.81( 22.59%)d 5.21( 64.95%) 0.0000 0.0000 -0.0140 0.3527 -0.0065 0.0002 0.0000 -0.0456 -0.3803 0.1403 -0.0116 0.0000 0.0135 -0.2324 -0.0180 0.0060 0.0000 -0.0280 0.0277 0.0570 0.0080 -0.1189 0.0315 -0.0869 0.0104 -0.2668 -0.0261 -0.2221 -0.0267 0.7105 0.0052 202. (0.00444) RY*( 2) P 2 s( 0.65%)p99.02( 64.41%)d53.72( 34.94%) 0.0000 0.0000 -0.0013 0.0805 -0.0054 0.0002 0.0000 0.0170 -0.0906 0.0479 -0.0113 0.0000 -0.0018 0.7751 -0.0462 0.0036 0.0000 0.0654 -0.0226 -0.1595 0.0065 0.4748 0.0360 -0.1731 -0.0610 0.0332 -0.0270 0.0958 0.0513 0.2721 0.0362 203. (0.00370) RY*( 3) P 2 s( 0.04%)p99.99( 64.70%)d99.99( 35.26%) 0.0000 0.0000 0.0118 0.0147 0.0026 -0.0001 0.0000 -0.0426 -0.5045 0.1691 0.0024 0.0000 -0.0351 -0.0558 0.0233 -0.0098 0.0000 0.0404 -0.5905 -0.0819 0.0005 -0.0395 0.0404 -0.4505 -0.0635 -0.0366 0.0238 0.0053 -0.0228 -0.3737 0.0180 204. (0.00240) RY*( 4) P 2 s( 15.81%)p 2.27( 35.83%)d 3.06( 48.35%) 0.0000 0.0000 -0.0202 0.3970 0.0116 0.0000 0.0000 -0.0104 -0.3498 0.1528 -0.0018 0.0000 0.0277 0.0942 -0.0407 0.0077 0.0000 -0.0529 0.4435 0.0394 0.0092 -0.0724 0.0215 0.1799 0.0289 -0.2744 0.0246 0.4941 -0.0445 -0.3499 0.0153 205. (0.00212) RY*( 5) P 2 s( 2.90%)p14.02( 40.74%)d19.40( 56.36%) 0.0000 0.0000 -0.0125 0.1700 -0.0018 -0.0002 0.0000 -0.0612 0.4243 0.0277 -0.0043 0.0000 -0.0482 -0.3000 0.2315 0.0014 0.0000 0.0446 -0.0887 -0.2587 0.0066 0.0912 0.0171 -0.3762 -0.0902 -0.0691 0.1000 0.5918 0.0104 0.2004 0.0008 206. (0.00170) RY*( 6) P 2 s( 6.75%)p 8.16( 55.09%)d 5.65( 38.16%) 0.0000 0.0000 -0.0055 0.2597 0.0037 0.0003 0.0000 -0.0494 0.4179 0.0375 -0.0015 0.0000 0.0203 0.3756 -0.1996 -0.0039 0.0000 0.0026 -0.3762 0.2224 -0.0081 -0.4894 0.0289 0.0296 0.0883 -0.3628 -0.0232 0.0041 0.0059 -0.0179 0.0013 207. (0.00084) RY*( 7) P 2 s( 0.50%)p72.24( 36.41%)d99.99( 63.08%) 0.0000 0.0000 0.0009 0.0707 0.0067 -0.0004 0.0000 0.0360 -0.1085 0.1853 0.0200 0.0000 -0.0125 -0.0662 0.0932 0.0038 0.0000 0.0339 -0.4764 0.2737 0.0077 0.1626 -0.0478 0.5855 0.0573 0.3109 0.0622 0.3490 0.0132 0.1807 -0.0291 208. (0.00063) RY*( 8) P 2 s( 13.62%)p 1.91( 25.96%)d 4.44( 60.42%) 0.0000 0.0000 -0.0021 0.3681 0.0270 0.0005 0.0000 -0.0017 0.1297 -0.3444 -0.0243 0.0000 -0.0001 -0.1681 0.1587 0.0093 0.0000 -0.0213 -0.1497 0.2164 0.0199 0.5801 0.0585 0.0832 -0.0140 -0.3551 -0.1361 -0.2394 -0.0809 -0.2205 -0.0091 209. (0.00038) RY*( 9) P 2 s( 4.38%)p14.08( 61.68%)d 7.75( 33.93%) 0.0000 0.0000 -0.0012 0.2092 -0.0051 0.0001 0.0000 -0.0094 0.0549 -0.0585 -0.0018 0.0000 -0.0065 -0.1361 -0.6278 -0.0087 0.0000 0.0127 0.0926 0.4344 0.0065 0.1604 -0.2025 -0.3478 0.1013 0.3404 0.1293 0.0776 0.0443 -0.0118 0.0245 210. (0.00032) RY*(10) P 2 s( 40.55%)p 0.53( 21.54%)d 0.93( 37.91%) 0.0000 0.0000 0.0015 0.6357 0.0367 0.0012 0.0000 -0.0184 0.0376 -0.1541 -0.0216 0.0000 0.0079 0.0411 0.0838 0.0249 0.0000 0.0082 -0.0291 -0.4230 -0.0120 -0.1895 -0.0670 0.1007 -0.0675 0.4989 0.0145 -0.2289 0.1007 -0.1108 -0.0091 211. (0.00026) RY*(11) P 2 s( 1.57%)p41.35( 64.75%)d21.51( 33.69%) 0.0000 0.0000 -0.0004 0.1156 -0.0480 -0.0005 0.0000 -0.0009 0.1559 0.5337 0.0339 0.0000 0.0106 0.0451 0.4601 0.0473 0.0000 0.0042 0.1597 0.3090 0.0080 0.0551 0.0774 -0.1988 0.3362 0.1407 -0.0090 -0.2041 0.2960 -0.1089 0.1197 212. (0.00020) RY*(12) P 2 s( 0.63%)p99.99( 79.12%)d32.07( 20.24%) 0.0000 0.0000 0.0053 -0.0331 0.0720 0.0002 0.0000 -0.0069 -0.2200 -0.6255 -0.0302 0.0000 0.0004 0.1739 0.4367 0.0369 0.0000 0.0131 0.0336 0.3564 0.0089 -0.2521 -0.0706 -0.2006 0.1645 0.1376 0.0092 0.1898 0.0181 0.1061 0.0010 213. (0.00012) RY*(13) P 2 s( 0.78%)p 3.37( 2.62%)d99.99( 96.60%) 0.0000 0.0000 0.0008 -0.0441 0.0764 -0.0001 0.0000 0.0043 -0.0338 -0.0466 0.0041 0.0000 -0.0021 0.0203 0.0585 -0.0016 0.0000 -0.0154 -0.0442 -0.1294 0.0085 0.0676 -0.5564 0.0903 0.1009 -0.2619 0.6719 -0.1005 0.2851 -0.0163 0.1478 214. (0.00004) RY*(14) P 2 s( 0.87%)p15.94( 13.93%)d97.46( 85.20%) 215. (0.00003) RY*(15) P 2 s( 0.86%)p11.97( 10.27%)d99.99( 88.88%) 216. (0.00002) RY*(16) P 2 s( 5.05%)p 1.44( 7.29%)d17.35( 87.66%) 217. (0.00001) RY*(17) P 2 s( 91.96%)p 0.01( 1.23%)d 0.07( 6.81%) 218. (0.00001) RY*(18) P 2 s( 0.01%)p99.99( 1.42%)d99.99( 98.56%) 219. (0.00000) RY*(19) P 2 s( 0.09%)p99.99( 98.75%)d13.46( 1.17%) 220. (0.00000) RY*(20) P 2 s( 0.07%)p99.99( 98.94%)d13.57( 0.99%) 221. (0.00000) RY*(21) P 2 s( 0.17%)p99.99( 94.83%)d29.88( 5.01%) 222. (0.00000) RY*(22) P 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 223. (0.00742) RY*( 1) C 3 s( 2.11%)p45.04( 94.84%)d 1.45( 3.05%) 0.0000 0.0329 0.1412 -0.0069 -0.0396 -0.6737 0.0048 0.0002 -0.2225 0.0212 0.0295 0.6647 -0.0197 0.0195 -0.0054 0.0775 0.0486 -0.0133 -0.0140 0.0122 -0.1340 0.0002 -0.0571 224. (0.00314) RY*( 2) C 3 s( 0.55%)p99.99( 92.92%)d11.90( 6.53%) 0.0000 0.0053 0.0738 0.0033 0.0012 -0.1275 0.0030 -0.0288 0.9431 0.0100 0.0030 0.1501 0.0104 0.1450 -0.0307 0.0954 0.0178 -0.1376 0.0094 0.0073 0.0081 -0.1184 -0.0283 225. (0.00250) RY*( 3) C 3 s( 37.05%)p 1.21( 44.68%)d 0.49( 18.27%) 0.0000 0.0013 0.6085 -0.0172 -0.0259 0.5334 0.0261 -0.0021 -0.0971 0.0348 0.0052 0.3857 -0.0375 0.0957 0.0929 0.2016 -0.1174 -0.0144 -0.1120 -0.1117 0.1019 -0.2564 0.0954 226. (0.00183) RY*( 4) C 3 s( 38.12%)p 1.37( 52.06%)d 0.26( 9.82%) 0.0000 -0.0053 0.6168 -0.0275 -0.0080 -0.4495 0.0573 -0.0050 -0.0249 -0.0063 0.0316 -0.5600 0.0016 -0.0075 0.0560 0.0320 -0.1107 -0.0168 -0.0534 -0.2239 0.1615 -0.0310 -0.0373 227. (0.00065) RY*( 5) C 3 s( 15.25%)p 0.19( 2.90%)d 5.37( 81.84%) 0.0000 -0.0245 0.3896 -0.0122 0.0037 0.0837 0.1112 0.0016 0.0086 -0.0299 -0.0059 -0.0392 -0.0844 0.1187 -0.0708 -0.3840 0.1972 -0.0718 0.0670 0.6982 -0.2077 0.2058 -0.1744 228. (0.00055) RY*( 6) C 3 s( 0.01%)p 1.00( 0.26%)d99.99( 99.73%) 0.0000 0.0072 0.0023 -0.0013 0.0040 -0.0165 0.0192 0.0020 0.0300 0.0077 0.0065 -0.0254 -0.0185 0.4993 0.3527 0.1306 -0.0321 0.6497 0.4058 -0.0013 -0.0693 0.1180 0.0009 229. (0.00047) RY*( 7) C 3 s( 3.46%)p 2.06( 7.13%)d25.83( 89.41%) 0.0000 -0.0260 0.1768 -0.0516 -0.0046 0.0756 -0.0819 0.0078 0.1339 0.0287 0.0004 0.1933 0.0517 -0.2962 -0.1859 -0.6160 0.0591 0.2521 0.2750 -0.4376 0.0323 0.2215 0.0894 230. (0.00042) RY*( 8) C 3 s( 0.91%)p 5.08( 4.61%)d99.99( 94.48%) 0.0000 0.0171 0.0906 0.0238 -0.0013 0.1035 0.0547 -0.0011 0.0241 -0.1255 0.0026 0.0409 -0.1202 0.0261 -0.1277 0.3995 -0.0426 -0.2422 0.0867 -0.1555 -0.0430 0.8207 0.0263 231. (0.00030) RY*( 9) C 3 s( 0.55%)p28.20( 15.45%)d99.99( 84.00%) 0.0000 0.0153 0.0709 0.0151 -0.0019 -0.0126 0.0558 0.0139 0.1124 0.3655 0.0038 -0.0118 -0.0682 -0.5794 -0.2043 0.3517 -0.1205 0.4733 -0.0184 0.3104 0.0392 0.0446 -0.0127 232. (0.00019) RY*(10) C 3 s( 0.08%)p99.99( 42.68%)d99.99( 57.23%) 0.0000 0.0071 0.0215 -0.0176 -0.0069 -0.0079 0.0794 0.0119 -0.0533 -0.6428 0.0034 -0.0051 0.0646 -0.0170 -0.5306 0.1665 -0.1178 0.0775 0.3986 0.0859 0.0781 -0.2595 -0.0577 233. (0.00010) RY*(11) C 3 s( 0.80%)p13.10( 10.54%)d99.99( 88.66%) 234. (0.00007) RY*(12) C 3 s( 0.34%)p19.58( 6.70%)d99.99( 92.96%) 235. (0.00006) RY*(13) C 3 s( 0.55%)p50.73( 27.90%)d99.99( 71.55%) 236. (0.00005) RY*(14) C 3 s( 0.21%)p99.99( 25.73%)d99.99( 74.06%) 237. (0.00004) RY*(15) C 3 s( 5.21%)p13.91( 72.51%)d 4.27( 22.28%) 238. (0.00001) RY*(16) C 3 s( 0.02%)p99.99( 88.49%)d99.99( 11.49%) 239. (0.00001) RY*(17) C 3 s( 94.29%)p 0.05( 4.64%)d 0.01( 1.07%) 240. (0.00001) RY*(18) C 3 s( 0.66%)p 9.27( 6.12%)d99.99( 93.22%) 241. (0.00765) RY*( 1) C 4 s( 1.75%)p51.87( 91.02%)d 4.11( 7.22%) 0.0000 -0.0083 0.1322 0.0021 0.0134 0.5413 -0.0253 -0.0252 -0.6875 -0.0028 -0.0062 -0.3777 0.0201 -0.0159 -0.1630 -0.0783 0.0966 0.0123 0.1566 -0.0530 -0.0378 -0.0158 -0.0273 242. (0.00477) RY*( 2) C 4 s( 0.01%)p99.99( 97.28%)d99.99( 2.70%) 0.0000 0.0062 0.0063 -0.0054 0.0049 -0.8091 -0.0075 0.0051 -0.4494 -0.0156 -0.0025 -0.3391 0.0311 -0.0508 -0.0534 0.0427 -0.0326 0.0013 0.0057 0.0500 0.1048 -0.0614 -0.0379 243. (0.00409) RY*( 3) C 4 s( 4.62%)p19.45( 89.93%)d 1.18( 5.45%) 0.0000 -0.0054 0.2149 0.0051 -0.0069 0.0466 0.0306 0.0034 0.5124 -0.0004 0.0078 -0.7957 -0.0208 -0.0402 0.0110 0.0125 0.1135 0.0368 -0.1122 -0.0051 -0.0860 -0.0885 -0.1024 244. (0.00156) RY*( 4) C 4 s( 86.38%)p 0.09( 7.77%)d 0.07( 5.85%) 0.0000 -0.0053 0.9294 -0.0077 -0.0047 -0.0628 0.0678 0.0167 -0.0242 -0.1185 0.0030 0.2314 -0.0256 -0.1402 0.0711 -0.0568 -0.0140 0.0155 -0.0481 -0.0693 0.1180 -0.0538 0.0786 245. (0.00056) RY*( 5) C 4 s( 1.40%)p 9.45( 13.22%)d61.04( 85.38%) 0.0000 0.0021 0.1182 0.0007 -0.0039 -0.0387 0.1493 0.0003 0.1530 0.2590 0.0039 -0.0496 -0.1242 0.3425 -0.4611 -0.0426 -0.1990 -0.4636 0.4249 0.0438 0.2391 0.1479 0.0783 246. (0.00048) RY*( 6) C 4 s( 0.51%)p15.01( 7.69%)d99.99( 91.80%) 0.0000 -0.0053 0.0701 -0.0135 -0.0057 -0.0467 -0.1734 0.0039 0.0327 -0.0150 -0.0076 0.1016 0.1815 0.3104 0.1706 -0.2257 0.2715 -0.0585 0.3638 0.3797 -0.1624 -0.5474 -0.2487 247. (0.00044) RY*( 7) C 4 s( 0.70%)p15.42( 10.74%)d99.99( 88.56%) 0.0000 0.0004 -0.0502 0.0667 -0.0025 0.1021 0.1916 -0.0035 -0.0069 0.0448 -0.0023 -0.0468 -0.2367 0.2244 0.2083 0.2277 -0.3031 0.4648 0.1466 -0.0987 0.5216 -0.3328 -0.1341 248. (0.00029) RY*( 8) C 4 s( 0.30%)p59.78( 17.76%)d99.99( 81.94%) 0.0000 -0.0043 0.0460 -0.0289 0.0094 -0.0859 -0.2613 0.0092 0.0365 -0.2524 -0.0009 0.0494 0.1852 0.5552 -0.3017 -0.0646 0.1506 0.2123 -0.1397 -0.5505 -0.0165 0.0710 -0.1427 249. (0.00023) RY*( 9) C 4 s( 0.65%)p 7.36( 4.81%)d99.99( 94.53%) 0.0000 0.0195 0.0737 0.0268 0.0095 0.0192 -0.1314 -0.0006 0.0179 -0.0910 -0.0145 0.0605 0.1340 -0.1300 -0.1504 0.8544 -0.0393 -0.1270 0.2195 -0.0850 -0.2514 -0.1501 -0.1303 250. (0.00013) RY*(10) C 4 s( 0.16%)p49.46( 7.98%)d99.99( 91.86%) 0.0000 0.0015 0.0337 -0.0217 -0.0035 0.1071 -0.0343 0.0061 -0.1261 0.2225 -0.0068 0.0359 0.0175 0.2011 0.0182 0.1544 -0.0127 -0.4293 -0.6855 0.1330 0.2211 -0.1847 -0.3147 251. (0.00013) RY*(11) C 4 s( 2.06%)p 2.08( 4.29%)d45.45( 93.65%) 0.0000 0.0146 0.0762 0.1208 -0.0079 0.0362 -0.1034 -0.0084 0.0483 -0.1286 0.0077 0.0561 0.0932 -0.0406 -0.4506 0.0271 -0.1004 0.4085 -0.0990 0.6093 0.0908 0.2796 -0.2944 252. (0.00010) RY*(12) C 4 s( 3.20%)p 1.64( 5.25%)d28.63( 91.55%) 0.0000 0.0142 0.1493 -0.0974 0.0032 -0.0251 0.1432 0.0070 -0.1145 0.0899 0.0077 -0.0701 -0.0718 0.5029 0.4696 0.2129 -0.0413 0.0682 0.0278 0.1911 -0.3081 0.5067 -0.0359 253. (0.00007) RY*(13) C 4 s( 1.13%)p12.27( 13.88%)d75.17( 84.99%) 254. (0.00003) RY*(14) C 4 s( 0.39%)p99.99( 62.97%)d92.77( 36.63%) 255. (0.00004) RY*(15) C 4 s( 1.12%)p58.61( 65.59%)d29.76( 33.29%) 256. (0.00001) RY*(16) C 4 s( 0.14%)p99.99( 99.28%)d 4.33( 0.59%) 257. (0.00001) RY*(17) C 4 s( 95.45%)p 0.01( 0.48%)d 0.04( 4.07%) 258. (0.00001) RY*(18) C 4 s( 0.10%)p 1.76( 0.18%)d99.99( 99.72%) 259. (0.00570) RY*( 1) C 5 s( 0.92%)p99.99( 93.18%)d 6.40( 5.90%) 0.0000 -0.0213 0.0922 -0.0161 0.0024 0.1333 0.0117 0.0317 0.9229 -0.0056 -0.0062 -0.2470 -0.0059 -0.0004 -0.1213 0.0477 -0.0960 0.0191 0.1136 0.0050 0.1310 0.0244 0.0419 260. (0.00197) RY*( 2) C 5 s( 5.20%)p16.72( 87.04%)d 1.49( 7.76%) 0.0000 0.0158 0.2276 -0.0008 0.0173 -0.8307 -0.0268 -0.0038 0.2342 0.0605 -0.0149 0.3432 0.0524 -0.0888 0.0299 -0.1113 0.1222 0.1510 -0.0561 0.0205 -0.1039 -0.0579 -0.0312 261. (0.00120) RY*( 3) C 5 s( 0.02%)p99.99( 87.03%)d99.99( 12.95%) 0.0000 -0.0057 0.0111 -0.0065 -0.0020 -0.3913 0.1481 0.0025 -0.1823 -0.0263 0.0075 -0.8132 -0.0008 0.2447 -0.1323 0.0045 -0.0112 0.1229 -0.0487 0.0701 0.0436 -0.1663 0.0078 262. (0.00070) RY*( 4) C 5 s( 76.93%)p 0.10( 7.33%)d 0.20( 15.74%) 0.0000 -0.0107 0.8763 -0.0373 -0.0023 0.1221 0.1122 0.0226 -0.1441 -0.1222 -0.0010 0.0223 -0.0953 0.1364 -0.0987 -0.0852 0.0286 -0.1781 0.1575 -0.2061 0.1164 -0.0130 0.0905 263. (0.00046) RY*( 5) C 5 s( 0.84%)p 1.95( 1.63%)d99.99( 97.53%) 0.0000 -0.0006 0.0895 -0.0190 0.0055 0.0533 -0.1026 0.0033 0.0018 0.0252 0.0085 0.0471 0.0016 -0.2481 -0.0748 0.1575 0.0330 -0.3010 -0.1317 0.3848 0.2154 -0.7255 -0.2312 264. (0.00044) RY*( 6) C 5 s( 3.66%)p 3.68( 13.46%)d22.67( 82.89%) 0.0000 -0.0157 0.1905 -0.0029 -0.0026 0.2275 0.1482 0.0196 0.0279 0.0024 0.0013 -0.2042 -0.1341 -0.4425 0.2762 -0.4752 0.2491 0.3341 -0.2348 0.2327 -0.1952 0.0360 -0.0926 265. (0.00025) RY*( 7) C 5 s( 5.74%)p 2.04( 11.72%)d14.38( 82.54%) 0.0000 0.0096 0.2333 -0.0537 -0.0033 0.0316 -0.2278 0.0065 -0.0501 0.0821 0.0044 -0.0604 0.2266 -0.1456 0.3983 0.4194 -0.3735 0.3701 -0.2991 -0.0871 0.1418 -0.0433 0.2722 266. (0.00017) RY*( 8) C 5 s( 1.62%)p22.28( 36.04%)d38.54( 62.34%) 0.0000 0.0220 0.0902 0.0870 -0.0024 -0.0349 0.4034 -0.0040 0.0564 -0.3064 0.0002 0.0384 -0.3129 0.0227 0.1227 0.5586 -0.0741 -0.0627 -0.1385 0.1840 -0.3677 0.1628 -0.2677 267. (0.00012) RY*( 9) C 5 s( 6.23%)p 3.10( 19.32%)d11.94( 74.45%) 0.0000 -0.0094 0.0206 0.2486 -0.0154 0.1110 -0.2728 0.0054 0.0295 -0.2151 0.0162 -0.0940 0.2235 -0.1050 -0.1429 0.2026 0.3587 0.2011 0.1425 -0.4176 -0.4593 -0.3031 -0.0731 268. (0.00007) RY*(10) C 5 s( 0.01%)p 1.00( 11.96%)d 7.36( 88.04%) 269. (0.00003) RY*(11) C 5 s( 5.89%)p 9.93( 58.44%)d 6.06( 35.67%) 270. (0.00003) RY*(12) C 5 s( 4.72%)p 4.49( 21.15%)d15.72( 74.13%) 271. (0.00002) RY*(13) C 5 s( 0.06%)p99.99( 12.43%)d99.99( 87.51%) 272. (0.00000) RY*(14) C 5 s( 2.53%)p 8.14( 20.62%)d30.36( 76.85%) 273. (0.00000) RY*(15) C 5 s( 1.15%)p12.82( 14.73%)d73.21( 84.12%) 274. (0.00000) RY*(16) C 5 s( 84.30%)p 0.14( 11.42%)d 0.05( 4.28%) 275. (0.00000) RY*(17) C 5 s( 0.17%)p 8.83( 1.52%)d99.99( 98.31%) 276. (0.00000) RY*(18) C 5 s( 0.15%)p99.99( 91.10%)d58.80( 8.75%) 277. (0.00276) RY*( 1) H 6 s( 99.25%)p 0.01( 0.75%) -0.0027 0.9962 -0.0011 0.0169 -0.0842 0.0129 278. (0.00028) RY*( 2) H 6 s( 89.15%)p 0.12( 10.85%) 0.0029 0.0209 0.9440 0.0404 0.2038 -0.2555 279. (0.00024) RY*( 3) H 6 s( 2.18%)p44.83( 97.82%) 0.0009 -0.0112 0.1473 0.6539 0.1096 0.7339 280. (0.00007) RY*( 4) H 6 s( 2.31%)p42.32( 97.69%) 281. (0.00004) RY*( 5) H 6 s( 7.14%)p13.02( 92.86%) 282. (0.00543) RY*( 1) C 7 s( 0.49%)p99.99( 89.40%)d20.51( 10.11%) 0.0000 -0.0268 0.0527 -0.0379 0.0273 -0.7113 -0.0118 0.0041 -0.0846 -0.0028 -0.0249 0.6158 0.0117 0.0121 -0.0546 0.0828 0.0877 0.0034 0.0252 0.0776 -0.2380 0.0611 -0.1280 283. (0.00186) RY*( 2) C 7 s( 0.12%)p99.99( 99.77%)d 0.95( 0.11%) 0.0000 0.0001 0.0344 -0.0007 -0.0030 -0.1220 0.0202 0.0395 0.9702 -0.1980 0.0019 -0.0130 -0.0086 -0.0116 -0.0165 -0.0057 0.0005 0.0129 0.0205 0.0023 0.0028 0.0086 -0.0024 284. (0.00099) RY*( 3) C 7 s( 1.41%)p60.10( 84.93%)d 9.67( 13.66%) 0.0000 -0.0001 0.1188 -0.0023 0.0016 -0.5730 -0.0893 -0.0017 -0.0862 0.0076 -0.0009 -0.7012 -0.1177 -0.0633 -0.0038 -0.0704 0.0445 -0.0715 0.0006 -0.1409 0.0313 0.2968 -0.1077 285. (0.00076) RY*( 4) C 7 s( 56.26%)p 0.07( 4.00%)d 0.71( 39.74%) 0.0000 -0.0023 0.7500 -0.0105 0.0092 0.1907 -0.0271 0.0008 -0.0075 -0.0074 -0.0034 -0.0411 0.0313 0.2007 -0.0024 -0.2505 0.1922 0.0624 0.1142 0.3607 -0.2997 0.1130 -0.0882 286. (0.00044) RY*( 5) C 7 s( 0.95%)p 0.77( 0.73%)d99.99( 98.32%) 0.0000 -0.0005 0.0962 0.0154 -0.0056 0.0746 -0.0076 -0.0004 0.0135 0.0176 -0.0061 0.0327 0.0080 -0.5335 -0.3222 -0.0190 0.0670 -0.6630 -0.3235 0.2085 -0.0174 -0.0182 -0.0404 287. (0.00025) RY*( 6) C 7 s( 15.88%)p 0.30( 4.80%)d 5.00( 79.33%) 0.0000 -0.0206 0.3774 -0.1262 0.0209 -0.0746 0.1614 0.0031 -0.0166 0.0343 -0.0174 0.0648 -0.0998 -0.1467 -0.0086 -0.1964 0.2197 -0.0107 0.0194 -0.6299 0.0868 -0.5078 0.1488 288. (0.00018) RY*( 7) C 7 s( 0.06%)p99.99( 12.70%)d99.99( 87.23%) 0.0000 -0.0002 -0.0155 0.0201 -0.0004 -0.0078 -0.0586 -0.0017 0.0501 0.3457 0.0005 0.0006 0.0386 0.1252 -0.6622 0.0066 -0.0914 -0.0898 0.6110 -0.0157 0.1612 -0.0010 0.0461 289. (0.00008) RY*( 8) C 7 s( 19.13%)p 0.05( 1.03%)d 4.17( 79.83%) 290. (0.00006) RY*( 9) C 7 s( 0.40%)p99.99( 52.41%)d99.99( 47.20%) 291. (0.00006) RY*(10) C 7 s( 2.30%)p 7.05( 16.24%)d35.37( 81.45%) 292. (0.00003) RY*(11) C 7 s( 12.31%)p 3.77( 46.37%)d 3.36( 41.31%) 293. (0.00003) RY*(12) C 7 s( 8.00%)p 0.73( 5.81%)d10.77( 86.19%) 294. (0.00001) RY*(13) C 7 s( 2.81%)p26.09( 73.42%)d 8.45( 23.77%) 295. (0.00001) RY*(14) C 7 s( 73.79%)p 0.12( 9.12%)d 0.23( 17.09%) 296. (0.00001) RY*(15) C 7 s( 1.88%)p41.97( 78.99%)d10.16( 19.13%) 297. (0.00001) RY*(16) C 7 s( 1.87%)p 4.58( 8.59%)d47.75( 89.54%) 298. (0.00001) RY*(17) C 7 s( 1.84%)p 4.80( 8.83%)d48.53( 89.33%) 299. (0.00000) RY*(18) C 7 s( 0.61%)p 4.83( 2.97%)d99.99( 96.42%) 300. (0.00188) RY*( 1) H 8 s( 99.08%)p 0.01( 0.92%) 0.0018 0.9954 0.0025 0.0723 0.0110 -0.0623 301. (0.00022) RY*( 2) H 8 s( 80.88%)p 0.24( 19.12%) 0.0028 -0.0262 0.8989 -0.0443 -0.0021 -0.4351 302. (0.00023) RY*( 3) H 8 s( 11.75%)p 7.51( 88.25%) 0.0012 -0.0113 0.3426 0.6877 0.0440 0.6384 303. (0.00006) RY*( 4) H 8 s( 0.01%)p99.99( 99.99%) 304. (0.00004) RY*( 5) H 8 s( 8.31%)p11.04( 91.69%) 305. (0.00542) RY*( 1) C 9 s( 0.68%)p99.99( 93.09%)d 9.20( 6.23%) 0.0000 -0.0211 0.0783 -0.0143 0.0075 0.3796 0.0051 -0.0305 -0.8399 0.0132 -0.0067 -0.2832 -0.0032 0.0085 0.1694 0.0466 -0.0583 0.0056 -0.1516 0.0123 0.0597 0.0206 0.0282 306. (0.00188) RY*( 2) C 9 s( 6.59%)p12.78( 84.27%)d 1.39( 9.14%) 0.0000 0.0160 0.2563 0.0002 0.0170 -0.5879 -0.0359 0.0053 -0.4694 -0.0893 -0.0145 0.5150 0.0415 0.1528 -0.0852 -0.1138 0.1252 -0.1304 0.0714 -0.0519 -0.0668 -0.0509 -0.0178 307. (0.00104) RY*( 3) C 9 s( 1.11%)p77.85( 86.66%)d10.99( 12.23%) 0.0000 -0.0017 0.1055 0.0005 -0.0010 0.6107 -0.0472 -0.0013 0.0579 0.0034 -0.0018 0.6933 -0.0857 0.1475 -0.0345 -0.0969 0.0290 0.1988 -0.0748 -0.1109 0.0348 0.1702 -0.0394 308. (0.00084) RY*( 4) C 9 s( 75.80%)p 0.12( 9.28%)d 0.20( 14.92%) 0.0000 -0.0138 0.8698 -0.0356 0.0030 0.0175 0.1062 -0.0249 0.1818 0.1351 0.0019 -0.1536 -0.0756 -0.2221 0.1539 -0.1727 0.0939 0.0651 -0.1131 -0.0540 0.0303 -0.0850 0.0972 309. (0.00045) RY*( 5) C 9 s( 1.49%)p 6.53( 9.74%)d59.45( 88.76%) 0.0000 -0.0138 0.1213 0.0054 -0.0023 0.2104 0.0915 -0.0157 0.0387 0.0289 -0.0018 -0.1898 -0.0787 0.6340 -0.2105 -0.2221 0.1386 -0.1878 0.3686 0.1681 0.0572 -0.3833 -0.1521 310. (0.00046) RY*( 6) C 9 s( 0.39%)p 8.68( 3.36%)d99.99( 96.25%) 0.0000 -0.0064 0.0615 0.0071 0.0026 0.1196 0.0258 -0.0098 0.0154 -0.0376 0.0055 -0.1294 0.0099 -0.0144 -0.3564 -0.1611 0.0142 -0.6079 0.0469 -0.3204 -0.1283 0.5147 0.2309 311. (0.00027) RY*( 7) C 9 s( 4.20%)p 7.19( 30.24%)d15.59( 65.56%) 0.0000 0.0030 0.2019 -0.0359 -0.0044 0.0223 -0.3800 -0.0065 0.0576 -0.2147 0.0032 -0.0074 0.3286 0.1243 -0.0791 0.3846 -0.3089 -0.0268 0.1476 -0.3053 0.4774 -0.1458 0.1602 312. (0.00017) RY*( 8) C 9 s( 4.46%)p 5.18( 23.07%)d16.27( 72.47%) 0.0000 0.0241 0.2096 0.0075 -0.0023 -0.1024 0.2371 -0.0005 -0.0477 0.2860 -0.0016 -0.0359 -0.2805 0.1612 -0.3272 0.5630 -0.2388 0.1984 0.1220 0.1002 -0.0660 0.3274 -0.2046 313. (0.00013) RY*( 9) C 9 s( 6.98%)p 2.20( 15.37%)d11.12( 77.64%) 0.0000 -0.0082 0.0088 0.2640 -0.0165 0.0473 -0.2510 -0.0084 -0.0084 0.1947 0.0117 -0.1223 0.1873 0.0531 -0.0541 0.2194 0.4199 0.1391 -0.0424 -0.5120 -0.4222 -0.1447 -0.2524 314. (0.00010) RY*(10) C 9 s( 1.33%)p 9.68( 12.85%)d64.64( 85.82%) 315. (0.00003) RY*(11) C 9 s( 3.64%)p 4.85( 17.65%)d21.61( 78.71%) 316. (0.00002) RY*(12) C 9 s( 1.50%)p 3.05( 4.56%)d62.81( 93.94%) 317. (0.00002) RY*(13) C 9 s( 0.89%)p71.53( 63.35%)d40.38( 35.76%) 318. (0.00001) RY*(14) C 9 s( 1.51%)p15.35( 23.16%)d49.93( 75.33%) 319. (0.00000) RY*(15) C 9 s( 0.35%)p99.99( 95.39%)d12.36( 4.27%) 320. (0.00000) RY*(16) C 9 s( 78.91%)p 0.09( 7.18%)d 0.18( 13.90%) 321. (0.00001) RY*(17) C 9 s( 4.58%)p 1.08( 4.96%)d19.73( 90.46%) 322. (0.00001) RY*(18) C 9 s( 5.73%)p 2.78( 15.91%)d13.68( 78.36%) 323. (0.00316) RY*( 1) H 10 s( 99.31%)p 0.01( 0.69%) -0.0030 0.9965 -0.0004 0.0044 0.0831 -0.0013 324. (0.00028) RY*( 2) H 10 s( 79.85%)p 0.25( 20.15%) 0.0031 0.0150 0.8935 0.0026 -0.1825 -0.4101 325. (0.00027) RY*( 3) H 10 s( 8.06%)p11.41( 91.94%) 0.0014 0.0003 0.2838 0.7166 -0.0302 0.6364 326. (0.00007) RY*( 4) H 10 s( 3.54%)p27.23( 96.46%) 327. (0.00004) RY*( 5) H 10 s( 9.26%)p 9.79( 90.74%) 328. (0.00757) RY*( 1) C 11 s( 1.77%)p51.21( 90.63%)d 4.30( 7.60%) 0.0000 -0.0072 0.1328 0.0040 0.0081 0.1722 -0.0206 0.0277 0.7853 -0.0106 0.0037 -0.5080 0.0214 0.0108 0.1265 -0.0886 0.1497 -0.0016 -0.1032 -0.0306 -0.1101 -0.0494 -0.0591 329. (0.00445) RY*( 2) C 11 s( 6.24%)p14.41( 89.88%)d 0.62( 3.88%) 0.0000 0.0002 0.2498 -0.0001 -0.0057 0.3200 0.0419 -0.0124 -0.5514 0.0072 0.0125 -0.6997 -0.0243 0.0120 -0.1007 0.0471 0.0527 0.0292 0.1163 -0.0429 -0.0494 -0.0345 -0.0603 330. (0.00397) RY*( 3) C 11 s( 0.12%)p99.99( 96.11%)d30.28( 3.77%) 0.0000 -0.0004 0.0349 -0.0048 0.0124 -0.9018 -0.0109 -0.0077 -0.0370 -0.0046 0.0102 -0.3811 0.0294 0.0126 0.0654 0.0019 -0.0467 0.0537 0.0525 0.0854 0.1171 -0.0469 -0.0470 331. (0.00265) RY*( 4) C 11 s( 86.69%)p 0.09( 8.14%)d 0.06( 5.17%) 0.0000 -0.0097 0.9310 -0.0033 -0.0001 -0.0760 0.0120 -0.0197 0.0209 0.0762 -0.0007 0.2617 -0.0184 -0.0506 -0.0019 -0.1385 0.0252 -0.0333 -0.0297 -0.0548 0.0955 -0.0802 0.0938 332. (0.00068) RY*( 5) C 11 s( 0.08%)p99.99( 8.55%)d99.99( 91.37%) 0.0000 -0.0016 -0.0086 0.0261 0.0050 -0.0609 -0.1188 0.0008 0.1412 0.1855 0.0004 0.0215 0.1133 0.3785 -0.5796 0.1766 0.0511 -0.4409 0.3415 -0.2061 0.0047 -0.2035 -0.0761 333. (0.00049) RY*( 6) C 11 s( 0.11%)p28.52( 3.01%)d99.99( 96.88%) 0.0000 -0.0025 0.0315 -0.0073 -0.0045 -0.0653 -0.0878 -0.0024 0.0141 0.0487 -0.0089 0.0127 0.1237 0.2876 0.1194 -0.1637 0.0570 0.2918 0.4127 -0.3294 -0.3168 0.5309 0.3092 334. (0.00043) RY*( 7) C 11 s( 0.16%)p99.99( 16.15%)d99.99( 83.69%) 0.0000 0.0056 0.0215 0.0329 -0.0013 0.0655 0.2897 0.0059 0.0892 0.0665 0.0007 -0.0816 -0.2328 0.2220 0.2728 0.4518 -0.4321 -0.0561 -0.0263 -0.3264 0.3865 0.0428 0.2466 335. (0.00027) RY*( 8) C 11 s( 1.19%)p15.60( 18.54%)d67.51( 80.27%) 0.0000 0.0150 0.1078 0.0062 0.0136 -0.0578 -0.2961 0.0025 -0.0272 0.1309 -0.0138 0.0714 0.2666 -0.0976 0.0963 0.6830 0.0629 0.2493 -0.2256 -0.1760 -0.3621 -0.0875 -0.1749 336. (0.00028) RY*( 9) C 11 s( 0.10%)p23.39( 2.31%)d99.99( 97.59%) 0.0000 -0.0033 -0.0071 0.0305 -0.0091 0.0237 0.1395 -0.0010 0.0150 -0.0231 -0.0055 0.0077 0.0466 0.5066 -0.2792 -0.0679 -0.0835 0.5540 -0.2507 0.2291 -0.0607 -0.3648 0.2659 337. (0.00011) RY*(10) C 11 s( 3.25%)p 1.10( 3.56%)d28.70( 93.19%) 0.0000 0.0046 0.0262 0.1782 -0.0089 -0.0562 0.0125 0.0079 -0.1726 0.0469 0.0081 0.0029 -0.0078 0.5200 0.3248 -0.0913 0.1186 -0.4757 -0.4471 0.0999 -0.2802 0.1310 -0.0424 338. (0.00012) RY*(11) C 11 s( 4.50%)p 1.43( 6.45%)d19.79( 89.05%) 0.0000 0.0200 0.1719 0.1227 -0.0044 0.0299 -0.0161 -0.0019 0.1260 -0.2073 0.0054 -0.0293 -0.0604 0.0322 -0.2871 0.3075 -0.2772 -0.0355 0.0490 0.5842 -0.0659 0.5322 -0.0564 339. (0.00009) RY*(12) C 11 s( 0.60%)p 9.70( 5.80%)d99.99( 93.60%) 340. (0.00006) RY*(13) C 11 s( 0.40%)p99.99( 67.68%)d79.40( 31.92%) 341. (0.00003) RY*(14) C 11 s( 1.30%)p58.99( 76.64%)d16.98( 22.06%) 342. (0.00004) RY*(15) C 11 s( 2.37%)p 4.59( 10.87%)d36.62( 86.76%) 343. (0.00000) RY*(16) C 11 s( 0.05%)p99.99( 94.70%)d99.99( 5.24%) 344. (0.00001) RY*(17) C 11 s( 90.66%)p 0.01( 0.63%)d 0.10( 8.71%) 345. (0.00001) RY*(18) C 11 s( 0.49%)p 1.00( 0.49%)d99.99( 99.03%) 346. (0.00516) RY*( 1) C 12 s( 1.41%)p66.92( 94.60%)d 2.82( 3.99%) 0.0000 0.0027 0.1188 -0.0027 -0.0080 -0.5093 -0.0148 -0.0155 -0.5958 0.0217 0.0213 0.5723 -0.0520 0.0463 -0.0520 0.0902 -0.0360 0.0311 -0.0534 -0.0376 0.0014 -0.1363 0.0424 347. (0.00215) RY*( 2) C 12 s( 3.22%)p27.23( 87.56%)d 2.87( 9.22%) 0.0000 -0.0140 0.1787 -0.0059 -0.0115 0.4455 0.1042 -0.0065 0.3900 0.0506 0.0100 0.7149 -0.0172 -0.1459 -0.0131 0.1558 -0.0260 0.0028 -0.1529 0.0911 -0.0457 -0.1089 -0.0129 348. (0.00171) RY*( 3) C 12 s( 1.46%)p56.69( 82.83%)d10.75( 15.71%) 0.0000 -0.0133 0.1197 0.0103 0.0005 -0.6465 0.0089 0.0003 0.6332 -0.0432 0.0079 0.0653 -0.0552 -0.1590 0.0942 -0.1418 0.0061 0.1008 0.1161 -0.1141 0.2204 -0.1119 0.0708 349. (0.00074) RY*( 4) C 12 s( 10.18%)p 2.26( 23.00%)d 6.56( 66.81%) 0.0000 -0.0029 0.3190 0.0062 0.0053 -0.1731 -0.2023 -0.0128 0.1610 0.2391 0.0073 -0.1748 -0.2126 0.2334 -0.0223 0.1070 0.0893 -0.2183 -0.3346 0.0500 -0.6150 -0.2059 -0.1050 350. (0.00046) RY*( 5) C 12 s( 1.37%)p 6.42( 8.77%)d65.78( 89.86%) 0.0000 0.0039 0.1168 -0.0030 0.0081 0.0088 -0.1250 0.0056 -0.1228 -0.2131 0.0156 -0.1016 -0.0287 -0.5829 0.2586 0.2656 0.2194 -0.3202 0.3224 0.2626 -0.1243 -0.2261 0.1771 351. (0.00044) RY*( 6) C 12 s( 60.58%)p 0.26( 15.65%)d 0.39( 23.77%) 0.0000 0.0037 0.7778 -0.0286 -0.0152 0.1839 0.1494 -0.0005 -0.1810 -0.1309 0.0132 -0.1981 -0.1041 -0.0378 0.1533 -0.2095 -0.0878 0.2424 -0.0526 -0.1040 0.2314 -0.1558 -0.1047 352. (0.00029) RY*( 7) C 12 s( 0.85%)p 2.39( 2.04%)d99.99( 97.10%) 0.0000 0.0002 0.0918 0.0110 0.0116 -0.0871 -0.0339 -0.0036 0.0008 0.0956 -0.0062 -0.0484 -0.0034 -0.1373 -0.0255 0.1156 -0.4200 -0.6355 -0.2590 0.0717 0.3922 0.2190 -0.2894 353. (0.00025) RY*( 8) C 12 s( 2.57%)p10.21( 26.19%)d27.76( 71.24%) 0.0000 -0.0013 0.1602 0.0007 -0.0016 0.0205 0.3607 -0.0100 0.0056 0.2061 -0.0121 0.0982 0.2811 0.3620 0.1309 -0.3233 0.2694 -0.5016 0.2506 0.0233 0.0325 -0.0107 0.2664 354. (0.00022) RY*( 9) C 12 s( 3.10%)p14.07( 43.67%)d17.15( 53.22%) 0.0000 -0.0011 0.1758 -0.0107 -0.0013 -0.0123 0.0207 0.0088 -0.0570 0.6461 0.0035 -0.0536 0.1116 -0.4521 -0.4008 -0.1282 -0.1048 0.1298 0.2105 -0.0315 -0.1463 0.2110 0.1082 355. (0.00016) RY*(10) C 12 s( 4.38%)p 2.59( 11.32%)d19.26( 84.30%) 0.0000 -0.0002 0.1637 0.1304 0.0135 -0.0987 0.2339 -0.0039 0.0087 0.0215 -0.0017 -0.0464 -0.2141 0.0144 0.1186 0.3642 0.3428 0.1185 -0.2462 0.1160 0.0899 0.6290 0.2946 356. (0.00011) RY*(11) C 12 s( 0.43%)p35.57( 15.15%)d99.99( 84.43%) 0.0000 -0.0003 0.0617 -0.0211 -0.0040 -0.0200 0.1220 0.0007 0.0125 0.0238 0.0102 -0.0277 0.3668 -0.0586 -0.0058 0.4255 0.3168 -0.0396 0.0799 -0.6182 -0.0183 -0.0070 -0.4109 357. (0.00007) RY*(12) C 12 s( 4.64%)p12.19( 56.55%)d 8.36( 38.81%) 358. (0.00005) RY*(13) C 12 s( 4.49%)p 3.67( 16.50%)d17.58( 79.00%) 359. (0.00003) RY*(14) C 12 s( 3.87%)p 5.18( 20.01%)d19.69( 76.12%) 360. (0.00003) RY*(15) C 12 s( 6.92%)p 7.76( 53.67%)d 5.70( 39.41%) 361. (0.00001) RY*(16) C 12 s( 0.00%)p 1.00( 22.64%)d 3.42( 77.36%) 362. (0.00000) RY*(17) C 12 s( 90.11%)p 0.09( 8.09%)d 0.02( 1.80%) 363. (0.00001) RY*(18) C 12 s( 0.40%)p29.86( 11.99%)d99.99( 87.61%) 364. (0.00447) RY*( 1) H 13 s( 99.91%)p 0.00( 0.09%) -0.0009 0.9996 0.0003 -0.0006 -0.0078 -0.0288 365. (0.00029) RY*( 2) H 13 s( 61.06%)p 0.64( 38.94%) -0.0058 0.0002 0.7814 0.1009 0.5981 -0.1467 366. (0.00019) RY*( 3) H 13 s( 2.94%)p33.05( 97.06%) 0.0000 -0.0131 0.1709 -0.8890 -0.1688 -0.3896 367. (0.00012) RY*( 4) H 13 s( 24.06%)p 3.16( 75.94%) -0.0022 -0.0130 0.4903 0.3472 -0.7599 -0.2476 368. (0.00006) RY*( 5) H 13 s( 12.05%)p 7.30( 87.95%) 369. (0.00284) RY*( 1) C 14 s( 3.33%)p26.69( 88.93%)d 2.32( 7.74%) 0.0000 -0.0005 0.1825 0.0050 -0.0019 -0.4728 0.0179 0.0149 -0.8018 0.0004 -0.0102 0.1480 0.0152 0.1607 0.0676 0.0870 -0.0296 0.1119 0.0184 0.1322 -0.0062 -0.0764 -0.0482 370. (0.00213) RY*( 2) C 14 s( 7.21%)p11.93( 86.00%)d 0.94( 6.79%) 0.0000 0.0065 0.2684 0.0018 0.0049 -0.5336 -0.0025 -0.0080 0.4808 -0.0011 -0.0110 0.5864 -0.0029 -0.1559 -0.0250 -0.0317 -0.0438 0.0390 -0.0003 0.0295 0.0001 -0.1582 -0.1123 371. (0.00069) RY*( 3) C 14 s( 53.19%)p 0.82( 43.50%)d 0.06( 3.31%) 0.0000 0.0088 0.7287 -0.0267 -0.0120 -0.1817 -0.0930 -0.0031 0.1379 0.0498 -0.0061 -0.5967 -0.1250 -0.0790 0.0458 0.0263 0.0828 -0.0483 -0.0049 0.0420 -0.0503 0.0284 0.0989 372. (0.00028) RY*( 4) C 14 s( 9.25%)p 1.77( 16.38%)d 8.04( 74.37%) 0.0000 -0.0057 0.3040 -0.0006 0.0004 0.2886 -0.1233 0.0027 -0.0166 0.0409 -0.0062 0.2198 -0.1225 0.1211 -0.0256 0.5390 -0.3687 0.1936 -0.1807 -0.2918 0.2377 0.2727 -0.1257 373. (0.00022) RY*( 5) C 14 s( 0.57%)p11.78( 6.66%)d99.99( 92.77%) 0.0000 -0.0019 0.0745 -0.0106 -0.0019 0.0792 -0.0994 0.0117 0.1415 -0.0558 0.0120 0.1049 -0.1267 0.6391 -0.3426 -0.0301 0.0861 0.0458 -0.1530 0.4599 -0.3493 0.1858 -0.0012 374. (0.00017) RY*( 6) C 14 s( 14.97%)p 3.34( 50.08%)d 2.33( 34.94%) 0.0000 -0.0148 0.3852 -0.0336 0.0046 0.4824 -0.0795 -0.0039 -0.2024 0.1593 0.0135 0.4094 -0.1660 -0.1598 0.1905 -0.3504 0.1806 -0.2438 0.2223 0.1035 -0.0668 0.0740 -0.0521 375. (0.00012) RY*( 7) C 14 s( 8.70%)p 3.45( 30.01%)d 7.05( 61.29%) 0.0000 -0.0067 0.2872 0.0667 0.0223 0.2625 0.1923 0.0015 -0.0060 -0.0801 -0.0042 0.0132 0.4326 0.2452 -0.1105 -0.2916 0.0258 0.3715 -0.1537 -0.2053 0.0935 -0.4923 -0.0040 376. (0.00009) RY*( 8) C 14 s( 0.02%)p99.99( 9.64%)d99.99( 90.34%) 377. (0.00004) RY*( 9) C 14 s( 1.62%)p32.16( 52.07%)d28.60( 46.31%) 378. (0.00004) RY*(10) C 14 s( 0.67%)p10.33( 6.96%)d99.99( 92.37%) 379. (0.00001) RY*(11) C 14 s( 0.19%)p99.99( 80.34%)d99.99( 19.48%) 380. (0.00000) RY*(12) C 14 s( 0.03%)p99.99( 3.04%)d99.99( 96.93%) 381. (0.00000) RY*(13) C 14 s( 98.40%)p 0.01( 1.24%)d 0.00( 0.36%) 382. (0.00000) RY*(14) C 14 s( 0.09%)p19.54( 1.83%)d99.99( 98.08%) 383. (0.00001) RY*(15) C 14 s( 0.74%)p99.99( 96.69%)d 3.49( 2.57%) 384. (0.00000) RY*(16) C 14 s( 0.03%)p20.79( 0.70%)d99.99( 99.27%) 385. (0.00001) RY*(17) C 14 s( 0.53%)p 8.81( 4.63%)d99.99( 94.85%) 386. (0.00000) RY*(18) C 14 s( 0.51%)p42.06( 21.58%)d99.99( 77.91%) 387. (0.00201) RY*( 1) H 15 s( 98.29%)p 0.02( 1.71%) -0.0035 0.9914 0.0016 0.0539 -0.0573 0.1045 388. (0.00025) RY*( 2) H 15 s( 56.70%)p 0.76( 43.30%) 0.0005 -0.0294 0.7524 0.5726 0.2954 0.1337 389. (0.00013) RY*( 3) H 15 s( 1.80%)p54.65( 98.20%) 0.0022 0.0941 0.0955 -0.5091 0.8320 -0.1749 390. (0.00011) RY*( 4) H 15 s( 41.73%)p 1.40( 58.27%) 0.0005 0.0292 0.6454 -0.5451 -0.4659 -0.2616 391. (0.00003) RY*( 5) H 15 s( 1.50%)p65.47( 98.50%) 392. (0.00225) RY*( 1) H 16 s( 99.25%)p 0.01( 0.75%) -0.0035 0.9962 0.0008 0.0649 -0.0538 0.0197 393. (0.00024) RY*( 2) H 16 s( 73.15%)p 0.37( 26.85%) -0.0009 -0.0173 0.8551 0.4519 0.2510 0.0355 394. (0.00016) RY*( 3) H 16 s( 26.84%)p 2.73( 73.16%) 0.0020 0.0328 0.5170 -0.7783 -0.3484 -0.0668 395. (0.00012) RY*( 4) H 16 s( 0.19%)p99.99( 99.81%) 0.0013 0.0405 -0.0162 -0.0708 0.3191 -0.9441 396. (0.00003) RY*( 5) H 16 s( 0.60%)p99.99( 99.40%) 397. (0.00290) RY*( 1) H 17 s( 99.08%)p 0.01( 0.92%) -0.0016 0.9954 -0.0020 0.0726 0.0141 0.0611 398. (0.00027) RY*( 2) H 17 s( 72.21%)p 0.38( 27.79%) 0.0011 0.0333 0.8491 0.0197 -0.1763 -0.4964 399. (0.00013) RY*( 3) H 17 s( 4.20%)p22.81( 95.80%) -0.0015 0.0288 0.2029 -0.5814 0.7860 0.0467 400. (0.00009) RY*( 4) H 17 s( 17.79%)p 4.62( 82.21%) 401. (0.00006) RY*( 5) H 17 s( 6.73%)p13.86( 93.27%) 402. (0.00308) RY*( 1) C 18 s( 1.22%)p75.71( 92.54%)d 5.11( 6.24%) 0.0000 -0.0001 0.1106 -0.0009 -0.0080 0.7581 0.0037 0.0134 -0.4764 -0.0059 -0.0030 0.3511 0.0116 0.0707 -0.0054 0.0839 0.0532 0.0319 0.0192 0.2085 0.0493 0.0055 -0.0131 403. (0.00193) RY*( 2) C 18 s( 3.98%)p22.30( 88.80%)d 1.81( 7.21%) 0.0000 0.0108 0.1992 0.0033 0.0039 -0.2155 0.0014 -0.0054 0.3412 -0.0169 -0.0113 0.8505 0.0366 -0.0270 -0.0531 0.1090 0.0703 0.1859 0.0866 -0.0639 -0.0036 -0.0743 0.0099 404. (0.00052) RY*( 3) C 18 s( 37.94%)p 1.47( 55.94%)d 0.16( 6.11%) 0.0000 0.0122 0.6152 -0.0289 0.0110 0.4036 0.0985 0.0145 0.5645 0.0734 0.0025 -0.2344 -0.0863 0.0787 0.0730 -0.0483 -0.0662 -0.0420 -0.1290 -0.0981 0.1063 -0.0598 0.0015 405. (0.00021) RY*( 4) C 18 s( 10.99%)p 1.32( 14.53%)d 6.78( 74.48%) 0.0000 -0.0058 0.3302 -0.0289 -0.0058 -0.2731 0.0910 -0.0001 -0.1177 0.2136 0.0086 -0.0122 -0.0519 0.3119 -0.1559 0.0608 -0.1266 0.0685 -0.2615 0.5548 -0.3525 0.2758 -0.1492 406. (0.00018) RY*( 5) C 18 s( 1.00%)p27.98( 27.87%)d71.41( 71.13%) 0.0000 0.0035 -0.0551 0.0831 -0.0095 0.1102 -0.2949 -0.0017 0.1384 -0.3826 -0.0001 -0.0837 0.0834 -0.1689 -0.0678 0.4454 -0.2232 0.2745 -0.0910 -0.0708 0.0553 0.4860 -0.3195 407. (0.00014) RY*( 6) C 18 s( 4.19%)p 4.04( 16.92%)d18.82( 78.88%) 0.0000 -0.0055 0.1994 -0.0461 0.0001 -0.1619 0.1308 -0.0016 -0.3011 0.1347 0.0196 0.1074 -0.0718 0.2487 -0.0931 -0.1921 -0.0025 -0.1380 -0.0740 -0.4905 0.4423 0.4130 -0.2237 408. (0.00012) RY*( 7) C 18 s( 16.09%)p 0.95( 15.23%)d 4.27( 68.69%) 0.0000 -0.0098 0.4008 0.0120 -0.0057 -0.1802 -0.0473 -0.0256 -0.2554 -0.2053 -0.0083 -0.0030 -0.0972 -0.6648 0.2614 -0.2983 0.0926 0.1105 -0.1507 0.1670 0.1085 0.0524 0.0410 409. (0.00006) RY*( 8) C 18 s( 3.55%)p11.38( 40.44%)d15.76( 56.00%) 410. (0.00004) RY*( 9) C 18 s( 0.13%)p99.99( 20.44%)d99.99( 79.43%) 411. (0.00001) RY*(10) C 18 s( 12.63%)p 2.26( 28.59%)d 4.66( 58.79%) 412. (0.00000) RY*(11) C 18 s( 96.76%)p 0.03( 2.46%)d 0.01( 0.78%) 413. (0.00000) RY*(12) C 18 s( 0.03%)p99.99( 4.94%)d99.99( 95.03%) 414. (0.00000) RY*(13) C 18 s( 0.21%)p24.03( 5.16%)d99.99( 94.63%) 415. (0.00001) RY*(14) C 18 s( 6.44%)p 0.58( 3.72%)d13.95( 89.84%) 416. (0.00000) RY*(15) C 18 s( 1.30%)p62.39( 80.93%)d13.70( 17.77%) 417. (0.00001) RY*(16) C 18 s( 3.49%)p 2.18( 7.63%)d25.43( 88.88%) 418. (0.00001) RY*(17) C 18 s( 0.10%)p99.99( 93.93%)d62.70( 5.97%) 419. (0.00000) RY*(18) C 18 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 420. (0.00187) RY*( 1) H 19 s( 98.76%)p 0.01( 1.24%) -0.0023 0.9938 0.0010 -0.0859 -0.0640 -0.0300 421. (0.00019) RY*( 2) H 19 s( 66.05%)p 0.51( 33.95%) 0.0011 -0.0139 0.8126 -0.2734 -0.0751 0.5090 422. (0.00013) RY*( 3) H 19 s( 5.64%)p16.72( 94.36%) -0.0018 -0.0702 0.2269 -0.0145 -0.8355 -0.4953 423. (0.00010) RY*( 4) H 19 s( 29.06%)p 2.44( 70.94%) -0.0010 0.0505 0.5367 0.4385 0.4610 -0.5518 424. (0.00005) RY*( 5) H 19 s( 0.51%)p99.99( 99.49%) 425. (0.00157) RY*( 1) H 20 s( 96.79%)p 0.03( 3.21%) -0.0026 0.9838 -0.0001 -0.0435 -0.1659 -0.0523 426. (0.00015) RY*( 2) H 20 s( 93.06%)p 0.07( 6.94%) 0.0009 -0.0187 0.9645 -0.1961 -0.1047 0.1415 427. (0.00012) RY*( 3) H 20 s( 2.74%)p35.56( 97.26%) -0.0002 0.1054 0.1274 0.8231 0.2590 0.4776 428. (0.00011) RY*( 4) H 20 s( 5.00%)p18.99( 95.00%) 0.0008 0.0792 0.2092 0.1636 0.6500 -0.7076 429. (0.00002) RY*( 5) H 20 s( 2.44%)p40.04( 97.56%) 430. (0.00170) RY*( 1) H 21 s( 97.82%)p 0.02( 2.18%) -0.0038 0.9890 -0.0022 -0.0730 -0.1231 0.0365 431. (0.00022) RY*( 2) H 21 s( 74.51%)p 0.34( 25.49%) 0.0003 0.0331 0.8626 -0.2730 0.4232 0.0358 432. (0.00013) RY*( 3) H 21 s( 1.19%)p82.82( 98.81%) 0.0011 0.1054 -0.0286 0.7621 0.5094 0.3845 433. (0.00010) RY*( 4) H 21 s( 23.09%)p 3.33( 76.91%) 0.0035 -0.0171 0.4802 0.5718 -0.5811 -0.3232 434. (0.00002) RY*( 5) H 21 s( 3.42%)p28.25( 96.58%) 435. (0.00565) RY*( 1) C 22 s( 1.88%)p50.25( 94.33%)d 2.02( 3.80%) 0.0000 -0.0008 0.1369 -0.0050 -0.0226 -0.6364 0.0439 0.0072 0.4178 -0.0246 0.0148 0.6002 -0.0101 -0.0217 -0.0266 0.1482 -0.0681 0.0556 0.0060 -0.0754 -0.0080 0.0257 -0.0255 436. (0.00236) RY*( 2) C 22 s( 0.07%)p99.99( 94.85%)d71.17( 5.08%) 0.0000 0.0023 0.0262 -0.0046 0.0033 0.6856 0.0553 -0.0012 0.0654 -0.0048 -0.0076 0.6778 0.1082 0.0848 0.0077 -0.0837 0.0215 0.1701 0.0040 -0.0140 -0.0025 0.0805 -0.0203 437. (0.00164) RY*( 3) C 22 s( 4.09%)p20.45( 83.67%)d 2.99( 12.24%) 0.0000 -0.0186 0.2012 0.0104 -0.0063 -0.2053 0.0809 0.0032 -0.8289 0.0303 0.0077 0.3077 -0.0724 0.1284 0.0327 0.0157 0.0510 -0.0992 -0.0797 -0.2233 0.1123 -0.1227 0.0908 438. (0.00073) RY*( 4) C 22 s( 39.66%)p 0.26( 10.30%)d 1.26( 50.03%) 0.0000 -0.0014 0.6297 0.0079 -0.0097 0.0996 0.1786 0.0102 -0.0617 -0.1825 0.0053 -0.1177 -0.1001 -0.0618 -0.3991 0.1964 -0.0807 0.0505 0.3375 0.0455 -0.3192 0.1363 -0.2305 439. (0.00058) RY*( 5) C 22 s( 43.41%)p 0.46( 19.96%)d 0.84( 36.63%) 0.0000 0.0049 0.6578 -0.0361 -0.0067 0.1131 -0.0477 -0.0091 0.2825 0.2724 0.0051 -0.1223 -0.1243 0.0067 0.1455 -0.2088 0.1562 -0.0962 -0.1874 -0.1457 0.3060 -0.1707 0.2979 440. (0.00043) RY*( 6) C 22 s( 0.08%)p99.99( 10.27%)d99.99( 89.65%) 0.0000 -0.0011 0.0275 0.0030 0.0122 -0.0671 -0.1697 -0.0003 -0.0041 -0.0757 0.0106 -0.0736 -0.2408 0.5421 -0.2032 -0.1080 -0.1726 0.5766 -0.3161 0.1476 -0.1664 -0.1458 0.1292 441. (0.00028) RY*( 7) C 22 s( 1.49%)p18.45( 27.52%)d47.59( 70.99%) 0.0000 -0.0034 0.1220 0.0052 0.0098 -0.0701 -0.3149 0.0004 -0.0397 -0.3333 0.0003 0.0177 -0.2409 -0.0421 0.3368 -0.4694 -0.0071 0.0829 0.0734 -0.0407 0.1647 0.1660 -0.5529 442. (0.00025) RY*( 8) C 22 s( 0.97%)p17.69( 17.24%)d83.91( 81.78%) 0.0000 -0.0036 0.0979 0.0118 0.0027 -0.0031 -0.0544 0.0059 -0.0708 -0.3847 -0.0135 0.1149 0.0551 -0.4793 -0.0133 -0.2791 -0.2589 -0.1666 -0.3009 0.3481 -0.2631 -0.1924 0.3118 443. (0.00021) RY*( 9) C 22 s( 0.27%)p20.53( 5.65%)d99.99( 94.08%) 0.0000 -0.0014 0.0064 0.0520 0.0019 -0.0318 -0.0967 0.0142 -0.1038 0.1630 -0.0112 0.0726 -0.0560 -0.3450 -0.1417 0.1533 0.3329 0.3579 0.1157 0.4967 0.3409 -0.3649 -0.1730 444. (0.00017) RY*(10) C 22 s( 0.19%)p41.28( 7.98%)d99.99( 91.82%) 0.0000 -0.0019 0.0078 0.0432 0.0131 -0.1304 0.0414 0.0158 -0.1352 0.1964 0.0035 -0.0323 0.0528 -0.2603 -0.0370 -0.2597 -0.0075 0.4033 0.1582 0.0377 0.0885 0.6612 0.3841 445. (0.00012) RY*(11) C 22 s( 2.00%)p35.16( 70.33%)d13.83( 27.67%) 0.0000 -0.0005 0.1403 -0.0176 0.0020 -0.0980 0.4119 -0.0010 0.0038 -0.2753 0.0018 -0.1330 0.6562 0.1777 0.2795 -0.1265 -0.0222 0.2753 0.1274 0.0469 0.1329 -0.1960 -0.0160 446. (0.00012) RY*(12) C 22 s( 0.65%)p27.05( 17.54%)d99.99( 81.81%) 0.0000 -0.0002 -0.0245 0.0767 0.0056 0.0169 0.3443 0.0052 0.0228 -0.0779 -0.0075 0.0302 -0.2214 0.2664 -0.1176 -0.0166 -0.3432 -0.3060 0.0037 0.4550 0.5243 0.1991 0.0037 447. (0.00006) RY*(13) C 22 s( 11.30%)p 3.51( 39.66%)d 4.34( 49.04%) 448. (0.00003) RY*(14) C 22 s( 5.42%)p 9.83( 53.25%)d 7.63( 41.33%) 449. (0.00003) RY*(15) C 22 s( 0.90%)p25.90( 23.42%)d83.70( 75.68%) 450. (0.00002) RY*(16) C 22 s( 0.32%)p34.16( 10.89%)d99.99( 88.79%) 451. (0.00001) RY*(17) C 22 s( 0.01%)p 1.00( 3.56%)d27.08( 96.43%) 452. (0.00000) RY*(18) C 22 s( 87.28%)p 0.11( 9.78%)d 0.03( 2.94%) 453. (0.00581) RY*( 1) H 23 s( 99.85%)p 0.00( 0.15%) 0.0019 0.9993 -0.0003 -0.0367 0.0107 0.0040 454. (0.00023) RY*( 2) H 23 s( 42.67%)p 1.34( 57.33%) -0.0030 -0.0096 0.6532 -0.3744 -0.1273 -0.6457 455. (0.00020) RY*( 3) H 23 s( 46.50%)p 1.15( 53.50%) -0.0026 0.0207 0.6816 0.5304 -0.2582 0.4325 456. (0.00015) RY*( 4) H 23 s( 7.90%)p11.66( 92.10%) 0.0018 -0.0086 0.2809 0.0504 0.9561 0.0666 457. (0.00007) RY*( 5) H 23 s( 3.10%)p31.29( 96.90%) 458. (0.00295) RY*( 1) C 24 s( 0.80%)p99.99( 91.32%)d 9.86( 7.88%) 0.0000 -0.0033 0.0893 0.0024 0.0064 0.1222 -0.0163 -0.0177 0.7459 0.0032 -0.0064 0.5840 -0.0133 0.0811 0.0314 0.1758 0.0035 0.0549 0.0405 0.0960 0.0089 0.1580 0.0375 459. (0.00229) RY*( 2) C 24 s( 7.28%)p11.91( 86.69%)d 0.83( 6.03%) 0.0000 0.0070 0.2697 0.0011 0.0121 -0.4715 -0.0278 0.0043 -0.4791 0.0050 -0.0045 0.6435 0.0022 0.0415 0.0106 0.1039 -0.0078 -0.1210 -0.0039 -0.1165 -0.1125 0.0606 0.0552 460. (0.00068) RY*( 3) C 24 s( 45.64%)p 1.13( 51.79%)d 0.06( 2.57%) 0.0000 0.0112 0.6752 -0.0207 0.0124 0.6737 0.0773 -0.0031 -0.2286 -0.0558 0.0126 0.0421 0.0236 -0.0096 -0.0328 0.0467 -0.0090 -0.0905 0.0910 0.0531 0.0365 -0.0276 -0.0289 461. (0.00027) RY*( 4) C 24 s( 10.69%)p 2.07( 22.08%)d 6.29( 67.23%) 0.0000 -0.0067 0.3260 -0.0240 -0.0024 -0.3156 0.2375 -0.0044 0.0837 -0.0537 -0.0012 -0.2256 0.0629 0.0486 -0.1309 0.2969 -0.2792 0.3210 -0.1580 0.5116 -0.2222 -0.1889 0.1090 462. (0.00018) RY*( 5) C 24 s( 7.30%)p 1.63( 11.93%)d11.06( 80.76%) 0.0000 -0.0084 0.2699 0.0100 -0.0170 -0.2508 -0.0124 -0.0043 0.0891 -0.0375 0.0017 -0.2010 0.0788 0.0633 -0.0467 -0.2846 0.1383 -0.0892 0.1693 0.1953 -0.0747 0.6417 -0.4574 463. (0.00015) RY*( 6) C 24 s( 0.59%)p56.58( 33.44%)d99.99( 65.97%) 0.0000 0.0004 -0.0025 0.0768 -0.0017 0.1434 -0.4864 0.0058 -0.0957 0.2168 -0.0191 -0.0593 -0.1312 0.5650 -0.2637 0.1033 -0.1245 0.3210 -0.2052 -0.1697 -0.1766 0.1989 0.0020 464. (0.00013) RY*( 7) C 24 s( 23.13%)p 0.98( 22.68%)d 2.34( 54.19%) 0.0000 -0.0122 0.4804 -0.0184 -0.0037 -0.2972 -0.0177 0.0168 0.3004 -0.0310 -0.0083 -0.2040 0.0706 0.1718 0.0474 -0.2811 0.1685 0.0487 -0.0852 -0.4946 0.1926 -0.2464 0.2251 465. (0.00007) RY*( 8) C 24 s( 0.17%)p99.99( 22.79%)d99.99( 77.04%) 466. (0.00005) RY*( 9) C 24 s( 2.46%)p12.44( 30.61%)d27.21( 66.93%) 467. (0.00003) RY*(10) C 24 s( 0.23%)p89.20( 20.27%)d99.99( 79.51%) 468. (0.00000) RY*(11) C 24 s( 98.38%)p 0.01( 1.09%)d 0.01( 0.52%) 469. (0.00000) RY*(12) C 24 s( 0.09%)p21.44( 1.89%)d99.99( 98.02%) 470. (0.00001) RY*(13) C 24 s( 1.47%)p58.82( 86.44%)d 8.23( 12.09%) 471. (0.00000) RY*(14) C 24 s( 0.01%)p 1.00( 1.97%)d49.88( 98.03%) 472. (0.00000) RY*(15) C 24 s( 0.15%)p99.99( 82.39%)d99.99( 17.46%) 473. (0.00001) RY*(16) C 24 s( 0.30%)p32.01( 9.48%)d99.99( 90.22%) 474. (0.00000) RY*(17) C 24 s( 0.58%)p16.88( 9.78%)d99.99( 89.65%) 475. (0.00000) RY*(18) C 24 s( 0.77%)p17.65( 13.65%)d99.99( 85.58%) 476. (0.00171) RY*( 1) H 25 s( 97.68%)p 0.02( 2.32%) -0.0035 0.9883 0.0008 -0.1348 0.0699 -0.0101 477. (0.00024) RY*( 2) H 25 s( 70.30%)p 0.42( 29.70%) 0.0006 -0.0237 0.8381 -0.2065 -0.1437 -0.4834 478. (0.00014) RY*( 3) H 25 s( 23.33%)p 3.29( 76.67%) 0.0001 0.0863 0.4753 0.4477 -0.2606 0.7059 479. (0.00011) RY*( 4) H 25 s( 6.59%)p14.18( 93.41%) 0.0007 -0.0469 0.2524 0.1436 0.9510 0.0958 480. (0.00002) RY*( 5) H 25 s( 2.12%)p46.20( 97.88%) 481. (0.00196) RY*( 1) H 26 s( 99.01%)p 0.01( 0.99%) -0.0028 0.9951 0.0013 -0.0289 0.0879 -0.0360 482. (0.00021) RY*( 2) H 26 s( 41.03%)p 1.44( 58.97%) -0.0005 -0.0297 0.6399 -0.3737 -0.0693 -0.6672 483. (0.00010) RY*( 3) H 26 s( 4.53%)p21.08( 95.47%) 0.0027 0.0566 0.2051 0.8311 -0.4627 -0.2233 484. (0.00011) RY*( 4) H 26 s( 53.92%)p 0.85( 46.08%) 0.0012 0.0182 0.7340 0.0388 0.0722 0.6739 485. (0.00003) RY*( 5) H 26 s( 1.53%)p64.16( 98.47%) 486. (0.00232) RY*( 1) H 27 s( 98.48%)p 0.02( 1.52%) -0.0018 0.9924 -0.0026 -0.0861 0.0133 -0.0871 487. (0.00019) RY*( 2) H 27 s( 83.19%)p 0.20( 16.81%) 0.0018 0.0494 0.9107 0.3715 -0.0733 0.1572 488. (0.00013) RY*( 3) H 27 s( 0.05%)p99.99( 99.95%) 0.0001 0.0217 -0.0050 -0.3489 -0.8114 0.4685 489. (0.00010) RY*( 4) H 27 s( 7.64%)p12.09( 92.36%) 0.0051 -0.0364 0.2740 -0.7201 0.5193 0.3678 490. (0.00004) RY*( 5) H 27 s( 10.65%)p 8.39( 89.35%) 491. (0.00283) RY*( 1) C 28 s( 0.39%)p99.99( 93.51%)d15.52( 6.09%) 0.0000 -0.0028 0.0626 0.0005 0.0047 -0.4118 -0.0047 -0.0152 0.7589 0.0021 -0.0010 -0.4351 -0.0063 -0.0212 -0.0223 0.1291 0.0552 -0.0723 -0.0428 0.1320 0.0302 0.1192 0.0262 492. (0.00179) RY*( 2) C 28 s( 7.95%)p10.53( 83.70%)d 1.05( 8.35%) 0.0000 0.0082 0.2818 0.0058 0.0090 -0.8151 -0.0333 0.0037 -0.3738 0.0046 -0.0090 0.1770 0.0145 0.1469 0.0212 0.1894 0.0786 0.0023 -0.0455 -0.0694 0.0084 -0.0715 -0.0858 493. (0.00063) RY*( 3) C 28 s( 46.83%)p 1.06( 49.76%)d 0.07( 3.41%) 0.0000 0.0114 0.6839 -0.0223 -0.0058 0.1979 0.0299 -0.0055 -0.2919 -0.0566 -0.0084 -0.5923 -0.1348 0.0236 -0.0912 -0.0785 -0.0345 0.0161 0.0463 0.0139 -0.0028 0.1003 0.0719 494. (0.00023) RY*( 4) C 28 s( 3.34%)p 5.46( 18.21%)d23.51( 78.45%) 0.0000 -0.0053 0.1818 -0.0165 -0.0020 0.0208 0.0348 -0.0075 0.0486 -0.1061 0.0018 0.3275 -0.2441 -0.2458 0.0547 0.0579 -0.1014 -0.1044 0.1649 0.1666 -0.0204 0.7028 -0.3838 495. (0.00016) RY*( 5) C 28 s( 6.63%)p 1.49( 9.89%)d12.59( 83.48%) 0.0000 -0.0077 0.2543 0.0398 0.0020 0.0867 -0.0114 0.0002 0.0609 0.0337 0.0209 0.2336 0.1771 0.0352 -0.1105 0.1295 -0.0922 -0.3018 0.0731 0.6623 -0.4083 -0.2852 0.1138 496. (0.00014) RY*( 6) C 28 s( 7.88%)p 5.15( 40.55%)d 6.55( 51.57%) 0.0000 -0.0101 0.2713 -0.0712 -0.0141 -0.0465 -0.0017 0.0002 0.2365 -0.2171 0.0063 0.3609 -0.4120 -0.0213 -0.0594 -0.4136 0.1186 0.4033 -0.2437 0.0802 0.0114 -0.1282 0.2856 497. (0.00010) RY*( 7) C 28 s( 11.67%)p 1.18( 13.80%)d 6.39( 74.53%) 0.0000 -0.0111 0.3413 -0.0084 0.0145 0.0813 0.0359 0.0197 0.2276 0.0917 0.0086 0.2630 0.0045 -0.0487 0.0325 -0.1273 0.0970 -0.6016 0.1954 -0.4223 0.3024 -0.2098 0.0496 498. (0.00006) RY*( 8) C 28 s( 1.15%)p36.47( 42.03%)d49.31( 56.82%) 499. (0.00004) RY*( 9) C 28 s( 10.58%)p 4.17( 44.16%)d 4.28( 45.27%) 500. (0.00003) RY*(10) C 28 s( 0.64%)p21.24( 13.57%)d99.99( 85.79%) 501. (0.00001) RY*(11) C 28 s( 2.45%)p31.58( 77.30%)d 8.27( 20.25%) 502. (0.00000) RY*(12) C 28 s( 1.23%)p 9.47( 11.63%)d70.95( 87.14%) 503. (0.00000) RY*(13) C 28 s( 97.39%)p 0.02( 2.10%)d 0.01( 0.51%) 504. (0.00000) RY*(14) C 28 s( 1.24%)p 7.52( 9.33%)d72.09( 89.43%) 505. (0.00000) RY*(15) C 28 s( 0.19%)p99.99( 76.56%)d99.99( 23.25%) 506. (0.00000) RY*(16) C 28 s( 0.14%)p18.91( 2.73%)d99.99( 97.12%) 507. (0.00000) RY*(17) C 28 s( 0.12%)p36.37( 4.26%)d99.99( 95.62%) 508. (0.00000) RY*(18) C 28 s( 0.24%)p29.73( 7.19%)d99.99( 92.57%) 509. (0.00101) RY*( 1) H 29 s( 94.98%)p 0.05( 5.02%) -0.0029 0.9745 -0.0044 0.1028 0.0422 0.1947 510. (0.00016) RY*( 2) H 29 s( 90.61%)p 0.10( 9.39%) 0.0012 0.0378 0.9512 0.1233 0.1121 -0.2571 511. (0.00014) RY*( 3) H 29 s( 7.58%)p12.20( 92.42%) 0.0025 -0.0211 0.2744 -0.7535 -0.2163 0.5566 512. (0.00012) RY*( 4) H 29 s( 1.58%)p62.23( 98.42%) -0.0026 0.1257 -0.0029 -0.0473 -0.9028 -0.4086 513. (0.00002) RY*( 5) H 29 s( 5.27%)p17.96( 94.73%) 514. (0.00189) RY*( 1) H 30 s( 98.33%)p 0.02( 1.67%) -0.0026 0.9916 0.0013 0.0397 0.1044 0.0652 515. (0.00017) RY*( 2) H 30 s( 68.49%)p 0.46( 31.51%) 0.0000 -0.0454 0.8263 0.2994 0.0105 0.4748 516. (0.00012) RY*( 3) H 30 s( 12.09%)p 7.27( 87.91%) -0.0010 0.0017 0.3476 -0.8674 0.3499 -0.0657 517. (0.00011) RY*( 4) H 30 s( 20.15%)p 3.96( 79.85%) 0.0019 0.0913 0.4395 0.0733 -0.4043 -0.7935 518. (0.00003) RY*( 5) H 30 s( 0.97%)p99.99( 99.03%) 519. (0.00161) RY*( 1) H 31 s( 96.93%)p 0.03( 3.07%) -0.0038 0.9845 -0.0032 -0.0199 0.0863 0.1512 520. (0.00020) RY*( 2) H 31 s( 84.61%)p 0.18( 15.39%) 0.0006 0.0593 0.9179 -0.1216 -0.3116 -0.2050 521. (0.00013) RY*( 3) H 31 s( 3.96%)p24.24( 96.04%) -0.0022 -0.0952 0.1748 0.4847 -0.2317 0.8196 522. (0.00012) RY*( 4) H 31 s( 12.05%)p 7.30( 87.95%) 0.0024 -0.0660 0.3408 0.3228 0.8802 -0.0224 523. (0.00002) RY*( 5) H 31 s( 2.47%)p39.43( 97.53%) 524. (0.00692) RY*( 1) C 32 s( 1.27%)p74.70( 94.66%)d 3.21( 4.07%) 0.0000 0.0328 0.1075 -0.0066 -0.0176 -0.4259 0.0025 0.0293 0.4974 0.0110 -0.0289 -0.7179 0.0176 0.0001 0.1551 -0.0491 -0.0106 0.0702 0.0586 0.0315 0.0260 0.0546 -0.0333 525. (0.00325) RY*( 2) C 32 s( 0.53%)p99.99( 94.09%)d10.17( 5.38%) 0.0000 0.0109 0.0718 0.0049 -0.0161 0.7757 -0.0418 -0.0026 0.5791 -0.0071 -0.0054 -0.0417 0.0058 0.0775 0.0031 -0.0383 -0.0758 0.0980 -0.0839 0.0243 -0.1430 0.0484 0.0235 526. (0.00258) RY*( 3) C 32 s( 26.09%)p 2.48( 64.65%)d 0.36( 9.26%) 0.0000 0.0089 0.5104 -0.0172 -0.0179 0.3103 0.0142 0.0208 -0.5387 -0.0099 -0.0036 -0.5064 0.0506 0.0966 -0.0804 -0.0173 0.0786 0.1316 -0.1045 0.0102 0.0420 -0.1529 0.1300 527. (0.00158) RY*( 4) C 32 s( 34.92%)p 0.74( 25.72%)d 1.13( 39.35%) 0.0000 -0.0058 0.5907 -0.0161 0.0020 -0.2671 -0.0102 -0.0011 0.2029 0.0094 -0.0295 0.3790 0.0053 0.5078 -0.1448 0.0247 0.0876 0.1437 -0.0801 0.1275 0.0399 0.2106 0.1312 528. (0.00062) RY*( 5) C 32 s( 24.80%)p 0.14( 3.52%)d 2.89( 71.68%) 0.0000 -0.0240 0.4968 -0.0243 0.0045 0.0554 0.0934 -0.0064 0.0117 -0.0478 -0.0016 0.1022 0.1021 -0.5528 0.1975 0.2216 -0.0656 -0.2793 0.2447 -0.1037 -0.0199 0.3884 -0.1374 529. (0.00054) RY*( 6) C 32 s( 1.79%)p 0.16( 0.28%)d54.62( 97.93%) 0.0000 -0.0071 0.1330 -0.0139 -0.0002 0.0043 0.0243 0.0076 0.0325 -0.0188 0.0051 0.0244 0.0110 0.0214 0.0766 -0.4016 -0.3323 -0.5787 -0.3331 0.3564 0.2833 -0.1709 -0.1372 530. (0.00043) RY*( 7) C 32 s( 5.70%)p 0.93( 5.32%)d15.62( 88.98%) 0.0000 -0.0225 0.2235 -0.0808 0.0070 -0.0821 0.0765 0.0091 0.1544 0.0747 -0.0084 0.0711 -0.0770 0.1024 -0.0427 0.1328 -0.0519 -0.2769 0.0421 -0.5501 -0.2557 -0.6323 -0.1042 531. (0.00035) RY*( 8) C 32 s( 0.23%)p51.73( 11.85%)d99.99( 87.92%) 0.0000 0.0182 -0.0240 0.0372 0.0102 0.0142 0.2405 0.0108 -0.0740 0.2017 0.0014 -0.0046 0.1187 0.0942 0.0163 -0.7059 0.0710 -0.0254 0.0336 -0.4863 -0.1068 0.3419 0.0133 532. (0.00029) RY*( 9) C 32 s( 3.04%)p 6.57( 19.98%)d25.30( 76.98%) 0.0000 0.0214 0.1709 0.0277 0.0057 -0.1525 -0.0743 0.0067 0.0637 -0.3291 -0.0100 0.1787 0.1628 -0.4624 -0.0105 -0.3654 0.0141 0.4291 -0.2295 0.1138 -0.3002 -0.2866 -0.0132 533. (0.00018) RY*(10) C 32 s( 0.21%)p99.99( 56.31%)d99.99( 43.48%) 0.0000 0.0037 0.0168 0.0420 -0.0048 0.0122 0.5348 -0.0094 0.1626 0.4800 -0.0029 0.0788 0.1176 -0.2873 -0.0987 0.0618 0.2700 0.0893 -0.0866 0.1267 0.3233 -0.2267 0.2801 534. (0.00006) RY*(11) C 32 s( 0.07%)p99.99( 16.34%)d99.99( 83.59%) 535. (0.00007) RY*(12) C 32 s( 0.54%)p10.61( 5.76%)d99.99( 93.70%) 536. (0.00007) RY*(13) C 32 s( 0.46%)p30.36( 13.95%)d99.99( 85.59%) 537. (0.00004) RY*(14) C 32 s( 0.24%)p33.48( 8.15%)d99.99( 91.60%) 538. (0.00004) RY*(15) C 32 s( 2.77%)p30.29( 83.92%)d 4.81( 13.31%) 539. (0.00001) RY*(16) C 32 s( 0.01%)p 1.00( 90.88%)d 0.10( 9.11%) 540. (0.00001) RY*(17) C 32 s( 97.35%)p 0.02( 1.77%)d 0.01( 0.87%) 541. (0.00001) RY*(18) C 32 s( 0.21%)p14.34( 2.98%)d99.99( 96.81%) 542. (0.00693) RY*( 1) C 33 s( 2.43%)p36.88( 89.53%)d 3.31( 8.04%) 0.0000 -0.0082 0.1556 0.0036 0.0236 0.8461 -0.0177 0.0130 0.1428 0.0157 0.0050 0.3965 -0.0213 0.0649 0.0713 0.0658 0.0355 -0.0414 0.2021 0.0070 0.1483 -0.0217 -0.0209 543. (0.00429) RY*( 2) C 33 s( 0.48%)p99.99( 96.12%)d 7.13( 3.40%) 0.0000 0.0000 0.0690 -0.0014 0.0002 -0.4136 0.0033 -0.0064 0.6328 0.0055 0.0009 0.6239 -0.0185 -0.0320 -0.0598 -0.0258 -0.0050 0.0348 -0.0339 0.0692 0.0921 -0.0731 -0.0879 544. (0.00391) RY*( 3) C 33 s( 0.04%)p99.99( 94.13%)d99.99( 5.83%) 0.0000 -0.0046 0.0185 0.0010 -0.0069 -0.1696 0.0113 0.0050 -0.7239 -0.0234 -0.0050 0.6219 0.0325 0.0348 0.1454 -0.0120 -0.1367 0.0489 0.0047 0.0303 -0.0685 -0.0539 -0.0787 545. (0.00196) RY*( 4) C 33 s( 91.90%)p 0.04( 3.85%)d 0.05( 4.25%) 0.0000 -0.0067 0.9586 -0.0055 -0.0129 -0.0924 0.0972 -0.0113 -0.0538 0.0288 -0.0101 -0.1183 0.0491 0.0958 -0.1155 0.0709 -0.0683 -0.0382 -0.0486 0.0335 -0.0457 -0.0557 0.0114 546. (0.00061) RY*( 5) C 33 s( 0.58%)p16.27( 9.37%)d99.99( 90.05%) 0.0000 -0.0014 0.0719 -0.0241 -0.0038 -0.1545 -0.0940 0.0009 -0.1043 -0.2181 -0.0042 0.0272 0.0422 -0.1350 -0.0256 -0.1785 0.2722 -0.5411 0.2609 -0.4170 0.4755 0.0824 0.0897 547. (0.00051) RY*( 6) C 33 s( 0.00%)p 1.00( 1.60%)d61.32( 98.39%) 0.0000 0.0044 0.0005 -0.0025 0.0059 0.0133 0.0677 -0.0012 0.0099 -0.0719 -0.0062 0.0461 0.0618 0.3721 0.1258 -0.2602 -0.0564 -0.1406 -0.3145 0.3845 0.2188 0.6095 0.2699 548. (0.00047) RY*( 7) C 33 s( 0.52%)p28.26( 14.68%)d99.99( 84.80%) 0.0000 -0.0017 0.0521 -0.0498 -0.0026 -0.0671 -0.1190 -0.0027 0.0811 0.2145 0.0008 -0.0778 -0.2636 -0.2489 0.5109 -0.0201 -0.2758 -0.4714 0.2792 0.3152 -0.2094 0.0250 -0.0673 549. (0.00030) RY*( 8) C 33 s( 0.53%)p17.79( 9.49%)d99.99( 89.98%) 0.0000 0.0109 0.0529 0.0491 -0.0002 0.0318 0.0532 0.0095 -0.0566 -0.2669 0.0047 0.0064 0.1281 -0.3269 -0.0676 -0.3772 0.4587 0.0958 0.1546 0.5398 -0.1308 -0.2347 0.1976 550. (0.00023) RY*( 9) C 33 s( 0.85%)p24.02( 20.49%)d92.20( 78.65%) 0.0000 0.0145 0.0867 0.0282 0.0078 -0.0709 -0.1151 -0.0096 -0.0147 0.3392 0.0132 -0.1038 -0.2455 0.2915 0.2826 -0.5259 0.1491 0.4055 0.2088 -0.1024 0.2471 -0.1022 -0.1812 551. (0.00013) RY*(10) C 33 s( 0.18%)p49.07( 8.87%)d99.99( 90.95%) 0.0000 -0.0043 -0.0090 0.0413 0.0052 -0.1840 0.1350 0.0043 -0.0351 0.1866 -0.0085 0.0093 -0.0178 0.1252 0.1294 0.5795 0.3651 0.1986 0.4586 0.1304 0.0961 0.2332 0.2785 552. (0.00012) RY*(11) C 33 s( 2.64%)p 0.47( 1.24%)d36.40( 96.12%) 0.0000 0.0196 0.1257 0.1011 -0.0011 0.0355 0.0137 0.0045 -0.0142 -0.0582 -0.0076 -0.0208 0.0830 -0.6037 0.1194 0.0159 0.0074 0.3253 -0.0536 -0.0483 0.1400 0.5403 -0.3995 553. (0.00009) RY*(12) C 33 s( 2.32%)p 2.27( 5.26%)d39.91( 92.42%) 554. (0.00007) RY*(13) C 33 s( 1.52%)p 6.91( 10.50%)d57.91( 87.98%) 555. (0.00005) RY*(14) C 33 s( 0.34%)p99.99( 60.78%)d99.99( 38.88%) 556. (0.00003) RY*(15) C 33 s( 1.29%)p57.10( 73.66%)d19.41( 25.05%) 557. (0.00001) RY*(16) C 33 s( 0.04%)p99.99( 98.46%)d37.04( 1.50%) 558. (0.00001) RY*(17) C 33 s( 94.28%)p 0.01( 0.74%)d 0.05( 4.98%) 559. (0.00001) RY*(18) C 33 s( 0.13%)p10.18( 1.34%)d99.99( 98.53%) 560. (0.00555) RY*( 1) C 34 s( 1.01%)p91.91( 93.08%)d 5.84( 5.91%) 0.0000 -0.0209 0.0974 -0.0142 -0.0188 -0.4728 0.0103 -0.0259 -0.8176 -0.0002 0.0038 0.1940 0.0050 -0.0063 -0.1105 -0.0285 0.1453 0.0405 0.0134 0.0022 0.1392 0.0227 0.0566 561. (0.00189) RY*( 2) C 34 s( 5.42%)p15.99( 86.73%)d 1.45( 7.84%) 0.0000 0.0160 0.2323 -0.0016 0.0151 -0.7836 -0.0651 -0.0099 0.3496 -0.0295 0.0136 -0.3489 -0.0618 -0.0298 0.0897 0.1878 -0.1266 0.0428 0.0414 0.0788 -0.0218 -0.0773 -0.0447 562. (0.00122) RY*( 3) C 34 s( 0.16%)p99.99( 85.17%)d91.24( 14.67%) 0.0000 -0.0069 0.0387 -0.0080 -0.0030 -0.2024 0.1285 -0.0014 0.3452 -0.0662 -0.0080 0.8189 0.0042 -0.1365 -0.0230 0.0442 -0.0036 0.1043 -0.0547 -0.2378 0.1546 -0.1767 0.0028 563. (0.00072) RY*( 4) C 34 s( 74.86%)p 0.10( 7.52%)d 0.24( 17.61%) 0.0000 -0.0106 0.8643 -0.0391 -0.0149 0.2069 0.1333 -0.0160 0.0215 0.0291 -0.0027 -0.0576 0.0976 0.1503 -0.1188 -0.0846 0.0630 -0.2046 0.1323 -0.1494 0.1488 -0.1341 0.0805 564. (0.00047) RY*( 5) C 34 s( 0.00%)p 1.00( 1.96%)d50.02( 98.04%) 0.0000 -0.0015 0.0056 0.0023 0.0021 0.0767 -0.0724 -0.0055 -0.0830 0.0337 -0.0090 -0.0180 0.0011 -0.3665 -0.1426 -0.1581 -0.1503 -0.1073 -0.1026 0.4304 0.0594 -0.6955 -0.2893 565. (0.00045) RY*( 6) C 34 s( 4.85%)p 2.67( 12.95%)d16.93( 82.19%) 0.0000 -0.0164 0.2197 -0.0046 -0.0149 0.1441 0.1138 -0.0130 -0.1534 -0.0912 -0.0021 0.2218 0.1200 -0.0963 0.1859 0.6479 -0.3223 -0.0330 0.0191 0.3686 -0.2865 0.1786 -0.0562 566. (0.00025) RY*( 7) C 34 s( 6.84%)p 1.76( 12.03%)d11.87( 81.14%) 0.0000 0.0099 0.2555 -0.0545 -0.0069 0.0534 -0.2088 -0.0027 0.0272 0.1095 -0.0049 0.0592 -0.2398 0.1077 -0.2186 -0.0983 0.0568 0.5664 -0.4662 0.1656 -0.3574 -0.0077 0.2137 567. (0.00017) RY*( 8) C 34 s( 2.10%)p17.41( 36.53%)d29.25( 61.37%) 0.0000 0.0218 0.1153 0.0849 0.0001 -0.0561 0.4928 0.0035 -0.0310 -0.0373 -0.0002 -0.0583 0.3370 -0.1941 0.3672 -0.4507 -0.0278 0.3056 -0.1034 0.0120 -0.1820 0.1571 -0.2742 568. (0.00012) RY*( 9) C 34 s( 7.28%)p 2.84( 20.68%)d 9.89( 72.04%) 0.0000 -0.0098 0.0005 0.2696 -0.0137 0.0545 -0.0719 0.0067 -0.0888 0.3575 -0.0161 0.0957 -0.2309 0.4208 0.4577 -0.0096 -0.1562 0.2918 0.3611 0.0219 0.0707 -0.2875 -0.0751 569. (0.00007) RY*(10) C 34 s( 0.22%)p63.87( 14.17%)d99.99( 85.61%) 570. (0.00003) RY*(11) C 34 s( 2.65%)p 7.24( 19.16%)d29.54( 78.20%) 571. (0.00003) RY*(12) C 34 s( 0.96%)p 7.28( 6.99%)d95.87( 92.05%) 572. (0.00003) RY*(13) C 34 s( 5.76%)p11.58( 66.62%)d 4.80( 27.63%) 573. (0.00000) RY*(14) C 34 s( 0.34%)p13.12( 4.49%)d99.99( 95.17%) 574. (0.00000) RY*(15) C 34 s( 8.60%)p 8.93( 76.77%)d 1.70( 14.63%) 575. (0.00000) RY*(16) C 34 s( 0.75%)p 9.80( 7.35%)d99.99( 91.90%) 576. (0.00000) RY*(17) C 34 s( 75.31%)p 0.26( 19.36%)d 0.07( 5.33%) 577. (0.00001) RY*(18) C 34 s( 3.01%)p 9.47( 28.53%)d22.72( 68.46%) 578. (0.00279) RY*( 1) H 35 s( 99.23%)p 0.01( 0.77%) -0.0028 0.9961 -0.0011 0.0670 0.0566 -0.0076 579. (0.00029) RY*( 2) H 35 s( 88.55%)p 0.13( 11.45%) 0.0028 0.0209 0.9408 -0.1113 -0.1820 0.2627 580. (0.00025) RY*( 3) H 35 s( 2.81%)p34.63( 97.19%) 0.0009 -0.0096 0.1673 0.4639 -0.4736 -0.7297 581. (0.00007) RY*( 4) H 35 s( 2.75%)p35.31( 97.25%) 582. (0.00004) RY*( 5) H 35 s( 6.69%)p13.95( 93.31%) 583. (0.00540) RY*( 1) C 36 s( 0.59%)p99.99( 89.16%)d17.26( 10.25%) 0.0000 -0.0268 0.0615 -0.0379 0.0174 -0.4803 -0.0070 -0.0212 0.5379 0.0097 0.0251 -0.6083 -0.0099 -0.0792 0.2434 -0.0669 -0.0364 0.0448 0.0938 0.0098 0.0087 0.0618 -0.1279 584. (0.00188) RY*( 2) C 36 s( 0.03%)p99.99( 99.84%)d 4.31( 0.13%) 0.0000 -0.0001 0.0175 -0.0010 -0.0276 -0.7057 0.1388 -0.0287 -0.6766 0.1410 -0.0046 -0.0389 0.0181 0.0005 -0.0040 0.0180 0.0132 0.0058 0.0173 0.0115 0.0150 0.0109 0.0008 585. (0.00106) RY*( 3) C 36 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0010 0.0025 0.0003 0.0009 -0.4265 -0.0862 0.0021 0.4064 0.0556 -0.0006 0.6907 0.1051 0.2011 -0.0746 -0.0258 -0.0139 -0.0942 0.0062 0.0351 0.0217 0.2932 -0.1044 586. (0.00073) RY*( 4) C 36 s( 56.61%)p 0.07( 3.76%)d 0.70( 39.63%) 0.0000 -0.0022 0.7524 -0.0042 0.0065 0.0899 -0.0383 -0.0062 -0.0753 0.0430 0.0030 0.1394 -0.0320 -0.3756 0.2720 0.2159 -0.0611 -0.1341 0.2309 -0.1342 -0.0493 0.1726 -0.0971 587. (0.00044) RY*( 5) C 36 s( 1.06%)p 0.67( 0.71%)d92.84( 98.23%) 0.0000 -0.0003 0.1018 0.0145 -0.0047 0.0472 -0.0185 0.0035 -0.0604 -0.0090 0.0057 -0.0265 -0.0015 -0.0633 0.1009 -0.3752 -0.2317 -0.5549 -0.2071 0.5585 0.3197 -0.0555 -0.0756 588. (0.00026) RY*( 6) C 36 s( 16.17%)p 0.25( 4.07%)d 4.93( 79.76%) 0.0000 -0.0214 0.3842 -0.1167 0.0136 -0.0577 0.0765 -0.0158 0.0645 -0.1290 0.0173 -0.0497 0.0865 0.6467 -0.0878 0.2195 -0.1694 -0.1025 0.1510 0.0016 0.0584 -0.4868 0.1454 589. (0.00018) RY*( 7) C 36 s( 0.09%)p99.99( 13.20%)d99.99( 86.71%) 0.0000 -0.0008 0.0243 -0.0177 -0.0004 0.0367 0.2654 -0.0018 0.0377 0.2349 0.0010 0.0029 0.0601 0.0247 0.0467 0.0815 -0.4832 0.0460 -0.3799 0.1332 -0.6702 0.0048 -0.1041 590. (0.00008) RY*( 8) C 36 s( 22.21%)p 0.03( 0.76%)d 3.47( 77.02%) 591. (0.00006) RY*( 9) C 36 s( 0.22%)p99.99( 55.88%)d99.99( 43.89%) 592. (0.00005) RY*(10) C 36 s( 2.18%)p 8.00( 17.47%)d36.78( 80.34%) 593. (0.00003) RY*(11) C 36 s( 0.13%)p99.99( 20.71%)d99.99( 79.16%) 594. (0.00003) RY*(12) C 36 s( 17.83%)p 2.16( 38.57%)d 2.45( 43.60%) 595. (0.00001) RY*(13) C 36 s( 7.08%)p10.32( 73.04%)d 2.81( 19.88%) 596. (0.00001) RY*(14) C 36 s( 4.15%)p16.18( 67.09%)d 6.94( 28.76%) 597. (0.00001) RY*(15) C 36 s( 4.11%)p 3.08( 12.69%)d20.22( 83.20%) 598. (0.00001) RY*(16) C 36 s( 65.09%)p 0.14( 9.00%)d 0.40( 25.91%) 599. (0.00000) RY*(17) C 36 s( 2.12%)p 3.31( 7.03%)d42.85( 90.85%) 600. (0.00000) RY*(18) C 36 s( 0.47%)p 5.38( 2.54%)d99.99( 96.99%) 601. (0.00187) RY*( 1) H 37 s( 99.07%)p 0.01( 0.93%) 0.0017 0.9953 0.0025 0.0470 -0.0541 0.0645 602. (0.00024) RY*( 2) H 37 s( 4.14%)p23.13( 95.86%) 0.0005 -0.0067 0.2035 -0.4752 0.3842 0.7649 603. (0.00021) RY*( 3) H 37 s( 88.64%)p 0.13( 11.36%) 0.0029 -0.0276 0.9411 0.2398 -0.2363 0.0171 604. (0.00006) RY*( 4) H 37 s( 0.01%)p 1.00( 99.99%) 605. (0.00004) RY*( 5) H 37 s( 8.16%)p11.25( 91.84%) 606. (0.00535) RY*( 1) C 38 s( 0.99%)p94.11( 92.70%)d 6.41( 6.32%) 0.0000 -0.0212 0.0959 -0.0142 0.0249 0.8127 -0.0041 0.0195 0.4053 -0.0143 0.0080 0.3178 0.0039 -0.0130 -0.0869 -0.0352 -0.0608 0.0297 -0.1561 -0.0038 -0.1562 0.0212 0.0195 607. (0.00189) RY*( 2) C 38 s( 7.36%)p11.33( 83.45%)d 1.25( 9.18%) 0.0000 0.0159 0.2709 0.0006 0.0095 -0.1638 0.0311 -0.0152 0.7533 0.0905 0.0146 -0.4788 -0.0369 0.0135 0.0743 0.0003 -0.0360 -0.1584 0.1426 -0.1643 0.0724 -0.0828 -0.0169 608. (0.00101) RY*( 3) C 38 s( 0.01%)p99.99( 86.74%)d99.99( 13.25%) 0.0000 -0.0011 0.0103 -0.0003 0.0026 -0.4675 0.0347 0.0013 0.3628 -0.0344 -0.0020 0.7126 -0.0832 -0.0441 0.0037 -0.1681 0.0507 -0.0861 0.0174 0.2176 -0.0710 -0.1883 0.0644 609. (0.00082) RY*( 4) C 38 s( 75.65%)p 0.13( 9.69%)d 0.19( 14.66%) 0.0000 -0.0144 0.8689 -0.0367 0.0171 -0.0454 -0.0157 0.0175 -0.2339 -0.1733 -0.0009 0.0541 0.0792 0.0716 -0.0677 0.2347 -0.1564 -0.0118 -0.0092 0.1387 -0.1376 -0.1246 0.0588 610. (0.00047) RY*( 5) C 38 s( 0.57%)p19.46( 11.12%)d99.99( 88.31%) 0.0000 -0.0144 0.0696 0.0257 0.0083 0.1416 0.0554 0.0130 -0.1707 -0.0689 0.0010 0.2221 0.0681 -0.2540 0.0101 -0.0012 0.1534 -0.3686 0.3787 -0.5768 0.2664 -0.3277 -0.0679 611. (0.00047) RY*( 6) C 38 s( 0.96%)p 1.80( 1.73%)d99.99( 97.31%) 0.0000 -0.0060 0.0978 -0.0014 0.0083 0.0483 0.0474 0.0046 -0.0649 -0.0038 -0.0051 0.0913 0.0091 0.4029 0.2087 -0.2291 -0.0437 -0.5618 -0.0211 0.0467 0.2639 0.5102 0.2542 612. (0.00028) RY*( 7) C 38 s( 4.63%)p 5.97( 27.63%)d14.64( 67.74%) 0.0000 0.0040 0.2142 -0.0196 0.0008 -0.0070 -0.1505 0.0088 -0.0755 0.3937 -0.0033 0.0045 -0.3047 0.2899 -0.4270 -0.3433 0.3308 0.2460 -0.1052 -0.1909 0.1955 -0.1065 0.1618 613. (0.00017) RY*( 8) C 38 s( 4.41%)p 6.30( 27.76%)d15.40( 67.83%) 0.0000 0.0236 0.2072 0.0239 -0.0006 -0.0368 0.0031 0.0017 0.0832 -0.4240 0.0015 0.0277 0.2980 -0.1687 0.1691 -0.3730 0.2931 0.4324 -0.0278 -0.0814 0.2712 0.3123 -0.1755 614. (0.00013) RY*( 9) C 38 s( 7.16%)p 1.93( 13.82%)d11.03( 79.02%) 0.0000 -0.0074 -0.0024 0.2675 -0.0071 0.0444 -0.2934 0.0173 -0.0253 0.0030 -0.0117 0.1186 -0.1871 0.4630 0.4502 -0.0885 -0.3239 0.2725 0.2692 -0.1514 -0.0244 -0.1459 -0.2625 615. (0.00009) RY*(10) C 38 s( 1.56%)p 8.21( 12.80%)d54.92( 85.64%) 616. (0.00003) RY*(11) C 38 s( 5.30%)p11.86( 62.86%)d 6.00( 31.83%) 617. (0.00003) RY*(12) C 38 s( 1.91%)p 9.11( 17.36%)d42.38( 80.73%) 618. (0.00003) RY*(13) C 38 s( 0.86%)p 5.75( 4.94%)d99.99( 94.20%) 619. (0.00000) RY*(14) C 38 s( 2.16%)p10.74( 23.25%)d34.46( 74.59%) 620. (0.00000) RY*(15) C 38 s( 3.00%)p31.49( 94.57%)d 0.81( 2.43%) 621. (0.00000) RY*(16) C 38 s( 0.35%)p16.91( 5.93%)d99.99( 93.72%) 622. (0.00001) RY*(17) C 38 s( 82.71%)p 0.16( 12.96%)d 0.05( 4.33%) 623. (0.00000) RY*(18) C 38 s( 0.55%)p19.68( 10.78%)d99.99( 88.68%) 624. (0.00314) RY*( 1) H 39 s( 99.30%)p 0.01( 0.70%) -0.0030 0.9965 -0.0004 -0.0483 -0.0684 -0.0019 625. (0.00027) RY*( 2) H 39 s( 78.64%)p 0.27( 21.36%) 0.0031 0.0154 0.8867 0.0942 0.1404 0.4301 626. (0.00027) RY*( 3) H 39 s( 9.07%)p10.03( 90.93%) 0.0014 0.0000 0.3012 0.5997 -0.4081 -0.6190 627. (0.00007) RY*( 4) H 39 s( 3.38%)p28.57( 96.62%) 628. (0.00004) RY*( 5) H 39 s( 9.63%)p 9.38( 90.37%) 629. (0.00732) RY*( 1) C 40 s( 0.02%)p99.99( 92.84%)d99.99( 7.15%) 0.0000 -0.0071 0.0093 0.0053 -0.0124 -0.3512 -0.0063 -0.0301 -0.7835 0.0189 -0.0050 0.4351 -0.0174 0.0172 0.0842 0.0695 -0.1703 -0.0456 0.0010 -0.0220 -0.1453 -0.0335 -0.0740 630. (0.00467) RY*( 2) C 40 s( 1.60%)p59.50( 95.00%)d 2.13( 3.40%) 0.0000 -0.0024 0.1263 0.0021 0.0067 0.3024 0.0285 0.0092 0.3321 -0.0187 -0.0116 0.8642 0.0080 -0.0095 0.0514 -0.0185 0.0531 0.0589 0.1243 -0.0292 0.0535 -0.0347 -0.0657 631. (0.00395) RY*( 3) C 40 s( 1.10%)p85.33( 94.28%)d 4.18( 4.62%) 0.0000 0.0031 0.1048 0.0078 -0.0138 0.8436 0.0019 0.0093 -0.4550 -0.0250 0.0076 -0.1469 0.0386 0.0927 0.1508 -0.0519 -0.0470 -0.0144 0.0186 -0.0169 0.0865 0.0258 0.0311 632. (0.00200) RY*( 4) C 40 s( 89.63%)p 0.03( 3.03%)d 0.08( 7.35%) 0.0000 -0.0096 0.9466 -0.0072 0.0148 -0.1081 -0.0268 0.0097 0.0255 -0.0887 -0.0048 -0.0896 0.0311 0.1341 -0.1268 0.0965 -0.0514 -0.0852 -0.0015 0.0335 -0.0294 -0.1238 0.0536 633. (0.00067) RY*( 5) C 40 s( 0.02%)p99.99( 9.46%)d99.99( 90.51%) 0.0000 -0.0010 0.0058 0.0139 0.0032 -0.1430 -0.2169 -0.0037 -0.0869 -0.0862 -0.0017 -0.0164 -0.1089 0.1178 0.0248 -0.4603 0.2308 -0.2096 0.2381 -0.4303 0.5309 -0.2338 -0.0564 634. (0.00052) RY*( 6) C 40 s( 0.10%)p12.33( 1.26%)d99.99( 98.63%) 0.0000 -0.0005 0.0319 0.0025 -0.0040 -0.0553 -0.0390 0.0028 -0.0172 -0.0690 0.0089 0.0147 -0.0517 0.3321 0.0778 0.1247 0.2646 0.2387 0.1807 -0.4578 -0.2238 0.5251 0.3993 635. (0.00045) RY*( 7) C 40 s( 0.41%)p47.77( 19.66%)d99.99( 79.93%) 0.0000 -0.0068 0.0494 -0.0404 0.0055 -0.0308 -0.2405 0.0024 0.1018 0.2133 0.0027 -0.0890 -0.2720 -0.1142 0.4847 0.3912 -0.1726 -0.2751 0.4609 0.0728 0.1103 0.1841 -0.1704 636. (0.00028) RY*( 8) C 40 s( 1.29%)p14.12( 18.20%)d62.48( 80.51%) 0.0000 0.0143 0.1109 0.0195 0.0042 -0.0271 -0.3145 -0.0055 0.0356 0.0667 0.0134 -0.0627 -0.2692 -0.0759 0.3052 -0.1747 -0.1834 0.7392 -0.1688 -0.0959 -0.0499 -0.1713 -0.1616 637. (0.00028) RY*( 9) C 40 s( 0.14%)p31.77( 4.42%)d99.99( 95.44%) 0.0000 0.0113 0.0342 -0.0099 0.0089 -0.0265 -0.1777 -0.0106 0.0080 0.1055 0.0000 0.0021 -0.0239 0.3789 -0.0463 -0.5381 0.0719 -0.0548 0.1706 0.4637 -0.2493 0.3420 -0.2963 638. (0.00013) RY*(10) C 40 s( 2.11%)p 3.50( 7.37%)d43.00( 90.53%) 0.0000 0.0040 0.0232 0.1432 -0.0113 0.0750 -0.1771 -0.0001 0.1486 -0.1069 -0.0095 0.0133 -0.0527 -0.1930 0.1217 -0.2723 -0.3365 -0.4478 -0.3140 -0.4075 -0.4331 0.1104 -0.0296 639. (0.00009) RY*(11) C 40 s( 6.25%)p 1.37( 8.57%)d13.63( 85.18%) 640. (0.00009) RY*(12) C 40 s( 0.33%)p50.59( 16.94%)d99.99( 82.72%) 641. (0.00006) RY*(13) C 40 s( 1.24%)p37.61( 46.59%)d42.12( 52.17%) 642. (0.00003) RY*(14) C 40 s( 0.22%)p99.99( 84.18%)d71.74( 15.60%) 643. (0.00003) RY*(15) C 40 s( 1.46%)p 0.82( 1.20%)d66.58( 97.34%) 644. (0.00000) RY*(16) C 40 s( 0.10%)p99.99( 95.62%)d42.41( 4.28%) 645. (0.00001) RY*(17) C 40 s( 93.95%)p 0.01( 0.60%)d 0.06( 5.44%) 646. (0.00001) RY*(18) C 40 s( 0.09%)p10.25( 0.92%)d99.99( 98.99%) 647. (0.00499) RY*( 1) C 41 s( 0.99%)p96.47( 95.10%)d 3.97( 3.91%) 0.0000 0.0016 0.0993 -0.0011 0.0017 -0.0539 -0.0157 0.0140 0.8018 -0.0109 -0.0162 -0.5501 0.0426 0.0293 0.0072 -0.0572 -0.0030 0.0911 -0.0815 -0.0580 0.0439 -0.1166 0.0331 648. (0.00213) RY*( 2) C 41 s( 11.65%)p 7.00( 81.49%)d 0.59( 6.86%) 0.0000 -0.0088 0.3411 -0.0068 -0.0018 0.2669 0.0370 0.0092 -0.5126 -0.1094 -0.0043 -0.6837 0.0058 -0.0568 0.0999 -0.0929 -0.0594 0.0817 -0.0947 0.1471 0.0058 -0.0438 -0.0636 649. (0.00185) RY*( 3) C 41 s( 5.04%)p15.42( 77.79%)d 3.40( 17.17%) 0.0000 -0.0142 0.2239 0.0105 -0.0045 -0.8488 0.0430 -0.0005 -0.1751 0.0013 -0.0040 -0.1538 0.0348 0.1788 -0.1945 0.2365 0.1194 -0.0329 0.0597 0.1308 0.0159 -0.0892 0.0416 650. (0.00084) RY*( 4) C 41 s( 69.53%)p 0.19( 13.30%)d 0.25( 17.17%) 0.0000 0.0023 0.8336 -0.0189 0.0023 0.0448 -0.0590 0.0087 0.1183 0.0209 -0.0040 0.3297 0.0654 -0.0276 0.1974 0.0658 -0.1298 -0.0781 -0.0156 -0.2470 -0.1222 -0.0629 -0.1567 651. (0.00061) RY*( 5) C 41 s( 1.43%)p15.37( 22.03%)d53.40( 76.54%) 0.0000 0.0030 0.1162 -0.0286 -0.0143 0.3188 0.2885 0.0045 0.0243 -0.0568 0.0076 -0.0442 -0.1713 0.2378 -0.4620 0.5248 0.2737 0.0867 0.0123 -0.2396 0.1653 0.2203 -0.0640 652. (0.00037) RY*( 6) C 41 s( 2.35%)p 6.98( 16.42%)d34.52( 81.23%) 0.0000 0.0048 0.1525 -0.0160 -0.0064 0.2536 0.1698 -0.0073 0.1073 0.2153 -0.0129 0.1040 0.0454 0.1560 -0.2725 -0.1366 0.2071 -0.2451 0.2471 0.5916 -0.1568 -0.3953 0.0155 653. (0.00033) RY*( 7) C 41 s( 1.90%)p 4.74( 9.00%)d46.89( 89.10%) 0.0000 -0.0006 0.1374 0.0113 0.0151 -0.0800 -0.0456 -0.0042 0.0486 -0.1762 0.0120 -0.0250 -0.2171 -0.1138 -0.3229 -0.4513 0.0643 -0.5722 -0.1619 0.0050 0.1584 0.4307 -0.0393 654. (0.00028) RY*( 8) C 41 s( 0.10%)p99.99( 18.33%)d99.99( 81.57%) 0.0000 0.0007 0.0075 0.0305 0.0031 -0.0480 0.0064 -0.0032 0.0047 0.2458 -0.0083 0.1195 0.3258 0.0112 -0.3028 -0.1852 -0.0282 0.3889 -0.4945 0.1739 0.0532 0.1097 -0.4979 655. (0.00018) RY*( 9) C 41 s( 1.62%)p19.48( 31.52%)d41.33( 66.86%) 0.0000 0.0007 0.1245 -0.0258 -0.0067 0.0703 -0.3961 -0.0090 0.1045 -0.3447 -0.0084 0.1525 -0.0134 0.1250 0.2553 0.1823 0.2234 0.1618 -0.0903 0.5216 0.3813 0.2076 0.0991 656. (0.00014) RY*(10) C 41 s( 0.05%)p99.99( 4.84%)d99.99( 95.11%) 0.0000 0.0014 0.0102 0.0188 0.0026 0.0279 0.0814 0.0021 0.0025 0.0223 0.0045 0.0327 0.1986 -0.6330 -0.0698 0.3301 0.1816 -0.1966 -0.4665 0.0599 -0.0158 -0.1812 0.3326 657. (0.00014) RY*(11) C 41 s( 3.79%)p 7.16( 27.17%)d18.20( 69.04%) 0.0000 0.0004 0.0992 0.1676 0.0018 0.0247 0.3362 -0.0043 0.0494 -0.2528 -0.0018 0.0883 0.2896 0.1277 -0.1758 -0.0532 -0.5085 0.1620 0.0039 0.1707 -0.1205 0.2719 0.4878 658. (0.00009) RY*(12) C 41 s( 1.41%)p38.45( 54.21%)d31.49( 44.38%) 659. (0.00007) RY*(13) C 41 s( 1.69%)p 3.37( 5.68%)d54.95( 92.63%) 660. (0.00004) RY*(14) C 41 s( 2.95%)p19.86( 58.56%)d13.06( 38.49%) 661. (0.00003) RY*(15) C 41 s( 0.44%)p38.81( 17.02%)d99.99( 82.54%) 662. (0.00002) RY*(16) C 41 s( 1.87%)p24.33( 45.55%)d28.08( 52.58%) 663. (0.00002) RY*(17) C 41 s( 4.57%)p 2.76( 12.64%)d18.10( 82.79%) 664. (0.00000) RY*(18) C 41 s( 88.64%)p 0.11( 9.54%)d 0.02( 1.82%) 665. (0.00553) RY*( 1) H 42 s( 99.75%)p 0.00( 0.25%) -0.0059 0.9987 0.0039 0.0015 -0.0277 0.0422 666. (0.00050) RY*( 2) H 42 s( 84.56%)p 0.18( 15.44%) -0.0073 -0.0225 0.9193 -0.0287 -0.3036 0.2478 667. (0.00022) RY*( 3) H 42 s( 1.66%)p59.29( 98.34%) -0.0013 0.0048 0.1287 -0.5098 0.7559 0.3900 668. (0.00018) RY*( 4) H 42 s( 1.76%)p55.77( 98.24%) -0.0007 0.0036 0.1327 0.8575 0.4646 0.1767 669. (0.00006) RY*( 5) H 42 s( 12.29%)p 7.13( 87.71%) 670. (0.00297) RY*( 1) C 43 s( 0.07%)p99.99( 93.63%)d91.00( 6.30%) 0.0000 -0.0008 0.0263 0.0013 -0.0050 0.0328 -0.0079 -0.0115 0.9503 -0.0165 0.0091 -0.1770 -0.0129 -0.1503 -0.0268 -0.0187 0.0339 0.1394 0.0248 -0.0909 -0.0629 -0.0609 -0.0472 671. (0.00223) RY*( 2) C 43 s( 0.96%)p94.98( 91.19%)d 8.17( 7.85%) 0.0000 0.0013 0.0980 0.0003 0.0094 -0.7146 0.0103 0.0017 -0.0845 0.0061 0.0114 -0.6271 -0.0228 0.0655 -0.0135 0.0511 0.0308 0.0347 -0.0351 0.1916 0.0115 -0.1471 -0.0974 672. (0.00132) RY*( 3) C 43 s( 49.33%)p 1.01( 50.01%)d 0.01( 0.66%) 0.0000 0.0111 0.7020 -0.0187 -0.0124 -0.4069 -0.0473 0.0059 0.0951 0.0321 0.0089 0.5648 0.0546 -0.0288 0.0051 -0.0271 -0.0187 0.0205 0.0121 0.0422 -0.0332 -0.0193 0.0284 673. (0.00057) RY*( 4) C 43 s( 44.08%)p 1.15( 50.76%)d 0.12( 5.16%) 0.0000 -0.0137 0.6638 0.0022 0.0028 0.5149 -0.0457 -0.0002 -0.1419 0.0985 -0.0028 -0.4514 0.0827 -0.1462 0.0487 0.1275 -0.0325 -0.0156 0.0170 -0.0060 0.0014 -0.0967 -0.0246 674. (0.00024) RY*( 5) C 43 s( 0.87%)p 9.43( 8.17%)d99.99( 90.96%) 0.0000 0.0002 0.0910 -0.0198 -0.0011 0.0198 -0.1411 -0.0047 -0.0404 0.1183 0.0073 -0.0881 0.1948 0.3322 -0.2125 -0.3525 0.1363 0.4892 -0.4019 -0.2706 0.1681 0.3219 -0.0728 675. (0.00018) RY*( 6) C 43 s( 0.66%)p 7.90( 5.19%)d99.99( 94.15%) 0.0000 -0.0015 0.0687 -0.0430 0.0131 0.1559 -0.0414 0.0097 0.1330 -0.0606 0.0059 -0.0119 0.0639 0.6814 -0.4336 0.0027 0.0319 -0.1675 0.2033 0.3982 -0.1697 -0.0859 0.1554 676. (0.00013) RY*( 7) C 43 s( 0.84%)p34.89( 29.19%)d83.62( 69.97%) 0.0000 -0.0009 0.0335 0.0851 0.0188 0.0128 0.3346 -0.0119 -0.0068 0.0861 0.0050 0.0865 -0.4054 0.2657 -0.1619 0.4954 -0.1267 0.2465 -0.1560 -0.3195 0.1906 -0.3433 0.0044 677. (0.00009) RY*( 8) C 43 s( 0.40%)p26.28( 10.53%)d99.99( 89.07%) 678. (0.00004) RY*( 9) C 43 s( 1.51%)p 8.92( 13.47%)d56.31( 85.02%) 679. (0.00005) RY*(10) C 43 s( 0.60%)p21.45( 12.88%)d99.99( 86.52%) 680. (0.00002) RY*(11) C 43 s( 1.01%)p92.20( 93.00%)d 5.94( 5.99%) 681. (0.00001) RY*(12) C 43 s( 0.41%)p31.03( 12.65%)d99.99( 86.94%) 682. (0.00000) RY*(13) C 43 s( 96.73%)p 0.02( 2.14%)d 0.01( 1.13%) 683. (0.00000) RY*(14) C 43 s( 0.16%)p35.22( 5.76%)d99.99( 94.08%) 684. (0.00001) RY*(15) C 43 s( 1.05%)p89.41( 93.85%)d 4.86( 5.10%) 685. (0.00001) RY*(16) C 43 s( 0.00%)p 1.00( 1.79%)d54.85( 98.21%) 686. (0.00001) RY*(17) C 43 s( 0.66%)p 7.07( 4.69%)d99.99( 94.65%) 687. (0.00001) RY*(18) C 43 s( 0.68%)p31.33( 21.39%)d99.99( 77.92%) 688. (0.00189) RY*( 1) H 44 s( 98.61%)p 0.01( 1.39%) -0.0030 0.9930 0.0038 0.0659 0.0052 -0.0975 689. (0.00029) RY*( 2) H 44 s( 68.11%)p 0.47( 31.89%) 0.0006 -0.0456 0.8240 0.5019 -0.2365 -0.1054 690. (0.00017) RY*( 3) H 44 s( 0.24%)p99.99( 99.76%) -0.0005 0.0154 0.0469 -0.5130 -0.8250 -0.2321 691. (0.00011) RY*( 4) H 44 s( 31.54%)p 2.17( 68.46%) 0.0010 0.0726 0.5569 -0.6704 0.3578 0.3272 692. (0.00003) RY*( 5) H 44 s( 1.52%)p64.70( 98.48%) 693. (0.00284) RY*( 1) H 45 s( 99.05%)p 0.01( 0.95%) -0.0021 0.9953 -0.0007 0.0748 0.0473 -0.0404 694. (0.00030) RY*( 2) H 45 s( 76.30%)p 0.31( 23.70%) -0.0018 0.0087 0.8734 0.2015 -0.4395 0.0566 695. (0.00013) RY*( 3) H 45 s( 11.32%)p 7.83( 88.68%) 0.0024 0.0364 0.3345 -0.4791 0.5253 0.6175 696. (0.00009) RY*( 4) H 45 s( 11.07%)p 8.03( 88.93%) 697. (0.00005) RY*( 5) H 45 s( 2.27%)p43.00( 97.73%) 698. (0.00327) RY*( 1) H 46 s( 99.49%)p 0.01( 0.51%) -0.0009 0.9974 -0.0005 0.0067 -0.0256 -0.0667 699. (0.00024) RY*( 2) H 46 s( 40.89%)p 1.45( 59.11%) -0.0012 0.0054 0.6394 0.7555 0.0551 0.1318 700. (0.00012) RY*( 3) H 46 s( 49.86%)p 1.01( 50.14%) 0.0053 0.0134 0.7059 -0.6227 0.3371 0.0032 701. (0.00013) RY*( 4) H 46 s( 0.32%)p99.99( 99.68%) -0.0014 0.0552 0.0136 -0.1515 -0.3192 0.9338 702. (0.00005) RY*( 5) H 46 s( 9.46%)p 9.57( 90.54%) 703. (0.00302) RY*( 1) C 47 s( 0.52%)p99.99( 92.82%)d12.71( 6.66%) 0.0000 0.0003 0.0723 0.0020 -0.0127 0.8734 0.0025 -0.0048 -0.0092 0.0059 0.0039 -0.4059 -0.0186 -0.2176 -0.0407 -0.0693 -0.0304 0.0941 0.0475 0.0008 0.0234 0.0117 -0.0049 704. (0.00206) RY*( 2) C 47 s( 1.38%)p66.33( 91.40%)d 5.24( 7.22%) 0.0000 0.0073 0.1171 0.0028 0.0069 -0.4164 0.0102 0.0014 -0.0160 0.0159 0.0121 -0.8589 -0.0466 0.0778 0.0274 0.0314 0.0006 0.2306 0.0771 0.0478 0.0369 -0.0347 0.0209 705. (0.00061) RY*( 3) C 47 s( 52.31%)p 0.86( 45.13%)d 0.05( 2.55%) 0.0000 0.0115 0.7229 -0.0182 -0.0014 -0.0345 0.0495 -0.0139 -0.6517 -0.1066 -0.0039 0.0898 0.0583 -0.0675 -0.0266 -0.0276 -0.0094 -0.0444 -0.0797 -0.0965 -0.0067 -0.0152 -0.0390 706. (0.00023) RY*( 4) C 47 s( 2.40%)p 4.29( 10.29%)d36.44( 87.32%) 0.0000 -0.0058 0.1546 -0.0035 -0.0111 -0.1576 -0.0243 0.0091 0.2691 -0.0563 -0.0076 0.0137 -0.0375 -0.6185 0.4402 -0.2725 0.1293 0.0189 -0.1282 -0.0680 0.0658 0.3696 -0.2085 707. (0.00019) RY*( 5) C 47 s( 1.08%)p32.23( 34.68%)d59.71( 64.24%) 0.0000 0.0034 -0.0653 0.0805 -0.0031 0.0388 -0.0211 0.0072 -0.2250 0.5296 0.0055 0.0994 -0.0617 0.2117 -0.0929 -0.1181 0.1176 0.4291 -0.1116 0.2948 0.0204 0.4473 -0.2779 708. (0.00014) RY*( 6) C 47 s( 10.15%)p 1.97( 20.01%)d 6.88( 69.84%) 0.0000 -0.0071 0.3184 -0.0085 0.0040 0.0441 -0.0984 0.0018 0.4075 -0.1311 -0.0170 -0.0174 0.0682 0.3176 -0.3149 0.2089 -0.1272 -0.0536 -0.0498 -0.3711 0.2655 0.4163 -0.2273 709. (0.00014) RY*( 7) C 47 s( 15.72%)p 0.86( 13.56%)d 4.50( 70.73%) 0.0000 -0.0119 0.3962 -0.0083 0.0104 0.0119 0.0731 0.0236 0.3548 0.0394 0.0130 0.0411 0.0121 -0.0626 -0.0363 0.2935 -0.1823 -0.1049 -0.0789 0.7057 -0.2553 -0.0109 0.0458 710. (0.00009) RY*( 8) C 47 s( 0.83%)p33.60( 27.75%)d86.48( 71.42%) 711. (0.00005) RY*( 9) C 47 s( 0.70%)p36.34( 25.36%)d99.99( 73.95%) 712. (0.00003) RY*(10) C 47 s( 10.56%)p 1.53( 16.15%)d 6.94( 73.29%) 713. (0.00001) RY*(11) C 47 s( 4.69%)p 6.30( 29.52%)d14.04( 65.79%) 714. (0.00000) RY*(12) C 47 s( 0.18%)p13.04( 2.33%)d99.99( 97.49%) 715. (0.00001) RY*(13) C 47 s( 0.24%)p99.99( 94.89%)d20.04( 4.87%) 716. (0.00001) RY*(14) C 47 s( 0.12%)p99.99( 85.19%)d99.99( 14.70%) 717. (0.00000) RY*(15) C 47 s( 98.04%)p 0.01( 1.47%)d 0.00( 0.49%) 718. (0.00000) RY*(16) C 47 s( 0.99%)p 3.64( 3.59%)d96.68( 95.42%) 719. (0.00001) RY*(17) C 47 s( 0.15%)p32.28( 4.82%)d99.99( 95.03%) 720. (0.00000) RY*(18) C 47 s( 0.00%)p 1.00( 1.34%)d73.37( 98.65%) 721. (0.00204) RY*( 1) H 48 s( 99.08%)p 0.01( 0.92%) -0.0022 0.9954 0.0001 -0.0254 0.0883 0.0281 722. (0.00019) RY*( 2) H 48 s( 72.70%)p 0.38( 27.30%) 0.0018 0.0114 0.8526 -0.1945 -0.0310 -0.4839 723. (0.00013) RY*( 3) H 48 s( 16.02%)p 5.24( 83.98%) -0.0025 -0.0634 0.3952 0.3846 0.6667 0.4974 724. (0.00011) RY*( 4) H 48 s( 11.89%)p 7.41( 88.11%) -0.0023 0.0447 0.3420 0.0402 -0.6930 0.6318 725. (0.00005) RY*( 5) H 48 s( 0.33%)p99.99( 99.67%) 726. (0.00217) RY*( 1) H 49 s( 98.85%)p 0.01( 1.15%) -0.0021 0.9942 0.0010 0.0114 0.0998 0.0376 727. (0.00017) RY*( 2) H 49 s( 90.12%)p 0.11( 9.88%) -0.0020 -0.0213 0.9491 0.1660 0.2332 -0.1300 728. (0.00012) RY*( 3) H 49 s( 0.65%)p99.99( 99.35%) 0.0001 0.0791 -0.0167 0.4963 -0.6160 -0.6064 729. (0.00010) RY*( 4) H 49 s( 8.80%)p10.36( 91.20%) 0.0006 0.0524 0.2920 -0.1766 -0.7274 0.5931 730. (0.00005) RY*( 5) H 49 s( 1.60%)p61.60( 98.40%) 731. (0.00153) RY*( 1) H 50 s( 97.18%)p 0.03( 2.82%) -0.0038 0.9858 -0.0034 0.0245 0.1624 -0.0346 732. (0.00021) RY*( 2) H 50 s( 68.33%)p 0.46( 31.67%) 0.0000 0.0445 0.8254 -0.5218 -0.1924 -0.0862 733. (0.00012) RY*( 3) H 50 s( 1.27%)p78.03( 98.73%) 0.0019 0.1112 0.0171 0.4035 -0.8191 -0.3919 734. (0.00010) RY*( 4) H 50 s( 28.35%)p 2.53( 71.65%) 0.0042 -0.0256 0.5318 0.7119 0.1515 0.4322 735. (0.00002) RY*( 5) H 50 s( 4.89%)p19.44( 95.11%) 736. (0.00606) RY*( 1) C 51 s( 2.74%)p34.26( 93.80%)d 1.26( 3.46%) 0.0000 -0.0020 0.1654 -0.0054 -0.0233 -0.7786 0.0467 0.0084 0.1268 -0.0192 -0.0204 -0.5584 0.0179 0.0712 0.0135 -0.0852 0.0677 0.1206 -0.0284 0.0208 0.0249 0.0219 -0.0252 737. (0.00227) RY*( 2) C 51 s( 0.27%)p99.99( 93.58%)d22.55( 6.15%) 0.0000 -0.0075 0.0517 0.0017 0.0034 -0.4148 -0.0508 -0.0016 0.4890 0.0184 -0.0076 0.7120 0.1211 0.0096 0.0053 -0.1461 0.0175 -0.0817 0.0124 0.1241 0.0406 -0.1248 0.0167 738. (0.00179) RY*( 3) C 51 s( 0.77%)p99.99( 89.52%)d12.69( 9.72%) 0.0000 -0.0184 0.0853 0.0066 -0.0099 0.3933 0.0683 0.0031 0.7896 -0.0602 -0.0070 -0.3253 0.0523 0.1800 -0.0842 -0.0656 -0.0838 -0.0058 -0.0406 -0.1721 0.0026 -0.1062 0.0615 739. (0.00067) RY*( 4) C 51 s( 1.32%)p12.16( 16.11%)d62.34( 82.57%) 0.0000 -0.0035 0.1138 0.0168 -0.0093 0.1432 0.3360 -0.0074 0.1015 0.1247 -0.0012 0.0287 0.0279 -0.1164 0.5186 -0.1113 0.4315 0.2393 0.1990 0.0494 0.2776 0.2001 -0.3581 740. (0.00061) RY*( 5) C 51 s( 74.08%)p 0.17( 12.38%)d 0.18( 13.54%) 0.0000 0.0026 0.8605 -0.0188 -0.0086 0.0931 0.0457 0.0109 -0.2078 -0.2391 -0.0076 0.0916 0.0641 0.1752 -0.0882 -0.0908 -0.0280 -0.1049 0.1426 -0.0520 0.1703 -0.0173 0.1568 741. (0.00041) RY*( 6) C 51 s( 0.86%)p 8.38( 7.25%)d99.99( 91.89%) 0.0000 -0.0002 0.0929 0.0037 0.0072 -0.0474 -0.1121 -0.0050 -0.0046 0.0608 -0.0107 0.0830 0.2164 -0.2688 0.2313 0.3270 -0.1459 0.4411 -0.3492 -0.4385 0.2629 -0.1360 0.2619 742. (0.00026) RY*( 7) C 51 s( 5.71%)p 5.13( 29.30%)d11.39( 64.99%) 0.0000 -0.0037 0.2389 -0.0029 0.0025 0.0263 0.2146 -0.0015 0.0200 0.4907 0.0064 -0.0701 0.0083 -0.0294 0.2822 0.2235 0.0205 -0.4397 -0.4316 0.2743 -0.1923 -0.0925 0.1363 743. (0.00025) RY*( 8) C 51 s( 3.12%)p 8.44( 26.33%)d22.60( 70.55%) 0.0000 -0.0018 0.1764 0.0092 0.0072 -0.0345 -0.1351 -0.0043 0.0411 0.3612 -0.0071 0.0370 0.3320 0.0512 -0.3490 0.3979 -0.0125 -0.0262 0.1450 -0.2260 -0.1360 0.2029 -0.5386 744. (0.00022) RY*( 9) C 51 s( 0.92%)p 5.05( 4.63%)d99.99( 94.46%) 0.0000 -0.0033 0.0778 0.0557 -0.0046 0.0506 0.0100 -0.0206 0.1548 -0.0791 0.0117 -0.0770 -0.0829 -0.3524 -0.2605 0.4437 -0.0698 0.1914 0.1822 0.6355 0.2622 -0.0101 0.0909 745. (0.00015) RY*(10) C 51 s( 0.42%)p 9.61( 4.00%)d99.99( 95.58%) 0.0000 0.0012 0.0641 -0.0066 -0.0038 0.0248 0.1452 0.0107 -0.1069 0.0460 0.0100 -0.0604 -0.0295 -0.2819 -0.1098 -0.1958 -0.0878 0.0218 0.0142 -0.0293 -0.0037 -0.8084 -0.4040 746. (0.00012) RY*(11) C 51 s( 0.93%)p15.99( 14.95%)d89.98( 84.12%) 0.0000 -0.0006 -0.0402 0.0879 -0.0012 0.0231 0.1443 -0.0093 0.0025 -0.1205 0.0081 -0.0620 0.3310 -0.5519 -0.3584 -0.2917 0.2668 -0.2953 -0.2626 -0.1067 0.1378 0.2447 0.0737 747. (0.00012) RY*(12) C 51 s( 0.53%)p99.99( 57.24%)d79.27( 42.23%) 0.0000 -0.0020 0.0702 -0.0199 0.0082 -0.0995 0.4477 -0.0034 0.0757 -0.1345 -0.0035 0.1575 -0.5598 -0.1043 -0.2269 0.3022 0.2722 0.0612 -0.0351 -0.3275 -0.2801 0.0240 0.0571 748. (0.00006) RY*(13) C 51 s( 14.07%)p 3.49( 49.14%)d 2.61( 36.79%) 749. (0.00004) RY*(14) C 51 s( 1.24%)p25.09( 31.02%)d54.80( 67.74%) 750. (0.00001) RY*(15) C 51 s( 0.26%)p79.48( 20.40%)d99.99( 79.34%) 751. (0.00002) RY*(16) C 51 s( 0.39%)p34.39( 13.57%)d99.99( 86.04%) 752. (0.00002) RY*(17) C 51 s( 7.37%)p 3.55( 26.16%)d 9.02( 66.47%) 753. (0.00000) RY*(18) C 51 s( 85.01%)p 0.13( 10.85%)d 0.05( 4.14%) 754. (0.00749) RY*( 1) H 52 s( 99.92%)p 0.00( 0.08%) 0.0008 0.9996 -0.0001 -0.0003 0.0225 -0.0172 755. (0.00032) RY*( 2) H 52 s( 83.77%)p 0.19( 16.23%) -0.0042 -0.0009 0.9153 0.2545 0.2174 0.2242 756. (0.00020) RY*( 3) H 52 s( 0.88%)p99.99( 99.12%) -0.0018 -0.0049 0.0934 0.5904 -0.3317 -0.7298 757. (0.00015) RY*( 4) H 52 s( 13.79%)p 6.25( 86.21%) 0.0026 0.0121 0.3712 -0.6271 -0.6665 -0.1570 758. (0.00008) RY*( 5) H 52 s( 1.66%)p59.20( 98.34%) 759. (0.00294) RY*( 1) C 53 s( 1.31%)p69.54( 90.76%)d 6.08( 7.94%) 0.0000 -0.0030 0.1141 0.0041 0.0159 -0.3434 -0.0217 0.0088 -0.6035 0.0091 0.0074 -0.6514 0.0125 -0.1046 -0.0136 -0.1274 0.0149 0.1413 0.0315 -0.0530 -0.0311 0.1577 0.0466 760. (0.00223) RY*( 2) C 53 s( 8.76%)p 9.74( 85.37%)d 0.67( 5.87%) 0.0000 0.0080 0.2959 0.0037 0.0045 -0.0095 -0.0179 -0.0114 0.7148 0.0144 0.0043 -0.5848 -0.0045 0.1231 0.1022 -0.1569 0.0009 -0.0269 -0.0118 -0.0423 -0.0407 0.0335 0.0553 761. (0.00066) RY*( 3) C 53 s( 46.75%)p 1.08( 50.57%)d 0.06( 2.68%) 0.0000 0.0104 0.6832 -0.0259 0.0094 0.6551 0.1082 -0.0042 -0.2518 -0.0030 -0.0114 0.0071 -0.0319 -0.0600 -0.0463 -0.0504 0.0578 -0.0501 0.0713 0.0032 0.0679 -0.0129 -0.0532 762. (0.00027) RY*( 4) C 53 s( 9.37%)p 2.16( 20.26%)d 7.51( 70.37%) 0.0000 -0.0065 0.3053 -0.0215 0.0004 -0.2917 0.2121 0.0051 0.1217 -0.1155 0.0020 0.2068 -0.0391 -0.5309 0.2333 -0.0130 0.1161 0.4475 -0.3088 0.0523 0.0887 -0.1876 0.1114 763. (0.00019) RY*( 5) C 53 s( 3.94%)p 2.82( 11.10%)d21.55( 84.96%) 0.0000 -0.0078 0.1975 0.0186 -0.0110 -0.2391 -0.0351 0.0142 0.1061 0.0564 0.0029 0.1838 -0.0639 -0.2076 0.1036 0.1026 0.0519 -0.1726 0.1708 -0.1318 0.1112 0.6853 -0.4735 764. (0.00016) RY*( 6) C 53 s( 0.37%)p84.42( 31.18%)d99.99( 68.46%) 0.0000 0.0010 -0.0226 0.0564 -0.0044 0.1783 -0.4952 -0.0084 -0.0344 0.1385 0.0201 0.0469 0.1082 0.1509 0.1985 0.0441 -0.0280 0.3482 -0.2735 -0.6013 0.2177 0.0986 0.0712 765. (0.00011) RY*( 7) C 53 s( 21.52%)p 1.37( 29.48%)d 2.28( 49.00%) 0.0000 -0.0135 0.4632 -0.0205 -0.0148 -0.4775 0.1016 -0.0109 -0.0435 0.0262 0.0065 0.2149 -0.0854 0.4320 -0.2046 0.2194 -0.1426 -0.1512 0.0740 -0.2974 0.0165 -0.2039 0.1857 766. (0.00007) RY*( 8) C 53 s( 0.48%)p50.55( 24.25%)d99.99( 75.27%) 767. (0.00005) RY*( 9) C 53 s( 5.70%)p 5.60( 31.94%)d10.94( 62.36%) 768. (0.00002) RY*(10) C 53 s( 0.17%)p99.99( 24.87%)d99.99( 74.96%) 769. (0.00000) RY*(11) C 53 s( 97.91%)p 0.01( 1.42%)d 0.01( 0.67%) 770. (0.00000) RY*(12) C 53 s( 0.12%)p19.48( 2.34%)d99.99( 97.54%) 771. (0.00001) RY*(13) C 53 s( 1.29%)p68.91( 89.12%)d 7.41( 9.59%) 772. (0.00000) RY*(14) C 53 s( 0.06%)p99.99( 6.23%)d99.99( 93.71%) 773. (0.00001) RY*(15) C 53 s( 0.11%)p99.99( 72.12%)d99.99( 27.76%) 774. (0.00000) RY*(16) C 53 s( 0.44%)p17.06( 7.47%)d99.99( 92.09%) 775. (0.00001) RY*(17) C 53 s( 0.38%)p20.21( 7.69%)d99.99( 91.93%) 776. (0.00001) RY*(18) C 53 s( 1.36%)p10.41( 14.14%)d62.16( 84.50%) 777. (0.00173) RY*( 1) H 54 s( 97.72%)p 0.02( 2.28%) -0.0036 0.9885 0.0011 -0.1481 0.0281 0.0065 778. (0.00024) RY*( 2) H 54 s( 67.15%)p 0.49( 32.85%) 0.0006 -0.0274 0.8190 -0.1103 0.2327 0.5121 779. (0.00014) RY*( 3) H 54 s( 26.69%)p 2.75( 73.31%) 0.0000 0.0838 0.5097 0.5244 -0.0501 -0.6750 780. (0.00011) RY*( 4) H 54 s( 6.37%)p14.70( 93.63%) 0.0009 -0.0456 0.2482 -0.4668 -0.8393 -0.1185 781. (0.00002) RY*( 5) H 54 s( 2.10%)p46.64( 97.90%) 782. (0.00204) RY*( 1) H 55 s( 98.94%)p 0.01( 1.06%) -0.0027 0.9947 0.0018 -0.0870 -0.0449 0.0323 783. (0.00021) RY*( 2) H 55 s( 42.72%)p 1.34( 57.28%) -0.0002 -0.0348 0.6527 -0.2807 0.2676 0.6499 784. (0.00011) RY*( 3) H 55 s( 22.99%)p 3.35( 77.01%) -0.0011 -0.0227 0.4789 -0.5172 0.0084 -0.7090 785. (0.00008) RY*( 4) H 55 s( 34.69%)p 1.88( 65.31%) 786. (0.00003) RY*( 5) H 55 s( 0.70%)p99.99( 99.30%) 787. (0.00237) RY*( 1) H 56 s( 98.59%)p 0.01( 1.41%) -0.0017 0.9929 -0.0025 -0.0798 0.0363 0.0802 788. (0.00019) RY*( 2) H 56 s( 84.86%)p 0.18( 15.14%) 0.0022 0.0479 0.9199 0.3075 -0.1300 -0.2000 789. (0.00013) RY*( 3) H 56 s( 0.10%)p99.99( 99.90%) 0.0001 -0.0160 0.0272 -0.1816 -0.8887 0.4198 790. (0.00011) RY*( 4) H 56 s( 5.44%)p17.39( 94.56%) 0.0048 -0.0437 0.2290 -0.9031 0.0222 -0.3600 791. (0.00004) RY*( 5) H 56 s( 11.03%)p 8.06( 88.97%) 792. (0.00301) RY*( 1) C 57 s( 0.57%)p99.99( 93.40%)d10.52( 6.03%) 0.0000 0.0004 0.0757 -0.0006 0.0140 -0.8688 -0.0075 0.0073 -0.2376 0.0051 -0.0001 0.3496 0.0070 -0.1156 -0.0245 -0.1684 -0.0706 0.0198 0.0013 0.0500 0.0219 0.0976 0.0098 793. (0.00185) RY*( 2) C 57 s( 9.58%)p 8.62( 82.56%)d 0.82( 7.86%) 0.0000 0.0109 0.3094 0.0017 0.0032 -0.2746 -0.0281 -0.0104 0.8462 0.0172 0.0065 -0.1809 -0.0095 0.0582 -0.0108 -0.1159 -0.0737 0.1256 0.0163 -0.1524 -0.0165 -0.1004 -0.0814 794. (0.00051) RY*( 3) C 57 s( 37.61%)p 1.49( 56.01%)d 0.17( 6.38%) 0.0000 0.0105 0.6122 -0.0358 -0.0019 0.2818 0.0785 0.0092 0.0674 0.0024 0.0122 0.6623 0.1762 0.0297 -0.0025 0.1433 0.0493 -0.0377 -0.0101 -0.0101 0.0918 0.1149 0.1292 795. (0.00022) RY*( 4) C 57 s( 4.30%)p 3.96( 16.99%)d18.32( 78.71%) 0.0000 -0.0044 0.2059 -0.0229 0.0032 0.0223 0.0844 0.0072 -0.0256 0.0557 0.0011 -0.2911 0.2716 -0.0827 -0.0129 -0.1687 0.2079 -0.0671 0.0850 0.2606 -0.0659 0.6917 -0.3821 796. (0.00015) RY*( 5) C 57 s( 2.74%)p 4.29( 11.77%)d31.15( 85.49%) 0.0000 -0.0009 0.1545 0.0597 0.0053 0.1372 -0.0451 -0.0027 0.0020 -0.0804 -0.0128 0.0289 -0.2988 -0.5421 0.3884 -0.5046 0.2562 -0.1790 0.0734 0.0808 0.0092 -0.2140 0.0117 797. (0.00013) RY*( 6) C 57 s( 4.45%)p 6.21( 27.64%)d15.26( 67.91%) 0.0000 -0.0074 0.2074 -0.0380 -0.0100 -0.1111 0.0995 0.0148 -0.0793 0.1353 -0.0122 -0.3489 0.3277 -0.4951 0.2801 0.4439 -0.1751 0.0780 -0.1571 0.0501 0.1066 -0.0833 0.2761 798. (0.00009) RY*( 7) C 57 s( 16.12%)p 1.41( 22.76%)d 3.79( 61.12%) 799. (0.00006) RY*( 8) C 57 s( 1.66%)p26.38( 43.88%)d32.74( 54.46%) 800. (0.00002) RY*( 9) C 57 s( 2.56%)p 5.36( 13.73%)d32.68( 83.71%) 801. (0.00000) RY*(10) C 57 s( 0.04%)p50.05( 2.19%)d99.99( 97.77%) 802. (0.00001) RY*(11) C 57 s( 5.17%)p10.38( 53.65%)d 7.97( 41.18%) 803. (0.00001) RY*(12) C 57 s( 1.50%)p 3.99( 5.97%)d61.84( 92.53%) 804. (0.00000) RY*(13) C 57 s( 0.97%)p99.74( 96.62%)d 2.49( 2.41%) 805. (0.00000) RY*(14) C 57 s( 0.27%)p 5.59( 1.54%)d99.99( 98.19%) 806. (0.00001) RY*(15) C 57 s( 12.65%)p 5.19( 65.68%)d 1.71( 21.67%) 807. (0.00000) RY*(16) C 57 s( 0.02%)p99.99( 2.61%)d99.99( 97.37%) 808. (0.00000) RY*(17) C 57 s( 97.81%)p 0.01( 1.03%)d 0.01( 1.16%) 809. (0.00000) RY*(18) C 57 s( 2.02%)p 1.13( 2.28%)d47.39( 95.70%) 810. (0.00148) RY*( 1) H 58 s( 96.21%)p 0.04( 3.79%) -0.0027 0.9809 0.0014 0.0622 -0.0847 -0.1639 811. (0.00016) RY*( 2) H 58 s( 67.08%)p 0.49( 32.92%) 0.0017 -0.0526 0.8173 -0.3620 0.0003 -0.4452 812. (0.00014) RY*( 3) H 58 s( 5.84%)p16.11( 94.16%) 0.0004 -0.0190 0.2410 0.0804 -0.8897 0.3788 813. (0.00010) RY*( 4) H 58 s( 28.16%)p 2.55( 71.84%) -0.0016 0.1070 0.5197 0.4347 0.4282 0.5883 814. (0.00002) RY*( 5) H 58 s( 2.74%)p35.55( 97.26%) 815. (0.00177) RY*( 1) H 59 s( 97.59%)p 0.02( 2.41%) -0.0027 0.9879 0.0018 -0.0330 -0.1239 -0.0874 816. (0.00015) RY*( 2) H 59 s( 68.30%)p 0.46( 31.70%) 0.0002 -0.0638 0.8240 0.0457 -0.1233 -0.5474 817. (0.00011) RY*( 3) H 59 s( 9.33%)p 9.72( 90.67%) -0.0007 0.0418 0.3026 -0.8337 0.3462 0.3030 818. (0.00009) RY*( 4) H 59 s( 23.54%)p 3.25( 76.46%) 819. (0.00003) RY*( 5) H 59 s( 1.25%)p78.82( 98.75%) 820. (0.00168) RY*( 1) H 60 s( 96.77%)p 0.03( 3.23%) -0.0039 0.9837 -0.0025 -0.0574 -0.0449 -0.1644 821. (0.00019) RY*( 2) H 60 s( 86.44%)p 0.16( 13.56%) 0.0003 0.0460 0.9286 0.1597 0.3089 0.1213 822. (0.00013) RY*( 3) H 60 s( 1.08%)p91.95( 98.92%) 0.0012 0.0669 0.0793 -0.7032 -0.1543 0.6863 823. (0.00011) RY*( 4) H 60 s( 12.82%)p 6.80( 87.18%) 0.0021 -0.0907 0.3464 -0.0550 -0.8868 -0.2870 824. (0.00002) RY*( 5) H 60 s( 2.92%)p33.24( 97.08%) 825. (0.00866) RY*( 1) P 61 s( 0.22%)p99.99( 38.50%)d99.99( 61.29%) 0.0000 0.0000 -0.0161 0.0434 0.0051 0.0000 0.0000 -0.0507 -0.3385 0.0316 -0.0061 0.0000 -0.0060 0.4864 0.0299 -0.0018 0.0000 -0.0666 0.1379 0.0760 -0.0039 -0.4625 -0.0174 -0.5137 -0.0435 0.3174 -0.0144 -0.1664 -0.0090 0.0560 0.0315 826. (0.00723) RY*( 2) P 61 s( 11.22%)p 0.80( 8.92%)d 7.11( 79.85%) 0.0000 0.0000 -0.0117 0.3347 -0.0095 0.0004 0.0000 0.0269 0.1741 -0.0400 0.0058 0.0000 -0.0361 0.0200 0.0267 -0.0026 0.0000 -0.0638 0.2152 0.0611 -0.0062 0.0326 -0.0008 0.2999 -0.0207 0.2889 0.0570 -0.1929 -0.0015 0.7636 0.0013 827. (0.00498) RY*( 3) P 61 s( 1.53%)p41.39( 63.42%)d22.87( 35.04%) 0.0000 0.0000 -0.0133 0.1229 0.0071 0.0001 0.0000 0.0003 -0.2418 -0.0253 -0.0033 0.0000 -0.0413 -0.5695 0.0221 0.0019 0.0000 -0.0175 0.4965 0.0422 0.0062 0.2146 -0.0216 -0.4749 -0.0202 0.0252 -0.0138 0.2584 -0.0126 0.1009 -0.0086 828. (0.00411) RY*( 4) P 61 s( 14.19%)p 3.75( 53.18%)d 2.30( 32.63%) 0.0000 0.0000 -0.0204 0.3761 0.0061 -0.0001 0.0000 0.0030 0.6593 -0.1079 -0.0048 0.0000 0.0017 0.1874 0.0225 0.0019 0.0000 -0.0257 0.2199 0.0282 0.0047 -0.0710 -0.0064 -0.1122 0.0171 0.2337 -0.0104 0.3695 -0.0402 -0.3398 -0.0003 829. (0.00281) RY*( 5) P 61 s( 3.03%)p18.49( 55.96%)d13.55( 41.01%) 0.0000 0.0000 -0.0088 0.1737 0.0020 0.0005 0.0000 0.0419 -0.4502 -0.0092 0.0045 0.0000 0.0332 0.4946 -0.0238 -0.0012 0.0000 0.0266 0.3147 -0.0948 0.0047 0.2825 -0.0485 0.3393 0.0521 -0.1662 -0.0393 0.4227 0.0257 -0.0363 -0.0195 830. (0.00186) RY*( 6) P 61 s( 14.92%)p 3.70( 55.24%)d 2.00( 29.84%) 0.0000 0.0000 -0.0222 0.3857 -0.0028 -0.0001 0.0000 0.0456 -0.2717 -0.0529 0.0073 0.0000 0.0102 -0.1792 0.0126 0.0050 0.0000 0.0404 -0.6604 0.0581 0.0042 -0.1073 -0.0206 0.0003 -0.0139 0.2750 -0.0602 0.4425 -0.0441 0.0939 0.0194 831. (0.00084) RY*( 7) P 61 s( 0.30%)p25.04( 7.62%)d99.99( 92.07%) 0.0000 0.0000 -0.0042 0.0514 -0.0195 0.0008 0.0000 0.0158 -0.0232 0.0595 0.0092 0.0000 0.0049 0.1778 -0.0626 -0.0030 0.0000 0.0012 -0.1898 -0.0157 0.0016 0.7491 -0.0009 -0.2258 0.0967 0.4073 0.1426 -0.2875 -0.0903 -0.1405 -0.0496 832. (0.00074) RY*( 8) P 61 s( 23.38%)p 0.73( 16.96%)d 2.55( 59.66%) 0.0000 0.0000 0.0037 0.4835 -0.0025 0.0016 0.0000 0.0282 -0.2623 0.0559 0.0115 0.0000 0.0057 -0.2553 -0.0114 0.0012 0.0000 0.0026 0.1741 0.0326 -0.0061 -0.1676 0.1106 0.3354 -0.0526 0.1226 0.1014 -0.4248 0.0180 -0.4816 0.0546 833. (0.00037) RY*( 9) P 61 s( 27.73%)p 0.25( 7.06%)d 2.35( 65.21%) 0.0000 0.0000 0.0137 0.5263 -0.0108 0.0006 0.0000 -0.0114 0.0804 -0.0120 0.0059 0.0000 -0.0061 0.1363 0.0091 0.0050 0.0000 -0.0057 -0.1776 0.1154 0.0142 0.1071 -0.1499 -0.3222 -0.0065 -0.6489 0.0282 -0.2122 0.1877 0.0988 0.0494 834. (0.00013) RY*(10) P 61 s( 1.90%)p30.62( 58.18%)d21.02( 39.92%) 0.0000 0.0000 -0.0017 0.1348 -0.0285 0.0006 0.0000 -0.0018 0.0009 -0.0946 0.0428 0.0000 -0.0046 -0.0353 -0.2193 0.0001 0.0000 -0.0023 -0.0211 -0.7218 0.0110 -0.1325 0.2508 -0.1106 0.4328 -0.0505 0.0617 -0.0430 -0.0124 0.0724 -0.3251 835. (0.00013) RY*(11) P 61 s( 0.17%)p99.99( 32.29%)d99.99( 67.53%) 0.0000 0.0000 0.0013 0.0323 -0.0263 0.0000 0.0000 -0.0020 0.0127 0.4339 0.0200 0.0000 -0.0037 0.0382 0.3121 0.0114 0.0000 0.0014 -0.0118 0.1870 0.0002 -0.0557 0.3490 -0.0234 0.0955 -0.1627 0.5168 0.1254 -0.4453 0.0503 -0.1750 836. (0.00011) RY*(12) P 61 s( 0.02%)p99.99( 76.79%)d99.99( 23.19%) 0.0000 0.0000 0.0007 0.0136 0.0007 0.0005 0.0000 -0.0007 0.0207 0.0515 -0.0110 0.0000 0.0007 0.0355 -0.8483 -0.0123 0.0000 -0.0046 0.0085 0.2072 -0.0257 -0.0040 0.3487 -0.0323 -0.2266 -0.0772 0.0267 0.0583 -0.1862 0.0497 0.1037 837. (0.00007) RY*(13) P 61 s( 0.75%)p99.99( 82.28%)d22.58( 16.97%) 838. (0.00004) RY*(14) P 61 s( 0.52%)p67.34( 35.32%)d99.99( 64.16%) 839. (0.00003) RY*(15) P 61 s( 0.46%)p 9.85( 4.57%)d99.99( 94.96%) 840. (0.00003) RY*(16) P 61 s( 1.97%)p 4.59( 9.05%)d45.16( 88.98%) 841. (0.00000) RY*(17) P 61 s( 0.01%)p 1.00( 97.53%)d 0.03( 2.47%) 842. (0.00001) RY*(18) P 61 s( 96.98%)p 0.01( 0.59%)d 0.03( 2.43%) 843. (0.00000) RY*(19) P 61 s( 0.21%)p99.99( 99.41%)d 1.85( 0.39%) 844. (0.00000) RY*(20) P 61 s( 0.09%)p99.99( 98.04%)d20.68( 1.87%) 845. (0.00001) RY*(21) P 61 s( 0.34%)p 2.50( 0.85%)d99.99( 98.81%) 846. (0.00000) RY*(22) P 61 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 847. (0.00637) RY*( 1) C 62 s( 0.10%)p99.99( 95.11%)d50.32( 4.80%) 0.0000 0.0292 -0.0084 -0.0056 0.0329 0.7482 0.0056 0.0093 0.3139 0.0005 0.0125 0.5397 -0.0008 0.0221 -0.0884 -0.0440 -0.0551 -0.0026 -0.0185 0.0529 -0.1683 0.0448 -0.0351 848. (0.00428) RY*( 2) C 62 s( 0.56%)p99.99( 91.37%)d14.38( 8.07%) 0.0000 0.0051 0.0747 0.0020 0.0057 -0.6085 0.0091 -0.0066 0.4353 -0.0128 -0.0143 0.5941 -0.0219 -0.0296 0.0924 -0.1382 0.0698 -0.1018 0.0842 0.0548 -0.0709 -0.1107 0.0981 849. (0.00206) RY*( 3) C 62 s( 3.19%)p27.59( 88.07%)d 2.74( 8.74%) 0.0000 -0.0034 0.1782 -0.0133 0.0053 0.0682 -0.0247 -0.0139 0.7846 -0.0142 0.0166 -0.5088 -0.0178 -0.2147 0.0963 0.0861 0.0318 -0.0266 0.0209 -0.0931 0.0186 0.1135 -0.0233 850. (0.00139) RY*( 4) C 62 s( 64.54%)p 0.13( 8.15%)d 0.42( 27.31%) 0.0000 0.0056 0.8024 -0.0398 0.0269 0.0849 -0.0791 0.0115 -0.2118 -0.0504 0.0216 0.1357 -0.0303 -0.2646 -0.0045 -0.0945 0.1446 0.0321 0.0230 -0.3597 0.1959 -0.0619 0.0055 851. (0.00066) RY*( 5) C 62 s( 22.92%)p 0.15( 3.46%)d 3.21( 73.62%) 0.0000 -0.0255 0.4773 -0.0279 -0.0042 -0.0748 -0.1384 -0.0052 -0.0078 -0.0661 -0.0011 -0.0161 -0.0714 0.2937 -0.1363 0.4139 -0.0812 -0.0167 -0.1539 0.6184 -0.1479 0.1587 -0.0069 852. (0.00061) RY*( 6) C 62 s( 0.87%)p 2.00( 1.74%)d99.99( 97.39%) 0.0000 -0.0074 0.0897 -0.0244 0.0058 0.0813 -0.0410 0.0105 0.0348 0.0453 -0.0012 -0.0672 0.0347 0.5172 0.3956 0.0408 0.0130 -0.4828 -0.2991 -0.2536 -0.0789 -0.3889 -0.0599 853. (0.00051) RY*( 7) C 62 s( 2.49%)p 2.34( 5.83%)d36.74( 91.68%) 0.0000 -0.0017 0.1576 -0.0102 -0.0059 0.0186 -0.1622 0.0134 0.0689 0.1191 0.0057 -0.1107 -0.0145 0.4196 0.1859 -0.3935 -0.1827 0.5328 0.4006 0.0738 -0.0766 -0.1794 -0.1734 854. (0.00040) RY*( 8) C 62 s( 0.46%)p 9.21( 4.28%)d99.99( 95.26%) 0.0000 0.0351 0.0277 0.0514 0.0023 -0.0423 -0.1659 0.0043 -0.0460 0.0280 -0.0031 -0.0192 -0.1008 0.1600 0.1300 -0.5241 0.1059 -0.1682 -0.2488 -0.0197 -0.0585 0.7276 -0.0285 855. (0.00033) RY*( 9) C 62 s( 0.05%)p99.99( 21.46%)d99.99( 78.49%) 0.0000 0.0089 0.0027 0.0195 0.0014 0.1278 -0.0662 -0.0049 -0.0514 -0.4009 0.0080 -0.1561 -0.0781 -0.2364 0.0255 -0.4632 0.1495 -0.3215 0.0909 0.5074 0.0592 -0.3448 0.0046 856. (0.00018) RY*(10) C 62 s( 0.09%)p99.99( 45.69%)d99.99( 54.22%) 0.0000 0.0005 0.0261 -0.0133 0.0001 -0.0225 0.2113 0.0102 -0.1072 -0.6264 -0.0029 0.0503 0.0722 -0.0737 0.4173 0.1715 -0.3001 -0.0300 0.2583 -0.1280 -0.2835 0.2333 -0.1561 857. (0.00009) RY*(11) C 62 s( 2.82%)p 6.71( 18.92%)d27.75( 78.26%) 858. (0.00007) RY*(12) C 62 s( 0.29%)p93.70( 27.41%)d99.99( 72.30%) 859. (0.00006) RY*(13) C 62 s( 0.01%)p99.99( 20.66%)d99.99( 79.33%) 860. (0.00006) RY*(14) C 62 s( 0.03%)p99.99( 10.43%)d99.99( 89.54%) 861. (0.00004) RY*(15) C 62 s( 3.94%)p15.99( 63.06%)d 8.36( 32.99%) 862. (0.00001) RY*(16) C 62 s( 0.01%)p 1.00( 91.87%)d 0.09( 8.12%) 863. (0.00001) RY*(17) C 62 s( 97.47%)p 0.02( 2.13%)d 0.00( 0.40%) 864. (0.00001) RY*(18) C 62 s( 0.35%)p 1.42( 0.50%)d99.99( 99.15%) 865. (0.00704) RY*( 1) C 63 s( 0.13%)p99.99( 92.54%)d56.63( 7.33%) 0.0000 -0.0066 0.0354 0.0009 -0.0024 -0.1800 0.0231 -0.0318 -0.8641 0.0111 0.0007 -0.3801 0.0136 0.0057 0.1234 0.0549 -0.1142 0.0019 0.0580 0.0116 -0.1847 -0.0666 0.0009 866. (0.00429) RY*( 2) C 63 s( 2.45%)p38.20( 93.64%)d 1.59( 3.90%) 0.0000 -0.0060 0.1565 0.0015 0.0066 -0.3416 -0.0355 0.0107 0.4207 -0.0110 0.0045 -0.8008 -0.0035 0.0189 -0.1132 -0.0283 -0.0611 -0.0539 -0.1162 -0.0143 -0.0349 -0.0370 -0.0461 867. (0.00403) RY*( 3) C 63 s( 2.15%)p43.36( 93.37%)d 2.08( 4.47%) 0.0000 0.0042 0.1467 0.0035 0.0079 -0.8720 -0.0215 -0.0014 0.0098 -0.0185 0.0017 0.4143 -0.0280 -0.0190 -0.1281 0.0184 -0.0039 0.0538 0.0523 -0.0796 -0.1051 0.0357 0.0578 868. (0.00193) RY*( 4) C 63 s( 86.56%)p 0.06( 4.99%)d 0.10( 8.46%) 0.0000 -0.0101 0.9303 -0.0036 -0.0046 0.1784 -0.0298 0.0158 -0.0253 -0.1004 0.0047 0.0744 -0.0240 -0.0456 0.0799 0.1023 -0.0189 0.0399 0.0265 -0.0613 0.1248 -0.1937 0.0783 869. (0.00067) RY*( 5) C 63 s( 0.00%)p 1.00( 10.49%)d 8.53( 89.51%) 0.0000 0.0009 0.0022 0.0058 -0.0041 0.0674 0.1643 -0.0019 -0.1594 -0.2093 -0.0009 -0.0205 0.0607 0.3997 -0.4690 -0.2765 0.0524 0.2656 -0.2291 -0.5193 0.2046 0.0367 -0.0134 870. (0.00048) RY*( 6) C 63 s( 0.06%)p14.23( 0.86%)d99.99( 99.08%) 0.0000 0.0002 0.0233 0.0078 -0.0049 0.0069 -0.0534 -0.0013 -0.0042 -0.0565 0.0069 -0.0483 0.0074 0.0091 0.2803 0.3571 0.3770 -0.2565 -0.2675 -0.4197 -0.1175 0.4843 0.2842 871. (0.00045) RY*( 7) C 63 s( 0.62%)p36.10( 22.26%)d99.99( 77.13%) 0.0000 -0.0057 0.0610 -0.0491 -0.0059 0.1169 0.4066 0.0047 0.0404 0.0231 0.0019 0.0625 0.1935 0.0183 -0.3940 0.4871 -0.2393 0.0922 -0.2679 0.2325 -0.4228 0.0847 0.0295 872. (0.00028) RY*( 8) C 63 s( 1.78%)p11.44( 20.42%)d43.59( 77.79%) 0.0000 0.0143 0.1327 -0.0060 -0.0088 0.0518 0.3874 -0.0010 0.0310 -0.1197 -0.0120 0.0479 0.1835 -0.0508 -0.0192 -0.4802 -0.0389 -0.5880 0.2272 -0.1029 -0.3328 0.1216 -0.0971 873. (0.00029) RY*( 9) C 63 s( 0.75%)p 3.37( 2.54%)d99.99( 96.71%) 0.0000 0.0102 0.0795 -0.0331 -0.0118 0.0207 0.1432 -0.0046 0.0288 0.0252 0.0034 -0.0166 -0.0502 -0.4991 0.2400 -0.2448 -0.1918 0.5038 -0.1413 -0.1483 -0.0996 0.4191 -0.2870 874. (0.00013) RY*(10) C 63 s( 2.00%)p 4.52( 9.03%)d44.52( 88.97%) 0.0000 0.0049 0.0207 0.1398 0.0134 0.0000 0.0985 -0.0057 0.1591 -0.2338 0.0064 -0.0186 -0.0018 0.6104 0.4212 -0.0034 -0.0328 0.3554 0.3067 0.0960 -0.3133 0.1003 0.0293 875. (0.00012) RY*(11) C 63 s( 4.92%)p 1.15( 5.66%)d18.15( 89.41%) 0.0000 0.0170 0.2080 0.0755 0.0056 -0.0037 -0.0702 0.0049 -0.1328 0.1484 0.0045 -0.0458 -0.0993 0.1715 -0.2641 -0.1821 0.3085 -0.0039 0.0199 0.5453 0.1650 0.5831 -0.0405 876. (0.00009) RY*(12) C 63 s( 0.37%)p14.46( 5.37%)d99.99( 94.26%) 877. (0.00006) RY*(13) C 63 s( 2.20%)p25.61( 56.43%)d18.77( 41.36%) 878. (0.00005) RY*(14) C 63 s( 0.38%)p35.64( 13.69%)d99.99( 85.93%) 879. (0.00003) RY*(15) C 63 s( 0.66%)p99.99( 71.90%)d41.33( 27.43%) 880. (0.00000) RY*(16) C 63 s( 0.09%)p99.99( 95.16%)d54.50( 4.75%) 881. (0.00001) RY*(17) C 63 s( 94.83%)p 0.01( 1.05%)d 0.04( 4.11%) 882. (0.00001) RY*(18) C 63 s( 0.09%)p 8.44( 0.74%)d99.99( 99.18%) 883. (0.00538) RY*( 1) C 64 s( 0.90%)p99.99( 92.81%)d 6.99( 6.29%) 0.0000 -0.0214 0.0916 -0.0124 -0.0140 -0.5583 -0.0033 0.0287 0.7651 -0.0114 -0.0057 -0.1723 -0.0021 0.0094 0.2138 -0.0364 0.0314 -0.0139 0.1142 0.0010 0.0062 0.0393 0.0033 884. (0.00188) RY*( 2) C 64 s( 6.26%)p13.46( 84.23%)d 1.52( 9.51%) 0.0000 0.0157 0.2496 0.0034 -0.0196 0.5973 0.0315 -0.0098 0.5584 0.0942 -0.0082 0.4035 0.0224 0.1772 -0.1322 0.0699 -0.0891 0.0847 -0.0705 -0.0815 -0.0570 -0.1037 0.0257 885. (0.00104) RY*( 3) C 64 s( 0.50%)p99.99( 86.27%)d26.52( 13.23%) 0.0000 -0.0015 0.0706 0.0004 0.0034 -0.4327 -0.0028 0.0020 -0.1491 -0.0190 -0.0035 0.8004 -0.1105 0.0548 -0.0309 0.2340 -0.0476 -0.1617 0.0985 -0.1048 0.0039 0.1562 -0.0107 886. (0.00079) RY*( 4) C 64 s( 74.62%)p 0.11( 8.45%)d 0.23( 16.93%) 0.0000 -0.0139 0.8627 -0.0411 -0.0071 -0.0261 -0.0975 0.0230 -0.1894 -0.1549 0.0029 -0.1072 -0.0490 -0.1945 0.1880 0.0903 -0.0748 -0.0677 0.0400 0.0760 -0.0349 -0.2381 0.1118 887. (0.00044) RY*( 5) C 64 s( 0.47%)p23.87( 11.18%)d99.99( 88.35%) 0.0000 -0.0138 0.0635 0.0215 -0.0042 -0.2709 -0.1162 0.0143 -0.0769 -0.0536 0.0048 -0.1090 -0.0634 0.6964 -0.3132 0.0100 -0.1266 0.0848 -0.3228 0.0169 0.0608 -0.4090 -0.0398 888. (0.00044) RY*( 6) C 64 s( 2.48%)p 1.43( 3.55%)d37.96( 93.97%) 0.0000 -0.0069 0.1571 0.0063 0.0026 -0.0898 -0.0141 0.0123 -0.0378 0.0222 -0.0064 -0.1564 0.0255 -0.0122 -0.3247 0.3483 0.1114 0.6549 0.0919 -0.2882 -0.0107 0.3604 0.2237 889. (0.00028) RY*( 7) C 64 s( 5.05%)p 5.63( 28.44%)d13.17( 66.51%) 0.0000 0.0039 0.2241 -0.0161 0.0043 -0.0403 0.4095 0.0088 -0.0732 0.2644 0.0026 0.0003 0.1994 0.0715 0.0194 -0.3232 0.1973 -0.1144 -0.1027 -0.4438 0.5406 0.0523 -0.0249 890. (0.00017) RY*( 8) C 64 s( 4.43%)p 6.41( 28.42%)d15.15( 67.15%) 0.0000 0.0231 0.2038 0.0476 0.0020 0.0670 -0.2571 0.0010 0.0586 -0.3988 -0.0008 -0.0550 -0.2193 0.0682 -0.3478 -0.3761 0.1311 -0.2155 -0.0559 -0.0276 -0.0098 0.5086 -0.2794 891. (0.00013) RY*( 9) C 64 s( 7.25%)p 2.19( 15.86%)d10.61( 76.89%) 0.0000 -0.0088 -0.0064 0.2690 0.0169 -0.0925 0.3236 0.0110 -0.0066 -0.1244 0.0075 -0.0861 0.1482 -0.1512 -0.1781 -0.1021 -0.3892 -0.1348 -0.0321 -0.4718 -0.5443 -0.0991 -0.0671 892. (0.00009) RY*(10) C 64 s( 0.99%)p12.38( 12.22%)d87.95( 86.79%) 893. (0.00003) RY*(11) C 64 s( 0.53%)p 4.96( 2.61%)d99.99( 96.86%) 894. (0.00002) RY*(12) C 64 s( 2.93%)p11.45( 33.54%)d21.69( 63.53%) 895. (0.00003) RY*(13) C 64 s( 4.15%)p18.32( 76.09%)d 4.76( 19.76%) 896. (0.00003) RY*(14) C 64 s( 0.80%)p10.31( 8.20%)d99.99( 91.00%) 897. (0.00000) RY*(15) C 64 s( 1.69%)p 1.38( 2.33%)d56.84( 95.98%) 898. (0.00000) RY*(16) C 64 s( 0.20%)p99.99( 97.08%)d13.32( 2.72%) 899. (0.00001) RY*(17) C 64 s( 86.40%)p 0.07( 6.33%)d 0.08( 7.27%) 900. (0.00000) RY*(18) C 64 s( 0.50%)p 4.95( 2.50%)d99.99( 97.00%) 901. (0.00310) RY*( 1) H 65 s( 99.39%)p 0.01( 0.61%) -0.0029 0.9969 -0.0004 0.0093 -0.0778 0.0012 902. (0.00027) RY*( 2) H 65 s( 87.85%)p 0.14( 12.15%) 0.0035 0.0152 0.9372 -0.2725 0.1543 -0.1530 903. (0.00026) RY*( 3) H 65 s( 0.02%)p99.99( 99.98%) 0.0004 -0.0035 0.0152 -0.4863 -0.0888 0.8691 904. (0.00007) RY*( 4) H 65 s( 3.19%)p30.32( 96.81%) 905. (0.00004) RY*( 5) H 65 s( 9.57%)p 9.45( 90.43%) 906. (0.00545) RY*( 1) C 66 s( 0.56%)p99.99( 89.21%)d18.35( 10.23%) 0.0000 -0.0268 0.0576 -0.0392 -0.0320 0.8166 0.0157 -0.0095 0.2286 0.0039 -0.0173 0.4138 0.0093 0.0289 -0.1347 -0.0652 -0.0684 -0.0096 -0.0316 0.0562 -0.2290 0.0960 -0.0924 907. (0.00187) RY*( 2) C 66 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0002 0.0021 -0.0001 -0.0102 -0.2685 0.0505 0.0380 0.9414 -0.1900 -0.0016 0.0068 0.0075 0.0151 0.0163 -0.0113 -0.0022 0.0147 0.0182 -0.0033 -0.0128 -0.0025 -0.0007 908. (0.00096) RY*( 3) C 66 s( 0.31%)p99.99( 84.54%)d49.60( 15.15%) 0.0000 0.0002 0.0552 -0.0030 -0.0003 0.3760 0.0561 0.0016 0.1153 0.0016 -0.0011 -0.8194 -0.1271 -0.0293 0.0312 0.2317 -0.0767 0.0218 -0.0596 -0.1334 0.0341 0.2461 -0.0813 909. (0.00074) RY*( 4) C 66 s( 54.53%)p 0.07( 3.95%)d 0.76( 41.52%) 0.0000 -0.0015 0.7384 -0.0063 -0.0061 -0.1789 0.0512 -0.0019 -0.0536 0.0069 -0.0048 -0.0308 0.0300 0.2925 -0.1346 0.2022 -0.1221 -0.0636 -0.1271 0.3680 -0.3082 0.0639 -0.0327 910. (0.00045) RY*( 5) C 66 s( 0.91%)p 0.53( 0.48%)d99.99( 98.61%) 0.0000 -0.0001 0.0945 0.0122 -0.0032 -0.0093 0.0207 -0.0011 -0.0120 0.0129 0.0078 -0.0604 -0.0165 -0.2865 -0.2294 -0.1237 -0.1269 0.7864 0.3652 0.2552 0.0344 -0.0055 -0.0428 911. (0.00025) RY*( 6) C 66 s( 17.95%)p 0.23( 4.13%)d 4.34( 77.92%) 0.0000 -0.0209 0.4029 -0.1295 -0.0243 0.0829 -0.1599 -0.0068 0.0237 -0.0559 -0.0111 0.0258 -0.0613 -0.3107 -0.0025 0.1414 -0.1699 0.0251 -0.0245 -0.5066 0.0046 -0.5729 0.2183 912. (0.00018) RY*( 7) C 66 s( 0.02%)p99.99( 11.48%)d99.99( 88.50%) 0.0000 0.0008 0.0120 -0.0053 -0.0008 0.0096 0.0835 0.0015 -0.0452 -0.3246 -0.0003 0.0029 0.0173 0.1246 -0.7072 -0.0463 0.1530 0.0526 -0.3943 -0.0873 0.4211 0.0035 0.0245 913. (0.00008) RY*( 8) C 66 s( 21.49%)p 0.03( 0.56%)d 3.63( 77.95%) 914. (0.00006) RY*( 9) C 66 s( 0.03%)p99.99( 54.35%)d99.99( 45.62%) 915. (0.00005) RY*(10) C 66 s( 3.14%)p 5.30( 16.67%)d25.52( 80.19%) 916. (0.00003) RY*(11) C 66 s( 2.57%)p13.72( 35.24%)d24.21( 62.19%) 917. (0.00003) RY*(12) C 66 s( 12.51%)p 3.52( 44.08%)d 3.47( 43.41%) 918. (0.00001) RY*(13) C 66 s( 1.61%)p45.27( 72.73%)d15.97( 25.66%) 919. (0.00001) RY*(14) C 66 s( 79.54%)p 0.10( 8.06%)d 0.16( 12.39%) 920. (0.00001) RY*(15) C 66 s( 0.80%)p66.63( 53.37%)d57.22( 45.83%) 921. (0.00001) RY*(16) C 66 s( 3.56%)p 4.23( 15.06%)d22.84( 81.38%) 922. (0.00000) RY*(17) C 66 s( 0.51%)p 8.92( 4.56%)d99.99( 94.93%) 923. (0.00000) RY*(18) C 66 s( 0.09%)p18.92( 1.78%)d99.99( 98.12%) 924. (0.00186) RY*( 1) H 67 s( 99.07%)p 0.01( 0.93%) 0.0018 0.9953 0.0025 -0.0830 -0.0237 -0.0433 925. (0.00023) RY*( 2) H 67 s( 4.53%)p21.08( 95.47%) 0.0006 -0.0064 0.2127 0.3789 0.0698 -0.8979 926. (0.00021) RY*( 3) H 67 s( 88.11%)p 0.13( 11.89%) 0.0030 -0.0280 0.9382 -0.3245 -0.0862 0.0788 927. (0.00006) RY*( 4) H 67 s( 0.00%)p 1.00(100.00%) 928. (0.00004) RY*( 5) H 67 s( 8.32%)p11.02( 91.68%) 929. (0.00554) RY*( 1) C 68 s( 0.84%)p99.99( 93.04%)d 7.24( 6.12%) 0.0000 -0.0204 0.0887 -0.0130 0.0018 -0.0922 -0.0087 -0.0325 -0.9508 0.0103 -0.0028 -0.1287 -0.0038 0.0016 -0.1009 -0.0378 0.0903 -0.0141 -0.0650 0.0051 0.1868 0.0439 0.0120 930. (0.00189) RY*( 2) C 68 s( 4.98%)p17.37( 86.47%)d 1.72( 8.55%) 0.0000 0.0170 0.2225 0.0019 -0.0208 0.8476 0.0778 -0.0012 -0.1552 -0.0645 -0.0105 0.3318 0.0366 -0.1262 0.0035 0.1132 -0.1125 -0.0847 0.0193 0.0974 -0.1434 -0.0791 0.0158 931. (0.00107) RY*( 3) C 68 s( 0.35%)p99.99( 84.28%)d43.86( 15.37%) 0.0000 -0.0033 0.0587 -0.0072 -0.0005 0.3488 -0.0835 -0.0017 0.1028 0.0037 0.0024 -0.8362 0.0660 0.2158 -0.0976 -0.0727 0.0166 -0.2424 0.0797 -0.0024 0.0535 -0.1517 0.0329 932. (0.00074) RY*( 4) C 68 s( 74.00%)p 0.10( 7.71%)d 0.25( 18.30%) 0.0000 -0.0114 0.8590 -0.0441 0.0047 -0.1364 -0.1482 -0.0218 0.1296 0.0902 0.0008 0.0672 -0.0810 0.1552 -0.1347 0.0399 -0.0262 0.1661 -0.1026 -0.1883 0.1702 -0.1627 0.0971 933. (0.00045) RY*( 5) C 68 s( 0.52%)p 1.67( 0.88%)d99.99( 98.60%) 0.0000 -0.0021 0.0715 0.0111 -0.0029 -0.0222 -0.0707 -0.0035 0.0007 0.0267 0.0058 -0.0454 0.0207 0.0542 0.0495 0.5744 0.2128 -0.3320 -0.0780 -0.3055 -0.2226 0.5366 0.2414 934. (0.00043) RY*( 6) C 68 s( 5.68%)p 2.20( 12.47%)d14.40( 81.84%) 0.0000 -0.0154 0.2376 0.0116 0.0075 -0.2814 -0.1088 -0.0194 -0.0637 -0.0046 0.0022 -0.1618 -0.0549 -0.4024 0.2522 0.2821 -0.2366 -0.2273 0.1910 0.4821 -0.2988 -0.2176 -0.0107 935. (0.00027) RY*( 7) C 68 s( 4.79%)p 5.69( 27.28%)d14.17( 67.92%) 0.0000 0.0051 0.2146 -0.0427 0.0060 -0.0313 0.4641 -0.0042 0.0478 -0.0291 0.0043 -0.0174 0.2302 -0.3112 0.4510 -0.2947 0.2316 -0.2534 0.2183 -0.2216 0.2586 0.0527 0.0889 936. (0.00017) RY*( 8) C 68 s( 3.69%)p 6.36( 23.45%)d19.75( 72.86%) 0.0000 0.0251 0.1740 0.0774 0.0032 0.0544 -0.3923 0.0019 -0.0297 0.2226 0.0011 0.0241 -0.1631 -0.0017 0.1187 -0.5458 0.0561 -0.1008 0.1460 0.0067 -0.3293 0.4327 -0.2938 937. (0.00013) RY*( 9) C 68 s( 6.32%)p 2.65( 16.76%)d12.16( 76.92%) 0.0000 -0.0094 -0.0215 0.2504 0.0185 -0.1144 0.2515 -0.0005 -0.0472 0.2618 0.0117 -0.0140 0.1407 -0.2404 -0.4137 -0.1602 -0.2757 -0.2037 -0.1356 -0.4119 -0.4036 -0.2122 0.0317 938. (0.00007) RY*(10) C 68 s( 0.49%)p29.93( 14.81%)d99.99( 84.69%) 939. (0.00003) RY*(11) C 68 s( 5.27%)p14.21( 74.81%)d 3.78( 19.92%) 940. (0.00003) RY*(12) C 68 s( 1.61%)p 4.54( 7.33%)d56.41( 91.06%) 941. (0.00003) RY*(13) C 68 s( 1.14%)p12.46( 14.24%)d74.06( 84.62%) 942. (0.00000) RY*(14) C 68 s( 0.06%)p29.82( 1.67%)d99.99( 98.27%) 943. (0.00001) RY*(15) C 68 s( 86.14%)p 0.11( 9.81%)d 0.05( 4.06%) 944. (0.00001) RY*(16) C 68 s( 0.92%)p15.26( 13.99%)d92.78( 85.09%) 945. (0.00000) RY*(17) C 68 s( 0.47%)p99.99( 89.56%)d21.17( 9.97%) 946. (0.00001) RY*(18) C 68 s( 2.86%)p 7.54( 21.55%)d26.46( 75.59%) 947. (0.00303) RY*( 1) H 69 s( 99.28%)p 0.01( 0.72%) -0.0028 0.9964 -0.0007 -0.0280 0.0801 -0.0050 948. (0.00028) RY*( 2) H 69 s( 64.81%)p 0.54( 35.19%) 0.0028 0.0141 0.8049 0.0665 -0.1805 -0.5612 949. (0.00026) RY*( 3) H 69 s( 23.35%)p 3.28( 76.65%) 0.0018 0.0094 0.4831 -0.4543 -0.2281 0.7128 950. (0.00007) RY*( 4) H 69 s( 3.49%)p27.64( 96.51%) 951. (0.00004) RY*( 5) H 69 s( 9.09%)p10.00( 90.91%) 952. (0.00675) RY*( 1) C 70 s( 1.42%)p63.81( 90.83%)d 5.44( 7.75%) 0.0000 -0.0067 0.1190 0.0054 -0.0140 -0.6999 0.0233 0.0258 0.6090 0.0055 -0.0017 -0.2143 0.0136 0.0010 -0.2160 0.0802 -0.0552 0.0025 -0.1340 -0.0135 0.0025 -0.0521 0.0220 953. (0.00450) RY*( 2) C 70 s( 6.75%)p13.20( 89.05%)d 0.62( 4.20%) 0.0000 -0.0016 0.2597 0.0056 0.0149 -0.5291 -0.0395 -0.0042 -0.7407 -0.0013 0.0022 -0.2436 -0.0285 -0.0301 0.0031 -0.0053 -0.0854 -0.0097 0.0340 -0.0380 -0.1754 -0.0091 -0.0156 954. (0.00397) RY*( 3) C 70 s( 0.52%)p99.99( 96.23%)d 6.31( 3.25%) 0.0000 -0.0044 0.0713 -0.0072 -0.0079 0.3590 -0.0066 -0.0047 0.0727 0.0106 0.0139 -0.9095 0.0240 -0.0459 -0.0568 -0.0800 -0.0791 0.0096 0.0530 0.0193 0.0388 -0.0451 -0.0880 955. (0.00192) RY*( 4) C 70 s( 85.71%)p 0.10( 8.42%)d 0.07( 5.88%) 0.0000 -0.0074 0.9257 -0.0095 0.0046 0.1958 -0.0561 -0.0170 0.1042 0.0800 0.0058 0.1573 -0.0197 -0.0230 0.0579 0.0858 -0.0088 0.0158 0.0268 -0.0857 0.1676 -0.0941 0.0464 956. (0.00073) RY*( 5) C 70 s( 0.05%)p99.99( 8.88%)d99.99( 91.07%) 0.0000 0.0006 0.0158 0.0149 -0.0056 -0.0500 0.0479 -0.0003 0.1527 0.2420 0.0001 0.0184 0.0423 -0.5829 0.4631 -0.1584 -0.0906 -0.4273 0.1336 0.1108 -0.3258 -0.0336 -0.0562 957. (0.00054) RY*( 6) C 70 s( 0.01%)p 1.00( 0.48%)d99.99( 99.51%) 0.0000 0.0032 0.0062 0.0056 0.0042 -0.0125 -0.0240 0.0020 0.0411 0.0295 -0.0100 -0.0112 0.0359 -0.4438 -0.1803 0.1662 0.1555 0.4577 0.4575 -0.1074 -0.0749 0.4916 0.1901 958. (0.00040) RY*( 7) C 70 s( 0.48%)p54.13( 25.79%)d99.99( 73.74%) 0.0000 -0.0060 0.0540 -0.0426 -0.0003 0.1330 0.3869 -0.0070 0.0356 0.1967 -0.0003 0.0571 0.2172 0.2530 -0.1254 0.3404 -0.3749 0.1677 0.0862 0.1720 -0.5711 -0.0931 -0.0362 959. (0.00031) RY*( 8) C 70 s( 0.35%)p10.81( 3.82%)d99.99( 95.83%) 0.0000 0.0053 0.0591 -0.0033 -0.0017 0.0379 0.0710 -0.0009 -0.0231 0.0985 -0.0109 0.0447 0.1392 -0.2020 -0.1456 -0.5643 0.2139 0.4464 -0.3416 0.1652 -0.2171 -0.3031 0.2231 960. (0.00026) RY*( 9) C 70 s( 0.94%)p16.58( 15.53%)d89.17( 83.54%) 0.0000 0.0183 0.0842 0.0441 -0.0140 0.0494 0.2784 -0.0027 -0.0200 0.2444 -0.0049 0.0733 0.0980 0.0731 -0.3977 -0.4188 -0.0376 -0.2899 -0.1041 -0.3545 -0.0380 0.4527 -0.2608 961. (0.00014) RY*(10) C 70 s( 1.49%)p 4.49( 6.68%)d61.71( 91.83%) 0.0000 0.0131 0.0950 0.0754 0.0071 -0.1180 0.0068 -0.0010 0.0912 -0.1979 -0.0045 0.0655 -0.0318 0.1825 0.2291 -0.3979 -0.2145 0.3024 0.2980 0.4084 0.1034 0.1878 -0.4849 962. (0.00012) RY*(11) C 70 s( 2.88%)p 1.38( 3.96%)d32.40( 93.17%) 0.0000 0.0066 0.0489 0.1622 0.0118 0.0418 0.0086 0.0116 -0.1181 0.1498 0.0071 0.0230 -0.0229 -0.2053 -0.3669 0.2154 0.0907 -0.2109 -0.2057 0.7327 0.2058 0.1787 -0.0489 963. (0.00008) RY*(12) C 70 s( 0.30%)p55.56( 16.79%)d99.99( 82.90%) 964. (0.00007) RY*(13) C 70 s( 1.89%)p16.24( 30.63%)d35.78( 67.48%) 965. (0.00003) RY*(14) C 70 s( 2.00%)p38.04( 75.92%)d11.06( 22.08%) 966. (0.00004) RY*(15) C 70 s( 0.85%)p32.25( 27.28%)d84.97( 71.87%) 967. (0.00001) RY*(16) C 70 s( 0.01%)p99.99( 98.18%)d99.99( 1.81%) 968. (0.00001) RY*(17) C 70 s( 94.28%)p 0.01( 1.24%)d 0.05( 4.48%) 969. (0.00001) RY*(18) C 70 s( 0.16%)p 2.64( 0.42%)d99.99( 99.42%) 970. (0.00592) RY*( 1) C 71 s( 2.83%)p33.19( 93.83%)d 1.18( 3.34%) 0.0000 -0.0008 0.1680 -0.0073 0.0275 0.8269 -0.0590 -0.0052 -0.3255 0.0092 0.0102 0.3796 0.0084 -0.0572 -0.0302 -0.0662 0.0550 -0.0472 0.0113 -0.0907 0.0209 0.0786 -0.0682 971. (0.00227) RY*( 2) C 71 s( 0.03%)p99.99( 94.77%)d99.99( 5.21%) 0.0000 -0.0084 0.0134 0.0012 -0.0005 0.4432 0.0044 0.0009 0.1852 0.0057 0.0108 -0.8340 -0.1455 -0.0464 -0.0385 -0.1508 0.0349 0.1535 -0.0075 -0.0029 0.0042 -0.0123 -0.0260 972. (0.00166) RY*( 3) C 71 s( 0.59%)p99.99( 81.12%)d30.74( 18.29%) 0.0000 -0.0149 0.0722 0.0226 0.0125 0.1843 -0.0356 0.0046 0.8299 -0.0709 0.0035 0.2857 -0.0189 0.1060 0.1387 -0.0031 -0.0365 0.0782 0.0635 -0.3107 0.0943 -0.1236 0.1422 973. (0.00071) RY*( 4) C 71 s( 30.58%)p 0.53( 16.27%)d 1.74( 53.15%) 0.0000 -0.0044 0.5529 0.0071 0.0118 -0.1408 -0.2705 -0.0080 0.2005 0.1563 -0.0006 0.0192 0.0672 -0.0894 -0.5425 -0.0499 0.0820 0.0066 -0.2268 -0.0074 -0.1241 0.2022 -0.3348 974. (0.00053) RY*( 5) C 71 s( 48.46%)p 0.33( 15.93%)d 0.73( 35.61%) 0.0000 0.0036 0.6951 -0.0368 0.0103 -0.1369 0.0130 0.0098 -0.2488 -0.2628 0.0024 -0.0818 -0.0503 -0.0091 0.2400 0.0814 -0.0157 0.3272 0.0255 -0.1362 0.1455 -0.1985 0.3236 975. (0.00042) RY*( 6) C 71 s( 4.44%)p 1.75( 7.79%)d19.76( 87.77%) 0.0000 -0.0007 0.2107 0.0025 -0.0027 -0.0142 0.0251 -0.0005 -0.0217 0.0228 0.0147 -0.0957 -0.2582 0.3815 -0.2083 0.0115 0.1998 -0.6506 0.4154 -0.0254 -0.0040 -0.1423 0.1789 976. (0.00028) RY*( 7) C 71 s( 2.57%)p 6.45( 16.62%)d31.39( 80.81%) 0.0000 -0.0047 0.1558 0.0380 -0.0132 0.0897 0.1455 -0.0151 0.1901 0.2916 -0.0089 0.0925 -0.0819 -0.4517 0.0068 0.1813 0.0267 -0.0402 0.1239 0.6700 0.1716 -0.2474 0.1183 977. (0.00026) RY*( 8) C 71 s( 1.17%)p13.32( 15.63%)d70.85( 83.19%) 0.0000 -0.0001 0.1075 0.0133 -0.0030 0.0335 0.1624 -0.0036 0.0136 -0.0541 0.0103 -0.0611 -0.3491 0.0112 0.1369 0.3597 -0.5315 -0.3330 -0.3551 -0.0781 0.2767 0.1459 -0.2454 978. (0.00021) RY*( 9) C 71 s( 0.79%)p62.04( 49.28%)d62.87( 49.93%) 0.0000 -0.0010 0.0764 -0.0459 0.0003 -0.0243 0.0129 0.0106 -0.0678 0.6625 0.0031 0.0143 -0.2193 0.2672 0.2821 0.2094 0.0316 0.2893 0.2086 -0.1461 -0.1935 -0.1057 -0.3260 979. (0.00015) RY*(10) C 71 s( 0.23%)p32.86( 7.65%)d99.99( 92.12%) 0.0000 0.0007 0.0147 0.0459 0.0006 -0.0300 -0.2535 0.0009 -0.0395 -0.0155 -0.0133 0.0797 -0.0547 0.3525 0.0394 -0.5731 -0.2949 0.0686 -0.0405 0.3023 0.3191 -0.3470 -0.2451 980. (0.00012) RY*(11) C 71 s( 0.05%)p99.99( 21.94%)d99.99( 78.01%) 0.0000 -0.0012 0.0017 0.0217 -0.0079 0.0457 -0.4263 -0.0095 0.0517 0.0293 0.0022 -0.0701 0.1641 0.3382 0.2604 0.2800 0.2978 0.0106 -0.0687 0.2933 0.3611 0.4473 0.0977 981. (0.00012) RY*(12) C 71 s( 1.74%)p27.68( 48.18%)d28.77( 50.08%) 0.0000 -0.0022 0.1070 -0.0772 -0.0042 0.0587 -0.0794 0.0051 0.0044 0.1165 0.0057 -0.1678 0.6559 -0.0324 0.2805 0.1049 0.0186 -0.3837 -0.2174 -0.1021 -0.0959 -0.4197 -0.1396 982. (0.00005) RY*(13) C 71 s( 11.37%)p 2.53( 28.81%)d 5.26( 59.83%) 983. (0.00005) RY*(14) C 71 s( 1.44%)p23.40( 33.80%)d44.82( 64.75%) 984. (0.00002) RY*(15) C 71 s( 5.28%)p 7.15( 37.76%)d10.79( 56.96%) 985. (0.00001) RY*(16) C 71 s( 0.42%)p 9.33( 3.91%)d99.99( 95.67%) 986. (0.00000) RY*(17) C 71 s( 87.84%)p 0.11( 9.95%)d 0.03( 2.21%) 987. (0.00001) RY*(18) C 71 s( 0.16%)p99.99( 17.01%)d99.99( 82.83%) 988. (0.00759) RY*( 1) H 72 s( 99.85%)p 0.00( 0.15%) -0.0003 0.9992 0.0001 -0.0045 0.0378 0.0095 989. (0.00024) RY*( 2) H 72 s( 64.09%)p 0.56( 35.91%) -0.0047 -0.0091 0.8005 -0.1701 0.3357 -0.4664 990. (0.00018) RY*( 3) H 72 s( 8.19%)p11.21( 91.81%) -0.0040 -0.0165 0.2856 -0.4981 0.1765 0.7993 991. (0.00016) RY*( 4) H 72 s( 23.75%)p 3.21( 76.25%) 0.0031 0.0308 0.4864 0.2315 -0.8278 0.1539 992. (0.00008) RY*( 5) H 72 s( 4.15%)p23.12( 95.85%) 993. (0.00289) RY*( 1) C 73 s( 1.38%)p66.18( 91.08%)d 5.48( 7.55%) 0.0000 -0.0028 0.1172 0.0037 -0.0107 0.2375 0.0158 0.0160 -0.6981 -0.0006 -0.0034 0.6050 -0.0219 0.0724 0.0221 -0.0719 0.0229 -0.0948 -0.0519 0.0182 -0.0079 0.2232 0.0468 994. (0.00212) RY*( 2) C 73 s( 7.16%)p12.08( 86.50%)d 0.89( 6.34%) 0.0000 0.0078 0.2675 0.0046 -0.0106 0.5553 0.0274 -0.0076 0.6159 0.0022 -0.0004 0.4199 -0.0043 0.0173 -0.0160 -0.0422 0.0769 0.1139 0.0218 -0.1428 -0.1140 0.0814 0.0412 995. (0.00071) RY*( 3) C 73 s( 47.13%)p 1.05( 49.59%)d 0.07( 3.28%) 0.0000 0.0107 0.6860 -0.0239 -0.0063 -0.6391 -0.0746 0.0023 0.1193 0.0423 0.0140 0.2499 0.0565 0.0332 -0.0453 -0.0136 -0.0619 0.0783 -0.0903 0.0180 0.0672 0.0489 -0.0641 996. (0.00030) RY*( 4) C 73 s( 9.71%)p 1.36( 13.22%)d 7.93( 77.06%) 0.0000 -0.0055 0.3112 -0.0162 0.0007 0.1579 -0.1477 0.0036 -0.0231 0.0125 -0.0016 -0.2712 0.1061 0.1494 -0.1654 -0.4524 0.3241 -0.4382 0.2646 0.3724 -0.1009 -0.0153 -0.0092 997. (0.00020) RY*( 5) C 73 s( 3.15%)p 3.59( 11.28%)d27.20( 85.57%) 0.0000 -0.0077 0.1759 0.0214 0.0147 0.1831 0.1022 0.0062 -0.0166 0.0093 -0.0094 -0.2607 0.0128 0.2469 -0.1996 0.4901 -0.2643 -0.0555 -0.0666 0.2181 -0.1298 0.4986 -0.3527 998. (0.00016) RY*( 6) C 73 s( 3.70%)p11.50( 42.55%)d14.52( 53.75%) 0.0000 -0.0054 0.1788 -0.0709 0.0095 0.2807 -0.4523 0.0046 -0.1216 0.1269 0.0143 -0.1481 0.2982 -0.2931 0.1994 -0.0055 -0.1608 0.3807 -0.2996 0.3532 0.0545 -0.1534 0.0021 999. (0.00012) RY*( 7) C 73 s( 19.81%)p 1.06( 21.08%)d 2.98( 59.12%) 0.0000 -0.0124 0.4448 -0.0066 0.0044 0.2386 0.0939 -0.0187 -0.2312 0.0408 -0.0132 -0.2973 0.0314 0.1649 0.0050 0.2902 -0.0559 -0.0854 0.0644 -0.4703 0.0934 -0.3992 0.2754 1000. (0.00007) RY*( 8) C 73 s( 0.16%)p99.99( 22.43%)d99.99( 77.41%) 1001. (0.00005) RY*( 9) C 73 s( 4.54%)p 7.12( 32.34%)d13.90( 63.12%) 1002. (0.00003) RY*(10) C 73 s( 3.28%)p 2.06( 6.77%)d27.43( 89.96%) 1003. (0.00000) RY*(11) C 73 s( 94.20%)p 0.05( 4.61%)d 0.01( 1.19%) 1004. (0.00000) RY*(12) C 73 s( 0.06%)p99.99( 11.57%)d99.99( 88.37%) 1005. (0.00001) RY*(13) C 73 s( 4.23%)p19.38( 81.99%)d 3.26( 13.78%) 1006. (0.00000) RY*(14) C 73 s( 0.03%)p99.99( 3.98%)d99.99( 95.99%) 1007. (0.00001) RY*(15) C 73 s( 0.34%)p99.99( 90.98%)d25.75( 8.68%) 1008. (0.00001) RY*(16) C 73 s( 0.31%)p48.95( 15.26%)d99.99( 84.43%) 1009. (0.00000) RY*(17) C 73 s( 0.05%)p 7.20( 0.35%)d99.99( 99.60%) 1010. (0.00000) RY*(18) C 73 s( 0.80%)p18.33( 14.73%)d99.99( 84.47%) 1011. (0.00178) RY*( 1) H 74 s( 97.94%)p 0.02( 2.06%) -0.0035 0.9897 0.0012 0.1236 -0.0480 -0.0547 1012. (0.00025) RY*( 2) H 74 s( 65.77%)p 0.52( 34.23%) 0.0008 -0.0295 0.8105 0.0315 0.1407 -0.5670 1013. (0.00014) RY*( 3) H 74 s( 27.42%)p 2.65( 72.58%) 0.0007 0.0860 0.5165 -0.2591 0.2334 0.7773 1014. (0.00012) RY*( 4) H 74 s( 6.64%)p14.07( 93.36%) 0.0005 -0.0418 0.2542 0.0172 -0.9575 0.1289 1015. (0.00002) RY*( 5) H 74 s( 2.26%)p43.32( 97.74%) 1016. (0.00174) RY*( 1) H 75 s( 98.63%)p 0.01( 1.37%) -0.0030 0.9931 0.0015 0.0295 -0.1044 -0.0439 1017. (0.00022) RY*( 2) H 75 s( 45.40%)p 1.20( 54.60%) -0.0007 -0.0254 0.6733 0.1404 0.1087 -0.7173 1018. (0.00012) RY*( 3) H 75 s( 19.26%)p 4.19( 80.74%) -0.0007 -0.0279 0.4380 0.6897 -0.2765 0.5052 1019. (0.00010) RY*( 4) H 75 s( 35.60%)p 1.81( 64.40%) 1020. (0.00003) RY*( 5) H 75 s( 1.13%)p87.28( 98.87%) 1021. (0.00240) RY*( 1) H 76 s( 98.68%)p 0.01( 1.32%) 0.0016 0.9934 0.0022 -0.0562 0.0004 0.1003 1022. (0.00019) RY*( 2) H 76 s( 84.67%)p 0.18( 15.33%) 0.0017 -0.0445 0.9191 -0.2316 0.1252 0.2898 1023. (0.00013) RY*( 3) H 76 s( 0.85%)p99.99( 99.15%) 0.0002 0.0045 0.0922 -0.4606 -0.8299 -0.3010 1024. (0.00011) RY*( 4) H 76 s( 6.86%)p13.58( 93.14%) 0.0046 0.0413 0.2586 0.8450 -0.4622 0.0612 1025. (0.00004) RY*( 5) H 76 s( 8.96%)p10.16( 91.04%) 1026. (0.00306) RY*( 1) C 77 s( 0.63%)p99.99( 93.41%)d 9.50( 5.97%) 0.0000 0.0008 0.0792 -0.0004 -0.0077 0.5029 0.0072 0.0131 -0.6112 0.0043 0.0038 -0.5543 -0.0045 0.0371 0.0123 -0.0983 -0.0646 0.0434 0.0352 0.0767 0.0127 0.1817 0.0459 1027. (0.00186) RY*( 2) C 77 s( 7.10%)p12.06( 85.62%)d 1.03( 7.28%) 0.0000 0.0098 0.2663 0.0019 -0.0098 0.7080 0.0466 -0.0066 0.5922 -0.0101 -0.0033 0.0423 0.0067 0.0962 0.0351 -0.1239 -0.1177 -0.0576 0.0091 -0.1582 -0.0417 0.0085 -0.0538 1028. (0.00056) RY*( 3) C 77 s( 34.30%)p 1.70( 58.43%)d 0.21( 7.27%) 0.0000 0.0122 0.5849 -0.0277 -0.0003 -0.3665 -0.1137 0.0085 0.2659 0.0363 -0.0136 -0.5912 -0.1239 -0.0143 -0.0665 0.0548 0.1311 -0.0941 0.0385 -0.0631 0.0940 -0.0666 0.1424 1029. (0.00025) RY*( 4) C 77 s( 8.74%)p 1.24( 10.88%)d 9.20( 80.39%) 0.0000 -0.0032 0.2923 -0.0436 0.0033 -0.0131 -0.1056 0.0059 0.0105 0.1129 -0.0021 0.1697 -0.2361 -0.1202 -0.0588 0.3530 -0.1009 0.1880 -0.1907 0.2643 -0.0242 0.6143 -0.3629 1030. (0.00015) RY*( 5) C 77 s( 2.36%)p 5.91( 13.94%)d35.52( 83.71%) 0.0000 -0.0007 0.1417 0.0590 -0.0019 -0.1205 0.1038 -0.0018 0.0682 -0.1091 0.0140 -0.0116 0.3118 0.3036 -0.2337 -0.5250 0.2433 0.3624 -0.1296 0.3455 -0.2454 0.0756 -0.1485 1031. (0.00013) RY*( 6) C 77 s( 8.25%)p 3.08( 25.38%)d 8.04( 66.36%) 0.0000 -0.0083 0.2851 -0.0342 0.0202 0.1530 -0.1095 0.0046 -0.1614 0.1619 0.0067 0.3347 -0.2317 0.1178 -0.1770 0.0618 0.1618 -0.2923 0.2791 0.5140 -0.1476 -0.2554 0.2717 1032. (0.00010) RY*( 7) C 77 s( 12.69%)p 1.24( 15.73%)d 5.64( 71.59%) 1033. (0.00007) RY*( 8) C 77 s( 1.66%)p26.81( 44.56%)d32.36( 53.78%) 1034. (0.00002) RY*( 9) C 77 s( 4.03%)p 2.26( 9.10%)d21.57( 86.87%) 1035. (0.00000) RY*(10) C 77 s( 1.09%)p 1.52( 1.65%)d89.23( 97.26%) 1036. (0.00001) RY*(11) C 77 s( 3.36%)p21.31( 71.49%)d 7.50( 25.15%) 1037. (0.00001) RY*(12) C 77 s( 1.11%)p 4.95( 5.51%)d83.83( 93.37%) 1038. (0.00001) RY*(13) C 77 s( 3.51%)p26.61( 93.51%)d 0.85( 2.98%) 1039. (0.00000) RY*(14) C 77 s( 0.13%)p 8.45( 1.11%)d99.99( 98.76%) 1040. (0.00001) RY*(15) C 77 s( 12.74%)p 4.92( 62.69%)d 1.93( 24.57%) 1041. (0.00000) RY*(16) C 77 s( 0.06%)p55.36( 3.59%)d99.99( 96.35%) 1042. (0.00000) RY*(17) C 77 s( 98.16%)p 0.01( 0.95%)d 0.01( 0.89%) 1043. (0.00000) RY*(18) C 77 s( 0.13%)p20.80( 2.76%)d99.99( 97.10%) 1044. (0.00146) RY*( 1) H 78 s( 96.30%)p 0.04( 3.70%) -0.0027 0.9813 0.0029 -0.0382 -0.0556 0.1801 1045. (0.00018) RY*( 2) H 78 s( 64.13%)p 0.56( 35.87%) 0.0011 -0.0455 0.7995 0.4984 -0.0338 0.3303 1046. (0.00014) RY*( 3) H 78 s( 8.49%)p10.78( 91.51%) 0.0007 -0.0604 0.2850 -0.4964 -0.8170 -0.0328 1047. (0.00009) RY*( 4) H 78 s( 28.91%)p 2.46( 71.09%) 1048. (0.00002) RY*( 5) H 78 s( 2.19%)p44.61( 97.81%) 1049. (0.00187) RY*( 1) H 79 s( 98.53%)p 0.01( 1.47%) -0.0026 0.9926 0.0010 -0.0267 -0.0985 0.0655 1050. (0.00015) RY*( 2) H 79 s( 43.40%)p 1.30( 56.60%) -0.0014 -0.0661 0.6555 0.1818 -0.2528 0.6849 1051. (0.00011) RY*( 3) H 79 s( 1.48%)p66.51( 98.52%) 0.0015 -0.0082 0.1214 -0.9052 0.3261 0.2437 1052. (0.00011) RY*( 4) H 79 s( 55.85%)p 0.79( 44.15%) 0.0011 0.0614 0.7448 0.0031 0.2052 -0.6320 1053. (0.00003) RY*( 5) H 79 s( 0.76%)p99.99( 99.24%) 1054. (0.00164) RY*( 1) H 80 s( 96.71%)p 0.03( 3.29%) -0.0039 0.9834 -0.0035 0.0799 -0.0781 0.1430 1055. (0.00020) RY*( 2) H 80 s( 75.67%)p 0.32( 24.33%) 0.0005 0.0546 0.8682 -0.0371 0.4872 -0.0674 1056. (0.00011) RY*( 3) H 80 s( 22.77%)p 3.39( 77.23%) 0.0022 -0.0450 0.4750 -0.1590 -0.8621 -0.0614 1057. (0.00012) RY*( 4) H 80 s( 1.12%)p88.35( 98.88%) -0.0006 0.0978 -0.0404 0.3937 -0.0351 -0.9124 1058. (0.00002) RY*( 5) H 80 s( 3.76%)p25.62( 96.24%) 1059. (0.00510) RY*( 1) C 81 s( 0.71%)p99.99( 94.62%)d 6.54( 4.66%) 0.0000 -0.0029 0.0844 -0.0013 0.0173 0.6303 -0.0160 0.0173 0.6583 -0.0358 0.0152 0.3343 -0.0384 -0.0244 0.0101 -0.1693 0.0538 -0.0459 0.0623 -0.0821 -0.0110 0.0147 -0.0362 1060. (0.00204) RY*( 2) C 81 s( 3.43%)p26.47( 90.82%)d 1.67( 5.75%) 0.0000 -0.0091 0.1850 -0.0001 0.0063 -0.1540 -0.1147 0.0080 -0.3423 -0.0455 0.0005 0.8646 0.0663 -0.1850 0.0212 -0.0752 -0.0195 0.1105 0.0480 -0.0056 -0.0094 0.0358 -0.0292 1061. (0.00177) RY*( 3) C 81 s( 2.80%)p29.89( 83.61%)d 4.86( 13.59%) 0.0000 -0.0182 0.1658 0.0116 0.0031 0.6789 -0.0183 0.0031 -0.5878 0.0163 0.0061 -0.1346 -0.1044 -0.1821 -0.0006 0.1177 0.0166 -0.1569 -0.0658 -0.0568 0.1368 -0.1753 0.0838 1062. (0.00068) RY*( 4) C 81 s( 15.51%)p 0.87( 13.54%)d 4.57( 70.95%) 0.0000 -0.0026 0.3937 0.0094 0.0008 0.0299 0.0016 0.0147 -0.1494 -0.2364 0.0023 -0.1454 -0.1870 0.2164 0.0921 -0.2620 0.0142 -0.0428 0.2852 0.0094 -0.6335 0.0780 -0.3075 1063. (0.00048) RY*( 5) C 81 s( 57.76%)p 0.31( 17.94%)d 0.42( 24.30%) 0.0000 0.0045 0.7591 -0.0363 0.0118 -0.2129 -0.2134 -0.0001 0.2042 0.1859 0.0025 -0.0972 -0.0513 0.0067 0.1909 0.2113 -0.1220 -0.1373 0.0781 -0.0936 0.2937 -0.1187 0.1137 1064. (0.00042) RY*( 6) C 81 s( 1.91%)p 5.77( 11.00%)d45.67( 87.09%) 0.0000 0.0023 0.1381 -0.0011 -0.0016 -0.0434 0.0657 -0.0030 0.0728 0.1407 0.0146 -0.1001 -0.2616 -0.3632 0.1544 -0.3011 0.1515 0.4832 -0.3193 0.2077 -0.2244 -0.2505 0.3314 1065. (0.00027) RY*( 7) C 81 s( 1.02%)p 6.45( 6.59%)d90.37( 92.39%) 0.0000 -0.0024 0.1007 0.0082 -0.0156 0.1137 0.1883 0.0012 -0.0195 -0.1045 -0.0006 -0.0493 -0.0595 0.1344 0.0040 0.1409 -0.1212 0.6813 0.0842 0.0940 0.3613 -0.0440 -0.5086 1066. (0.00025) RY*( 8) C 81 s( 2.31%)p10.99( 25.39%)d31.28( 72.30%) 0.0000 -0.0035 0.1519 -0.0040 -0.0074 0.0563 -0.0372 0.0016 0.0118 -0.3656 -0.0112 0.0674 0.3329 0.4393 -0.2068 0.2949 0.3498 0.1963 -0.0833 0.0652 -0.1367 -0.2829 0.3598 1067. (0.00020) RY*( 9) C 81 s( 1.78%)p14.75( 26.30%)d40.31( 71.91%) 0.0000 0.0025 0.1283 -0.0369 0.0124 -0.1043 -0.0442 -0.0124 0.1308 -0.4016 0.0118 -0.1522 0.2195 -0.6676 -0.3455 0.0957 0.1824 -0.1223 0.0446 0.1301 0.0019 -0.0707 -0.2697 1068. (0.00019) RY*(10) C 81 s( 0.84%)p64.44( 54.09%)d53.69( 45.07%) 0.0000 -0.0010 0.0900 -0.0174 -0.0006 -0.0938 0.4952 -0.0052 0.0555 -0.0821 0.0008 0.1471 -0.5054 -0.0188 -0.0704 0.4281 0.2394 -0.1300 -0.2956 -0.2214 -0.0832 0.2061 -0.0454 1069. (0.00017) RY*(11) C 81 s( 0.38%)p19.05( 7.18%)d99.99( 92.45%) 0.0000 -0.0013 0.0371 0.0489 -0.0121 0.0996 -0.1679 0.0013 -0.0258 -0.1272 0.0085 -0.1288 0.0058 -0.1765 0.0105 0.1549 0.0106 0.3273 0.2805 -0.1165 -0.0132 0.7176 0.3932 1070. (0.00013) RY*(12) C 81 s( 1.59%)p12.18( 19.38%)d49.67( 79.03%) 0.0000 0.0001 0.1037 -0.0718 0.0072 0.0103 0.1570 -0.0007 -0.0026 0.2676 0.0067 -0.0534 0.3074 -0.0883 -0.3654 -0.0294 -0.2925 0.2048 -0.1037 -0.6565 -0.2652 -0.0915 -0.0154 1071. (0.00006) RY*(13) C 81 s( 9.05%)p 4.21( 38.15%)d 5.83( 52.79%) 1072. (0.00005) RY*(14) C 81 s( 4.59%)p 6.29( 28.88%)d14.49( 66.52%) 1073. (0.00002) RY*(15) C 81 s( 2.21%)p14.19( 31.41%)d29.98( 66.38%) 1074. (0.00002) RY*(16) C 81 s( 11.80%)p 2.81( 33.14%)d 4.66( 55.06%) 1075. (0.00000) RY*(17) C 81 s( 82.17%)p 0.17( 14.03%)d 0.05( 3.80%) 1076. (0.00001) RY*(18) C 81 s( 0.13%)p32.47( 4.13%)d99.99( 95.74%) 1077. (0.00432) RY*( 1) H 82 s( 99.86%)p 0.00( 0.14%) -0.0020 0.9993 0.0007 -0.0310 -0.0107 -0.0178 1078. (0.00029) RY*( 2) H 82 s( 73.82%)p 0.35( 26.18%) -0.0058 -0.0080 0.8591 0.0665 -0.4316 -0.2666 1079. (0.00020) RY*( 3) H 82 s( 0.19%)p99.99( 99.81%) 0.0032 0.0092 0.0421 0.4840 0.5684 -0.6640 1080. (0.00014) RY*( 4) H 82 s( 20.66%)p 3.84( 79.34%) 0.0014 -0.0052 0.4545 -0.5247 0.6820 0.2300 1081. (0.00007) RY*( 5) H 82 s( 5.49%)p17.23( 94.51%) 1082. (0.00297) RY*( 1) C 83 s( 1.32%)p69.73( 92.24%)d 4.86( 6.43%) 0.0000 -0.0027 0.1150 0.0008 0.0030 -0.4975 0.0014 -0.0161 0.6187 0.0058 -0.0041 0.5399 0.0185 0.0117 -0.0166 -0.1481 -0.0495 0.0060 0.0198 0.1411 0.0248 0.1290 0.0443 1083. (0.00213) RY*( 2) C 83 s( 6.00%)p14.66( 87.88%)d 1.02( 6.13%) 0.0000 0.0079 0.2447 0.0023 -0.0096 0.6057 0.0166 0.0006 -0.1803 0.0092 -0.0070 0.6917 0.0215 -0.1190 -0.0882 -0.0365 -0.0093 -0.1495 -0.0074 -0.0485 -0.0463 0.0877 0.0574 1084. (0.00063) RY*( 3) C 83 s( 39.45%)p 1.43( 56.28%)d 0.11( 4.27%) 0.0000 0.0111 0.6275 -0.0260 -0.0100 -0.4902 -0.0804 -0.0092 -0.5501 -0.0782 0.0103 0.0813 0.0185 0.0366 0.0912 0.0233 -0.0563 -0.0971 0.0677 -0.0223 0.0287 -0.1163 -0.0216 1085. (0.00026) RY*( 4) C 83 s( 10.03%)p 1.69( 16.97%)d 7.27( 73.00%) 0.0000 -0.0045 0.3162 -0.0185 0.0041 0.2154 -0.1814 -0.0087 0.1107 -0.1695 0.0024 -0.1987 0.0991 0.3532 -0.0734 -0.4807 0.3077 0.1134 0.0107 0.4170 -0.2930 -0.0370 -0.0023 1086. (0.00017) RY*( 5) C 83 s( 4.29%)p 0.60( 2.60%)d21.69( 93.11%) 0.0000 -0.0048 0.2070 0.0066 0.0169 0.0851 0.0376 0.0024 0.0457 -0.0440 0.0004 -0.1140 -0.0018 0.0664 0.0401 0.2804 -0.1647 0.1150 0.1043 0.1349 -0.0230 0.6863 -0.5527 1087. (0.00015) RY*( 6) C 83 s( 1.62%)p15.53( 25.23%)d45.03( 73.15%) 0.0000 -0.0032 0.1022 -0.0761 0.0095 0.1586 -0.3242 0.0022 0.2041 -0.2763 0.0169 0.0516 0.0307 0.5796 -0.0650 0.3682 -0.2258 0.0839 0.0193 -0.1936 0.3080 -0.2527 0.0344 1088. (0.00009) RY*( 7) C 83 s( 0.21%)p99.99( 25.24%)d99.99( 74.55%) 1089. (0.00010) RY*( 8) C 83 s( 15.99%)p 1.94( 31.09%)d 3.31( 52.92%) 0.0000 -0.0142 0.3958 -0.0552 -0.0045 0.1804 -0.1321 0.0177 0.3691 -0.2337 -0.0137 -0.2413 0.1064 -0.6182 0.2680 0.1688 -0.0471 0.0063 0.0281 0.0061 0.0161 -0.1933 0.0771 1090. (0.00005) RY*( 9) C 83 s( 6.73%)p 0.43( 2.90%)d13.43( 90.37%) 1091. (0.00004) RY*(10) C 83 s( 13.30%)p 3.46( 45.98%)d 3.06( 40.72%) 1092. (0.00000) RY*(11) C 83 s( 0.77%)p10.76( 8.27%)d99.99( 90.96%) 1093. (0.00000) RY*(12) C 83 s( 0.42%)p 5.20( 2.17%)d99.99( 97.41%) 1094. (0.00001) RY*(13) C 83 s( 2.16%)p40.53( 87.62%)d 4.73( 10.22%) 1095. (0.00000) RY*(14) C 83 s( 0.12%)p12.65( 1.56%)d99.99( 98.31%) 1096. (0.00000) RY*(15) C 83 s( 0.19%)p99.99( 88.71%)d58.72( 11.10%) 1097. (0.00000) RY*(16) C 83 s( 96.36%)p 0.03( 2.49%)d 0.01( 1.15%) 1098. (0.00001) RY*(17) C 83 s( 0.91%)p17.82( 16.22%)d91.02( 82.87%) 1099. (0.00000) RY*(18) C 83 s( 0.16%)p43.29( 6.86%)d99.99( 92.98%) 1100. (0.00225) RY*( 1) H 84 s( 99.04%)p 0.01( 0.96%) -0.0025 0.9952 -0.0007 0.0542 0.0483 -0.0658 1101. (0.00021) RY*( 2) H 84 s( 97.47%)p 0.03( 2.53%) 0.0001 0.0140 0.9872 -0.0435 -0.1394 0.0629 1102. (0.00017) RY*( 3) H 84 s( 0.10%)p99.99( 99.90%) 0.0001 -0.0020 0.0315 -0.8152 0.2403 -0.5261 1103. (0.00010) RY*( 4) H 84 s( 2.79%)p34.88( 97.21%) 0.0022 -0.0692 0.1519 0.3380 0.9215 -0.0934 1104. (0.00005) RY*( 5) H 84 s( 0.62%)p99.99( 99.38%) 1105. (0.00186) RY*( 1) H 85 s( 98.89%)p 0.01( 1.11%) -0.0024 0.9944 0.0011 0.0075 0.0838 -0.0634 1106. (0.00015) RY*( 2) H 85 s( 57.98%)p 0.72( 42.02%) -0.0019 -0.0554 0.7594 0.4229 0.3455 -0.3493 1107. (0.00011) RY*( 3) H 85 s( 11.81%)p 7.47( 88.19%) 0.0035 0.0393 0.3413 -0.3371 -0.7646 -0.4285 1108. (0.00011) RY*( 4) H 85 s( 30.58%)p 2.27( 69.42%) 0.0016 0.0569 0.5500 -0.2803 -0.0661 0.7818 1109. (0.00004) RY*( 5) H 85 s( 0.77%)p99.99( 99.23%) 1110. (0.00156) RY*( 1) H 86 s( 97.17%)p 0.03( 2.83%) -0.0037 0.9857 -0.0031 0.1015 0.1285 -0.0389 1111. (0.00020) RY*( 2) H 86 s( 82.32%)p 0.21( 17.68%) 0.0006 0.0579 0.9055 0.0130 -0.3755 0.1888 1112. (0.00012) RY*( 3) H 86 s( 9.04%)p10.07( 90.96%) 0.0019 -0.0238 0.2997 -0.6450 0.7025 0.0116 1113. (0.00012) RY*( 4) H 86 s( 8.86%)p10.29( 91.14%) 0.0002 -0.1047 0.2786 0.3898 0.2493 -0.8351 1114. (0.00002) RY*( 5) H 86 s( 2.64%)p36.83( 97.36%) 1115. (0.00290) RY*( 1) C 87 s( 0.32%)p99.99( 93.26%)d19.98( 6.42%) 0.0000 -0.0035 0.0566 0.0012 0.0006 0.0759 -0.0030 -0.0173 0.8465 0.0025 -0.0008 -0.4578 -0.0176 0.1030 0.0497 -0.1102 -0.0213 -0.0967 -0.0621 0.0840 -0.0014 0.1321 0.0280 1116. (0.00191) RY*( 2) C 87 s( 12.13%)p 6.64( 80.55%)d 0.60( 7.33%) 0.0000 0.0065 0.3481 0.0018 -0.0092 0.8826 0.0231 -0.0013 -0.0285 0.0148 -0.0108 0.1567 0.0127 -0.1353 -0.0172 -0.1522 -0.0660 -0.0765 -0.0697 0.0581 0.0108 -0.0597 -0.0968 1117. (0.00073) RY*( 3) C 87 s( 50.28%)p 0.95( 47.59%)d 0.04( 2.12%) 0.0000 0.0088 0.7088 -0.0192 0.0067 -0.1734 0.0258 -0.0032 -0.3386 -0.0538 -0.0092 -0.5616 -0.1101 -0.0166 0.0409 0.0312 0.0151 0.0254 0.0412 0.0623 -0.0827 0.0150 0.0692 1118. (0.00025) RY*( 4) C 87 s( 5.27%)p 2.40( 12.65%)d15.58( 82.08%) 0.0000 -0.0043 0.2293 -0.0084 0.0018 -0.0864 0.0288 -0.0058 0.0309 -0.0672 -0.0009 0.2817 -0.1825 0.2266 -0.0109 0.0091 0.0205 -0.1229 0.1765 -0.1351 0.0781 0.7161 -0.4307 1119. (0.00021) RY*( 5) C 87 s( 15.39%)p 2.29( 35.24%)d 3.21( 49.37%) 0.0000 -0.0149 0.3916 -0.0181 0.0032 -0.1658 0.0215 0.0034 0.2357 -0.0801 0.0237 0.4999 -0.1095 0.4159 -0.1228 0.1538 -0.0226 0.0201 -0.0762 0.3225 -0.2042 -0.2899 0.2134 1120. (0.00014) RY*( 6) C 87 s( 0.91%)p32.22( 29.33%)d76.63( 69.76%) 0.0000 0.0011 -0.0370 0.0880 -0.0124 -0.0855 0.0074 -0.0035 -0.1234 0.2464 0.0075 -0.0689 0.4528 0.1685 -0.1358 -0.2343 0.0380 -0.6137 0.2096 0.2902 -0.1899 -0.0901 -0.2133 1121. (0.00011) RY*( 7) C 87 s( 7.74%)p 1.75( 13.57%)d10.17( 78.69%) 0.0000 -0.0067 0.2778 0.0126 -0.0175 -0.1272 -0.0579 0.0117 0.1692 0.1286 0.0066 0.1289 0.2322 -0.1988 0.0833 0.3884 -0.2522 -0.3550 0.0398 -0.4415 0.3997 -0.2082 0.0191 1122. (0.00006) RY*( 8) C 87 s( 1.33%)p29.61( 39.43%)d44.48( 59.24%) 1123. (0.00005) RY*( 9) C 87 s( 3.59%)p 9.33( 33.52%)d17.50( 62.89%) 1124. (0.00003) RY*(10) C 87 s( 0.09%)p99.99( 16.24%)d99.99( 83.66%) 1125. (0.00000) RY*(11) C 87 s( 1.60%)p43.08( 68.82%)d18.52( 29.58%) 1126. (0.00000) RY*(12) C 87 s( 1.60%)p 3.64( 5.83%)d57.88( 92.57%) 1127. (0.00000) RY*(13) C 87 s( 97.98%)p 0.02( 1.64%)d 0.00( 0.37%) 1128. (0.00000) RY*(14) C 87 s( 1.36%)p 9.71( 13.16%)d63.02( 85.48%) 1129. (0.00000) RY*(15) C 87 s( 0.02%)p99.99( 94.68%)d99.99( 5.29%) 1130. (0.00000) RY*(16) C 87 s( 0.23%)p12.75( 2.95%)d99.99( 96.81%) 1131. (0.00000) RY*(17) C 87 s( 0.03%)p99.99( 3.48%)d99.99( 96.49%) 1132. (0.00000) RY*(18) C 87 s( 0.16%)p50.67( 8.35%)d99.99( 91.49%) 1133. (0.00176) RY*( 1) H 88 s( 97.67%)p 0.02( 2.33%) -0.0036 0.9883 -0.0009 -0.0111 0.0785 0.1306 1134. (0.00018) RY*( 2) H 88 s( 96.66%)p 0.03( 3.34%) 0.0013 0.0255 0.9828 0.0061 -0.0051 -0.1825 1135. (0.00013) RY*( 3) H 88 s( 3.50%)p27.55( 96.50%) -0.0019 -0.0992 0.1587 -0.4873 -0.1982 0.8296 1136. (0.00012) RY*( 4) H 88 s( 0.38%)p99.99( 99.62%) -0.0016 0.0605 0.0092 0.5061 -0.8547 0.0985 1137. (0.00002) RY*( 5) H 88 s( 1.82%)p53.93( 98.18%) 1138. (0.00194) RY*( 1) H 89 s( 98.66%)p 0.01( 1.34%) -0.0029 0.9933 0.0012 -0.0625 0.0850 0.0480 1139. (0.00017) RY*( 2) H 89 s( 67.84%)p 0.47( 32.16%) 0.0003 -0.0252 0.8233 -0.3142 -0.1918 0.4314 1140. (0.00013) RY*( 3) H 89 s( 6.28%)p14.92( 93.72%) -0.0026 -0.0447 0.2466 0.5325 0.7670 0.2555 1141. (0.00010) RY*( 4) H 89 s( 26.46%)p 2.78( 73.54%) 1142. (0.00004) RY*( 5) H 89 s( 0.78%)p99.99( 99.22%) 1143. (0.00111) RY*( 1) H 90 s( 96.65%)p 0.03( 3.35%) -0.0023 0.9831 -0.0093 -0.0668 0.0128 0.1698 1144. (0.00028) RY*( 2) H 90 s( 94.52%)p 0.06( 5.48%) 0.0025 0.0430 0.9712 -0.0357 0.0839 -0.2157 1145. (0.00014) RY*( 3) H 90 s( 1.89%)p51.79( 98.11%) 0.0046 -0.0457 0.1298 0.7728 0.2760 0.5546 1146. (0.00012) RY*( 4) H 90 s( 0.99%)p99.87( 99.01%) -0.0014 0.0985 0.0146 0.5096 -0.7969 -0.3088 1147. (0.00002) RY*( 5) H 90 s( 5.97%)p15.75( 94.03%) 1148. (0.00628) RY*( 1) C 91 s( 0.09%)p99.99( 95.26%)d53.22( 4.65%) 0.0000 0.0280 0.0035 -0.0089 0.0133 0.3284 0.0067 -0.0172 -0.5487 -0.0006 -0.0279 -0.7365 0.0019 -0.0520 0.1309 0.0552 0.0129 -0.0147 -0.1004 0.0382 -0.0252 0.0062 -0.1050 1149. (0.00456) RY*( 2) C 91 s( 12.32%)p 6.28( 77.35%)d 0.84( 10.33%) 0.0000 0.0130 0.3507 -0.0040 0.0165 -0.8239 0.0233 -0.0048 -0.1987 0.0122 -0.0065 -0.2322 0.0170 -0.0299 0.0325 -0.0644 0.1085 -0.1354 0.0963 0.0390 -0.0780 -0.2030 0.0950 1150. (0.00191) RY*( 3) C 91 s( 0.05%)p99.99( 94.59%)d99.99( 5.37%) 0.0000 -0.0116 0.0156 -0.0095 -0.0026 0.0273 -0.0212 0.0135 -0.7835 0.0133 -0.0061 0.5743 0.0218 0.0707 -0.0676 -0.0395 0.0351 -0.0241 0.1074 -0.0151 -0.1111 0.1146 -0.0591 1151. (0.00177) RY*( 4) C 91 s( 63.49%)p 0.23( 14.76%)d 0.34( 21.75%) 0.0000 -0.0018 0.7963 -0.0298 -0.0044 0.3727 -0.0078 -0.0084 0.0728 0.0183 -0.0286 0.0426 0.0184 0.3262 -0.0839 0.0292 -0.0827 -0.1879 0.1087 -0.0063 0.0594 -0.1408 0.1605 1152. (0.00066) RY*( 5) C 91 s( 15.60%)p 0.13( 1.98%)d 5.28( 82.41%) 0.0000 -0.0241 0.3937 -0.0206 0.0016 -0.0234 0.0020 0.0093 0.0443 0.0837 0.0046 0.0300 0.0963 -0.4435 0.0933 -0.2975 -0.0250 0.1612 -0.3210 0.0411 -0.0204 0.6312 0.0102 1153. (0.00058) RY*( 6) C 91 s( 3.69%)p 0.54( 2.00%)d25.59( 94.32%) 0.0000 -0.0097 0.1917 -0.0035 -0.0105 -0.0145 -0.0914 -0.0003 -0.0005 -0.0194 0.0010 0.0486 0.0924 -0.0286 0.2027 0.2258 0.1499 0.7046 0.2730 0.3312 0.2286 -0.1225 -0.2828 1154. (0.00054) RY*( 7) C 91 s( 1.81%)p 2.07( 3.74%)d52.30( 94.45%) 0.0000 -0.0087 0.1331 -0.0164 -0.0060 0.1059 -0.1418 -0.0130 0.0123 -0.0602 0.0014 0.0206 0.0409 -0.3818 -0.1812 -0.1339 0.0036 0.2681 -0.0161 -0.5902 -0.3375 -0.4301 -0.1691 1155. (0.00041) RY*( 8) C 91 s( 1.03%)p 5.04( 5.20%)d90.99( 93.77%) 0.0000 0.0284 0.0840 0.0494 0.0004 -0.0300 -0.1234 -0.0063 0.0204 -0.0504 0.0035 0.0640 0.1695 -0.3212 -0.0357 0.8570 -0.0349 -0.2082 -0.0638 -0.0083 -0.1804 0.1227 0.0504 1156. (0.00033) RY*( 9) C 91 s( 0.35%)p39.52( 13.94%)d99.99( 85.71%) 0.0000 0.0191 -0.0335 0.0452 -0.0024 0.1883 0.1091 0.0057 -0.0058 0.2725 -0.0049 0.1133 0.0696 -0.5694 0.0405 -0.1863 -0.0169 -0.2867 0.1559 0.4720 0.0570 -0.3945 0.0897 1157. (0.00016) RY*(10) C 91 s( 0.37%)p99.99( 54.33%)d99.99( 45.30%) 0.0000 -0.0016 0.0609 0.0002 -0.0037 0.0185 0.4259 -0.0101 0.1201 0.5325 0.0031 -0.0315 -0.2500 0.0864 -0.0220 0.1036 0.2509 -0.0630 0.1973 -0.0545 -0.3552 0.1601 -0.4168 1158. (0.00006) RY*(11) C 91 s( 0.76%)p19.01( 14.43%)d99.99( 84.81%) 1159. (0.00006) RY*(12) C 91 s( 1.41%)p65.53( 92.21%)d 4.53( 6.38%) 1160. (0.00005) RY*(13) C 91 s( 0.26%)p46.28( 12.06%)d99.99( 87.68%) 1161. (0.00006) RY*(14) C 91 s( 0.12%)p99.99( 11.90%)d99.99( 87.98%) 1162. (0.00006) RY*(15) C 91 s( 0.59%)p21.33( 12.49%)d99.99( 86.92%) 1163. (0.00001) RY*(16) C 91 s( 0.01%)p 1.00( 93.06%)d 0.07( 6.93%) 1164. (0.00001) RY*(17) C 91 s( 98.24%)p 0.01( 0.60%)d 0.01( 1.15%) 1165. (0.00001) RY*(18) C 91 s( 0.07%)p 2.53( 0.18%)d99.99( 99.75%) 1166. (0.00672) RY*( 1) C 92 s( 0.52%)p99.99( 91.82%)d14.67( 7.66%) 0.0000 -0.0058 0.0719 0.0032 -0.0215 -0.5720 0.0119 -0.0200 -0.3775 -0.0130 0.0102 0.6682 -0.0257 0.0495 0.0415 -0.0580 -0.0728 0.0356 -0.2063 -0.0210 0.1390 0.0078 -0.0089 1167. (0.00441) RY*( 2) C 92 s( 4.18%)p21.85( 91.37%)d 1.06( 4.45%) 0.0000 0.0025 0.2044 0.0062 0.0163 -0.2854 -0.0018 -0.0057 0.8815 0.0107 -0.0049 0.2303 0.0414 0.0497 0.1093 0.0140 0.0890 -0.0385 -0.0716 -0.0033 -0.0849 0.0455 -0.0777 1168. (0.00402) RY*( 3) C 92 s( 0.06%)p99.99( 95.77%)d75.31( 4.18%) 0.0000 -0.0028 0.0229 -0.0047 -0.0066 0.7234 -0.0145 0.0111 0.0431 0.0020 -0.0119 0.6573 0.0003 -0.0042 0.0446 -0.0026 0.0216 -0.0294 0.0413 0.0777 -0.0010 -0.0858 -0.1527 1169. (0.00195) RY*( 4) C 92 s( 86.97%)p 0.06( 5.12%)d 0.09( 7.91%) 0.0000 -0.0097 0.9325 -0.0054 0.0083 0.0769 -0.0699 0.0149 -0.1496 -0.0556 -0.0078 -0.1042 0.0608 0.1733 -0.1396 -0.1284 0.0476 -0.0180 0.0883 -0.0257 0.0295 -0.0305 0.0158 1170. (0.00068) RY*( 5) C 92 s( 0.52%)p18.05( 9.34%)d99.99( 90.14%) 0.0000 -0.0031 0.0701 -0.0161 0.0045 0.1385 0.0793 -0.0001 0.1195 0.2222 -0.0034 -0.0218 0.0615 0.0016 -0.0037 0.2336 -0.2454 0.6224 -0.2224 -0.3413 0.4325 -0.0135 0.2144 1171. (0.00054) RY*( 6) C 92 s( 0.05%)p41.78( 1.90%)d99.99( 98.05%) 0.0000 0.0006 -0.0108 0.0184 0.0075 0.0046 -0.0125 -0.0034 -0.0613 -0.0744 0.0075 -0.0175 -0.0956 0.4566 0.3998 0.2715 0.2679 0.2114 0.2095 0.4203 0.1922 0.3999 0.0679 1172. (0.00039) RY*( 7) C 92 s( 0.54%)p47.12( 25.53%)d99.99( 73.93%) 0.0000 -0.0070 0.0557 -0.0476 0.0007 0.0510 0.1335 0.0078 -0.0690 -0.3049 -0.0007 -0.1123 -0.3528 -0.1241 0.2443 -0.2031 0.2490 0.3675 -0.3305 -0.2076 -0.2035 0.0945 -0.4724 1173. (0.00027) RY*( 8) C 92 s( 1.93%)p 8.98( 17.36%)d41.72( 80.70%) 0.0000 0.0187 0.1371 0.0137 -0.0070 0.0378 0.0906 0.0085 -0.0163 -0.3156 0.0121 -0.0722 -0.2422 -0.0419 0.2183 0.6240 -0.2981 -0.4312 -0.2344 -0.0743 0.1133 -0.1257 -0.0659 1174. (0.00026) RY*( 9) C 92 s( 0.45%)p 4.97( 2.22%)d99.99( 97.34%) 0.0000 0.0054 0.0647 -0.0157 0.0077 -0.0226 -0.0229 -0.0041 0.0234 -0.0342 0.0069 -0.0368 -0.1340 -0.0883 0.0547 0.0063 -0.0512 0.2946 -0.2483 0.6102 -0.2232 -0.5637 0.2674 1175. (0.00013) RY*(10) C 92 s( 3.70%)p 0.54( 2.00%)d25.50( 94.31%) 0.0000 0.0112 0.0847 0.1723 0.0057 -0.0665 0.0314 -0.0084 0.0222 -0.0114 -0.0059 -0.0294 0.1137 -0.3713 -0.2479 0.1043 -0.3907 0.1856 0.1324 0.4373 0.1101 0.2893 -0.4912 1176. (0.00013) RY*(11) C 92 s( 0.61%)p21.35( 13.00%)d99.99( 86.39%) 0.0000 -0.0032 -0.0276 0.0729 -0.0037 0.1562 -0.1410 -0.0093 0.0952 -0.2686 -0.0074 -0.0570 -0.0342 -0.0396 0.0611 -0.4882 -0.2297 -0.1944 -0.4273 0.1731 0.2799 0.3689 0.3205 1177. (0.00009) RY*(12) C 92 s( 2.53%)p 1.19( 3.02%)d37.33( 94.45%) 1178. (0.00005) RY*(13) C 92 s( 0.80%)p 6.40( 5.12%)d99.99( 94.08%) 1179. (0.00005) RY*(14) C 92 s( 2.13%)p29.75( 63.47%)d16.12( 34.39%) 1180. (0.00003) RY*(15) C 92 s( 0.38%)p99.99( 74.61%)d65.22( 25.01%) 1181. (0.00001) RY*(16) C 92 s( 0.04%)p99.99( 95.08%)d99.99( 4.87%) 1182. (0.00001) RY*(17) C 92 s( 94.35%)p 0.01( 0.80%)d 0.05( 4.85%) 1183. (0.00001) RY*(18) C 92 s( 0.29%)p 8.85( 2.61%)d99.99( 97.10%) 1184. (0.00531) RY*( 1) C 93 s( 0.59%)p99.99( 93.02%)d10.84( 6.39%) 0.0000 -0.0206 0.0728 -0.0129 0.0169 0.3540 -0.0121 0.0275 0.8906 -0.0058 -0.0024 0.1020 0.0088 -0.0259 -0.0782 0.0436 -0.1471 -0.0244 -0.0180 0.0220 0.1277 -0.0009 0.1259 1185. (0.00184) RY*( 2) C 93 s( 6.36%)p13.37( 85.01%)d 1.36( 8.63%) 0.0000 0.0163 0.2516 -0.0041 -0.0096 0.5403 0.0732 0.0098 -0.1008 0.0409 0.0180 -0.7323 -0.0649 0.0187 0.0562 -0.2095 0.1130 -0.0262 -0.0600 0.0824 -0.0294 0.0682 -0.0978 1186. (0.00099) RY*( 3) C 93 s( 0.06%)p99.99( 84.38%)d99.99( 15.56%) 0.0000 -0.0013 0.0237 -0.0024 -0.0020 0.6601 -0.0705 0.0024 -0.3333 0.0226 -0.0031 0.5359 -0.0656 -0.1970 0.0561 -0.1127 0.0281 -0.1755 0.0509 -0.2193 0.0839 -0.0985 0.0440 1187. (0.00077) RY*( 4) C 93 s( 75.61%)p 0.11( 8.38%)d 0.21( 16.01%) 0.0000 -0.0130 0.8682 -0.0472 0.0129 -0.1598 -0.1225 0.0188 -0.0642 -0.0180 -0.0069 0.1006 0.1677 0.1206 -0.0845 0.0015 -0.0253 0.1652 -0.1158 -0.2158 0.1590 -0.1091 0.1155 1188. (0.00047) RY*( 5) C 93 s( 0.38%)p 6.99( 2.69%)d99.99( 96.93%) 0.0000 -0.0072 0.0614 0.0045 0.0094 -0.0677 0.0112 0.0033 0.0629 0.0170 -0.0007 0.1220 0.0543 -0.2128 -0.0568 -0.4561 0.0620 0.1918 0.1255 0.4819 0.0860 -0.5341 -0.3626 1189. (0.00043) RY*( 6) C 93 s( 2.78%)p 3.77( 10.48%)d31.16( 86.74%) 0.0000 -0.0141 0.1646 0.0233 0.0087 -0.1186 -0.0680 0.0136 0.1439 0.0399 -0.0082 0.2382 0.0821 0.0252 0.1441 -0.4863 0.3470 -0.2061 0.0119 0.1121 -0.2804 0.5894 -0.0885 1190. (0.00028) RY*( 7) C 93 s( 5.51%)p 4.80( 26.44%)d12.34( 68.05%) 0.0000 0.0045 0.2305 -0.0444 0.0065 -0.0547 0.2821 0.0024 -0.0186 -0.1433 -0.0068 0.0335 -0.3996 0.2007 -0.2917 0.0890 0.0495 -0.4594 0.4636 0.1979 -0.1728 -0.1419 0.1720 1191. (0.00016) RY*( 8) C 93 s( 3.98%)p 5.91( 23.56%)d18.19( 72.46%) 0.0000 0.0247 0.1803 0.0819 0.0013 0.0573 -0.2983 -0.0019 0.0138 -0.0736 -0.0027 -0.0337 0.3695 -0.2495 0.2870 0.5054 -0.0198 -0.3049 0.1339 0.2485 -0.3083 -0.0798 -0.2237 1192. (0.00013) RY*( 9) C 93 s( 6.84%)p 2.41( 16.46%)d11.22( 76.71%) 0.0000 -0.0095 -0.0116 0.2610 0.0115 -0.0163 0.0223 -0.0057 0.0594 -0.3279 -0.0174 0.0848 -0.2123 0.4330 0.3132 -0.0041 0.0880 -0.2922 -0.5138 -0.0005 0.0866 -0.2423 -0.2414 1193. (0.00009) RY*(10) C 93 s( 0.13%)p99.99( 15.58%)d99.99( 84.29%) 1194. (0.00003) RY*(11) C 93 s( 3.40%)p 4.13( 14.02%)d24.31( 82.58%) 1195. (0.00003) RY*(12) C 93 s( 3.08%)p26.21( 80.64%)d 5.29( 16.29%) 1196. (0.00002) RY*(13) C 93 s( 1.00%)p11.60( 11.64%)d87.04( 87.35%) 1197. (0.00001) RY*(14) C 93 s( 0.89%)p16.92( 15.07%)d94.32( 84.04%) 1198. (0.00000) RY*(15) C 93 s( 1.37%)p10.85( 14.90%)d61.00( 83.73%) 1199. (0.00001) RY*(16) C 93 s( 86.87%)p 0.08( 7.15%)d 0.07( 5.98%) 1200. (0.00000) RY*(17) C 93 s( 0.19%)p 9.19( 1.77%)d99.99( 98.04%) 1201. (0.00000) RY*(18) C 93 s( 1.09%)p81.85( 88.92%)d 9.19( 9.99%) 1202. (0.00309) RY*( 1) H 94 s( 99.19%)p 0.01( 0.81%) -0.0030 0.9959 -0.0005 -0.0554 -0.0627 0.0329 1203. (0.00027) RY*( 2) H 94 s( 86.35%)p 0.16( 13.65%) 0.0033 0.0154 0.9291 -0.0723 0.3500 0.0937 1204. (0.00027) RY*( 3) H 94 s( 1.57%)p62.77( 98.43%) 0.0005 0.0012 0.1252 0.7378 -0.3336 0.5733 1205. (0.00007) RY*( 4) H 94 s( 4.06%)p23.61( 95.94%) 1206. (0.00003) RY*( 5) H 94 s( 8.85%)p10.30( 91.15%) 1207. (0.00546) RY*( 1) C 95 s( 0.62%)p99.99( 89.13%)d16.45( 10.25%) 0.0000 -0.0268 0.0633 -0.0389 -0.0132 0.3483 0.0079 0.0192 -0.4722 -0.0095 0.0297 -0.7384 -0.0141 -0.0853 0.2086 0.0822 -0.0005 -0.0168 -0.1436 0.0461 -0.0421 0.0242 -0.1399 1208. (0.00188) RY*( 2) C 95 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0003 0.0001 -0.0229 -0.5824 0.1114 -0.0307 -0.7583 0.1520 0.0093 0.2118 -0.0469 -0.0009 0.0072 0.0157 0.0154 0.0155 0.0199 -0.0066 -0.0093 -0.0123 -0.0111 1209. (0.00099) RY*( 3) C 95 s( 0.68%)p99.99( 84.03%)d22.43( 15.29%) 0.0000 0.0000 0.0825 -0.0013 -0.0001 0.6414 0.0968 -0.0005 -0.3459 -0.0517 0.0013 0.5395 0.0787 0.1532 -0.0697 0.1157 -0.0432 0.0012 -0.0414 -0.0818 -0.0065 0.3001 -0.1039 1210. (0.00070) RY*( 4) C 95 s( 55.54%)p 0.08( 4.57%)d 0.72( 39.89%) 0.0000 -0.0017 0.7452 0.0034 -0.0032 -0.1226 0.0199 0.0042 0.1222 -0.0377 0.0059 0.1025 -0.0579 -0.3611 0.2263 -0.1103 0.0726 0.2635 -0.2381 0.0005 -0.0582 0.2187 -0.1499 1211. (0.00046) RY*( 5) C 95 s( 0.14%)p 3.22( 0.45%)d99.99( 99.41%) 0.0000 0.0002 0.0373 0.0045 -0.0061 0.0396 0.0150 0.0033 -0.0039 -0.0201 -0.0055 0.0438 0.0183 0.2857 0.1877 0.1466 0.0741 0.5128 0.2161 0.6264 0.3231 -0.1740 -0.1162 1212. (0.00025) RY*( 6) C 95 s( 16.75%)p 0.23( 3.84%)d 4.74( 79.41%) 0.0000 -0.0215 0.3910 -0.1189 -0.0108 0.0399 -0.0877 0.0141 -0.0526 0.0894 0.0207 -0.0616 0.1176 0.6133 -0.0874 -0.3987 0.2502 -0.0922 -0.0964 -0.2248 0.0643 -0.3404 0.0191 1213. (0.00018) RY*( 7) C 95 s( 0.06%)p99.99( 11.85%)d99.99( 88.09%) 0.0000 -0.0008 0.0197 -0.0135 -0.0011 0.0227 0.1820 -0.0005 0.0379 0.2787 0.0013 -0.0152 -0.0741 0.0206 -0.0040 0.0782 -0.4856 0.0820 -0.4624 -0.1241 0.5583 -0.0699 0.2933 1214. (0.00009) RY*( 8) C 95 s( 22.36%)p 0.03( 0.76%)d 3.44( 76.88%) 1215. (0.00006) RY*( 9) C 95 s( 0.03%)p99.99( 55.60%)d99.99( 44.37%) 1216. (0.00004) RY*(10) C 95 s( 3.23%)p 5.09( 16.43%)d24.87( 80.34%) 1217. (0.00003) RY*(11) C 95 s( 0.53%)p65.60( 34.63%)d99.99( 64.85%) 1218. (0.00002) RY*(12) C 95 s( 13.16%)p 4.72( 62.13%)d 1.88( 24.71%) 1219. (0.00003) RY*(13) C 95 s( 1.70%)p 0.94( 1.59%)d56.98( 96.71%) 1220. (0.00001) RY*(14) C 95 s( 0.42%)p99.99( 93.07%)d15.43( 6.51%) 1221. (0.00001) RY*(15) C 95 s( 4.24%)p 1.46( 6.19%)d21.14( 89.58%) 1222. (0.00000) RY*(16) C 95 s( 0.70%)p23.20( 16.22%)d99.99( 83.08%) 1223. (0.00000) RY*(17) C 95 s( 79.38%)p 0.19( 15.25%)d 0.07( 5.37%) 1224. (0.00000) RY*(18) C 95 s( 0.60%)p 7.50( 4.52%)d99.99( 94.87%) 1225. (0.00187) RY*( 1) H 96 s( 99.08%)p 0.01( 0.92%) 0.0017 0.9954 0.0025 -0.0350 0.0465 0.0761 1226. (0.00022) RY*( 2) H 96 s( 88.90%)p 0.12( 11.10%) 0.0029 -0.0280 0.9424 0.0545 0.0616 0.3229 1227. (0.00023) RY*( 3) H 96 s( 3.77%)p25.53( 96.23%) 0.0007 -0.0051 0.1941 -0.7354 0.3920 -0.5175 1228. (0.00006) RY*( 4) H 96 s( 0.00%)p 1.00(100.00%) 1229. (0.00004) RY*( 5) H 96 s( 8.27%)p11.09( 91.73%) 1230. (0.00532) RY*( 1) C 97 s( 0.83%)p99.99( 92.83%)d 7.60( 6.34%) 0.0000 -0.0209 0.0881 -0.0122 -0.0192 -0.6581 0.0037 -0.0221 -0.4998 0.0153 0.0134 0.4940 0.0029 -0.0237 -0.0732 0.0430 0.0762 -0.0247 0.1896 0.0103 -0.1145 0.0016 -0.0055 1231. (0.00185) RY*( 2) C 97 s( 6.55%)p12.85( 84.14%)d 1.42( 9.31%) 0.0000 0.0160 0.2554 0.0028 -0.0081 0.0940 -0.0219 0.0146 -0.7186 -0.0948 0.0160 -0.5522 -0.0363 0.0249 0.0497 -0.0045 0.0221 0.1629 -0.1563 -0.1708 0.0617 -0.0608 -0.0432 1232. (0.00108) RY*( 3) C 97 s( 0.29%)p99.99( 85.96%)d47.94( 13.76%) 0.0000 0.0002 0.0535 -0.0033 0.0041 -0.6594 0.0460 -0.0013 0.3475 -0.0209 0.0030 -0.5428 0.0825 0.0391 0.0398 0.0096 0.0383 -0.1019 0.0543 -0.1860 0.0710 0.2774 -0.0544 1233. (0.00081) RY*( 4) C 97 s( 74.79%)p 0.12( 8.75%)d 0.22( 16.46%) 0.0000 -0.0149 0.8637 -0.0403 -0.0158 0.0890 0.0114 -0.0185 0.1867 0.1739 0.0029 0.0883 0.0771 0.1085 -0.0956 -0.3015 0.1936 -0.0367 0.0586 0.0659 -0.0762 -0.0106 -0.0173 1234. (0.00046) RY*( 5) C 97 s( 0.37%)p26.50( 9.84%)d99.99( 89.79%) 0.0000 -0.0134 0.0549 0.0228 -0.0111 -0.1498 -0.0323 -0.0094 0.1659 0.0752 -0.0018 0.1792 0.0970 -0.3662 -0.0593 -0.1480 -0.1774 0.3771 -0.3808 -0.5241 0.1466 -0.3427 -0.0780 1235. (0.00044) RY*( 6) C 97 s( 1.70%)p 2.64( 4.49%)d55.11( 93.80%) 0.0000 -0.0088 0.1289 0.0182 -0.0005 -0.0112 -0.0377 -0.0134 0.0759 -0.0145 0.0047 0.1921 -0.0179 0.4748 0.2287 0.3904 0.0447 0.5316 -0.1222 -0.0539 0.2628 0.2830 0.2374 1236. (0.00027) RY*( 7) C 97 s( 4.75%)p 5.76( 27.38%)d14.28( 67.87%) 0.0000 0.0036 0.2169 -0.0220 -0.0012 -0.0087 0.1238 -0.0085 0.0818 -0.3630 -0.0037 0.0010 -0.3461 0.1274 -0.3668 0.3053 -0.3146 -0.2770 0.1412 -0.1986 0.1851 -0.2958 0.2790 1237. (0.00017) RY*( 8) C 97 s( 5.07%)p 5.17( 26.20%)d13.57( 68.74%) 0.0000 0.0220 0.2166 0.0570 0.0019 0.0491 0.0835 -0.0041 -0.0723 0.4301 -0.0007 0.0329 0.2476 -0.2405 0.2739 0.5104 -0.3460 -0.3643 -0.1184 0.0376 0.1251 0.0675 -0.0769 1238. (0.00013) RY*( 9) C 97 s( 7.32%)p 2.28( 16.69%)d10.39( 76.00%) 0.0000 -0.0108 -0.0338 0.2681 0.0056 -0.0240 0.2344 -0.0153 0.0330 -0.0269 -0.0138 0.1199 -0.3077 0.3664 0.3058 0.0201 0.2709 -0.3032 -0.3128 -0.2200 -0.0825 -0.1957 -0.4185 1239. (0.00009) RY*(10) C 97 s( 1.52%)p 8.12( 12.36%)d56.61( 86.12%) 1240. (0.00003) RY*(11) C 97 s( 2.24%)p 4.10( 9.21%)d39.45( 88.54%) 1241. (0.00003) RY*(12) C 97 s( 5.68%)p11.78( 66.93%)d 4.82( 27.39%) 1242. (0.00002) RY*(13) C 97 s( 0.37%)p13.20( 4.94%)d99.99( 94.69%) 1243. (0.00000) RY*(14) C 97 s( 0.28%)p 8.32( 2.36%)d99.99( 97.35%) 1244. (0.00001) RY*(15) C 97 s( 3.37%)p11.23( 37.88%)d17.42( 58.74%) 1245. (0.00001) RY*(16) C 97 s( 0.12%)p99.99( 97.71%)d18.21( 2.17%) 1246. (0.00000) RY*(17) C 97 s( 0.13%)p 9.60( 1.26%)d99.99( 98.61%) 1247. (0.00001) RY*(18) C 97 s( 84.74%)p 0.13( 11.18%)d 0.05( 4.07%) 1248. (0.00301) RY*( 1) H 98 s( 99.28%)p 0.01( 0.72%) -0.0030 0.9964 -0.0005 0.0442 0.0715 -0.0098 1249. (0.00028) RY*( 2) H 98 s( 84.50%)p 0.18( 15.50%) 0.0032 0.0149 0.9191 -0.0555 -0.1159 0.3721 1250. (0.00027) RY*( 3) H 98 s( 3.61%)p26.69( 96.39%) 0.0009 0.0034 0.1900 -0.7783 0.3703 -0.4702 1251. (0.00007) RY*( 4) H 98 s( 3.60%)p26.77( 96.40%) 1252. (0.00004) RY*( 5) H 98 s( 9.02%)p10.08( 90.98%) 1253. (0.00664) RY*( 1) C 99 s( 0.29%)p99.99( 92.38%)d25.37( 7.33%) 0.0000 -0.0067 0.0533 0.0015 0.0114 0.3978 0.0064 0.0268 0.7593 -0.0178 -0.0046 0.4330 -0.0193 0.0190 0.0457 -0.0735 0.1578 0.0251 0.0086 -0.0307 -0.1287 0.0053 -0.1494 1254. (0.00441) RY*( 2) C 99 s( 1.19%)p79.07( 94.05%)d 4.00( 4.76%) 0.0000 -0.0019 0.1090 0.0023 -0.0008 -0.3305 -0.0186 -0.0144 -0.3045 0.0259 -0.0060 0.8582 0.0276 -0.0045 0.0715 0.0242 -0.0673 -0.0453 -0.1672 -0.0300 0.0597 -0.0392 -0.0368 1255. (0.00392) RY*( 3) C 99 s( 0.34%)p99.99( 95.28%)d12.95( 4.39%) 0.0000 0.0048 0.0577 0.0055 0.0067 -0.8194 0.0099 0.0020 0.5060 0.0168 -0.0033 -0.1548 0.0285 0.0960 0.1462 0.0666 0.0734 0.0208 -0.0073 -0.0105 0.0468 0.0081 0.0243 1256. (0.00210) RY*( 4) C 99 s( 87.68%)p 0.03( 2.54%)d 0.11( 9.78%) 0.0000 -0.0109 0.9363 -0.0053 -0.0109 0.0545 0.0211 -0.0125 -0.0442 0.0979 -0.0008 -0.0953 0.0333 0.1839 -0.1386 -0.1577 0.0497 0.0450 0.0293 -0.0851 0.0563 -0.0419 0.0484 1257. (0.00067) RY*( 5) C 99 s( 0.04%)p99.99( 9.62%)d99.99( 90.34%) 0.0000 0.0020 -0.0110 0.0169 -0.0006 0.1400 0.1567 0.0034 0.1264 0.1407 0.0023 -0.0237 -0.1252 0.1325 0.0025 0.5344 -0.3360 0.1478 -0.2427 -0.3348 0.3152 -0.4183 0.1422 1258. (0.00049) RY*( 6) C 99 s( 0.01%)p 1.00( 3.86%)d24.88( 96.13%) 0.0000 -0.0038 0.0092 0.0010 -0.0089 0.0495 0.0762 0.0027 -0.0317 -0.0269 -0.0027 -0.0296 -0.1664 0.2012 0.1105 0.1335 0.0885 -0.0662 -0.4324 -0.3462 -0.2698 0.6426 0.2931 1259. (0.00043) RY*( 7) C 99 s( 0.18%)p81.43( 14.97%)d99.99( 84.85%) 0.0000 0.0081 -0.0088 0.0412 0.0021 -0.0195 -0.1638 0.0036 0.0423 0.1725 -0.0021 0.0945 0.2863 0.0376 -0.2719 0.3346 -0.0024 -0.4514 0.4247 -0.1287 -0.3309 -0.0688 0.3825 1260. (0.00028) RY*( 8) C 99 s( 2.27%)p 7.11( 16.13%)d35.98( 81.60%) 0.0000 0.0158 0.1489 -0.0163 -0.0080 0.0071 0.2665 0.0091 -0.0652 -0.0854 0.0105 -0.0494 -0.2757 0.2042 0.0989 0.4504 0.0024 -0.3308 -0.0320 0.4448 -0.2821 -0.0345 -0.4155 1261. (0.00029) RY*( 9) C 99 s( 0.75%)p14.70( 11.09%)d99.99( 88.16%) 0.0000 0.0047 0.0859 0.0117 0.0039 0.0043 0.1228 -0.0021 -0.0112 0.0210 0.0119 -0.0717 -0.2998 -0.4595 0.3682 -0.1805 0.1096 -0.5570 0.0362 -0.3717 0.0911 -0.1783 -0.0230 1262. (0.00014) RY*(10) C 99 s( 1.84%)p 5.96( 10.95%)d47.47( 87.22%) 0.0000 -0.0025 -0.0510 0.1255 0.0082 -0.0716 0.1414 0.0027 -0.1900 0.1928 -0.0084 0.0088 -0.1040 -0.0018 0.0648 0.1408 0.4488 0.4558 0.2768 -0.3886 -0.3530 -0.1484 -0.2544 1263. (0.00010) RY*(11) C 99 s( 3.87%)p 0.75( 2.90%)d24.06( 93.22%) 1264. (0.00010) RY*(12) C 99 s( 3.61%)p 1.52( 5.49%)d25.18( 90.90%) 0.0000 0.0122 0.1794 0.0614 0.0095 -0.0574 -0.0587 -0.0070 0.0712 -0.1247 -0.0053 -0.0344 0.1618 -0.6104 -0.2442 0.2996 -0.3115 0.1168 0.0036 -0.1592 -0.0397 0.3401 -0.3656 1265. (0.00006) RY*(13) C 99 s( 1.98%)p29.70( 58.78%)d19.82( 39.24%) 1266. (0.00004) RY*(14) C 99 s( 0.87%)p93.43( 80.96%)d20.97( 18.17%) 1267. (0.00004) RY*(15) C 99 s( 0.79%)p 4.73( 3.75%)d99.99( 95.46%) 1268. (0.00000) RY*(16) C 99 s( 0.05%)p99.99( 96.44%)d67.37( 3.51%) 1269. (0.00001) RY*(17) C 99 s( 94.17%)p 0.01( 0.86%)d 0.05( 4.97%) 1270. (0.00001) RY*(18) C 99 s( 0.13%)p 0.73( 0.09%)d99.99( 99.78%) 1271. (0.00577) RY*( 1) C 100 s( 1.88%)p49.99( 94.14%)d 2.11( 3.98%) 0.0000 -0.0089 0.1369 -0.0044 0.0027 0.1087 0.0100 -0.0232 -0.7994 0.0310 -0.0220 -0.5349 0.0479 0.0278 0.0191 0.1202 -0.0369 -0.1103 0.0557 0.0085 -0.0482 -0.0711 -0.0091 1272. (0.00188) RY*( 2) C 100 s( 0.02%)p99.99( 91.94%)d99.99( 8.05%) 0.0000 -0.0033 0.0127 -0.0036 -0.0038 0.7958 0.0822 0.0057 -0.2084 -0.0662 -0.0059 0.4720 0.0931 -0.0994 -0.0294 -0.1381 0.0148 -0.1502 -0.0129 -0.1507 0.0290 -0.0316 0.0559 1273. (0.00172) RY*( 3) C 100 s( 3.51%)p23.36( 81.93%)d 4.15( 14.56%) 0.0000 -0.0177 0.1862 0.0095 0.0074 0.4570 -0.0776 -0.0091 0.4917 0.0951 -0.0064 -0.5932 0.0386 0.2016 -0.1200 -0.2008 -0.0219 -0.1689 0.0110 0.1020 0.0993 -0.0151 0.0255 1274. (0.00061) RY*( 4) C 100 s( 32.15%)p 0.28( 8.98%)d 1.83( 58.87%) 0.0000 -0.0007 0.5670 0.0036 -0.0032 0.0295 0.0320 -0.0127 0.1450 0.1933 -0.0035 0.0933 0.1438 -0.1100 0.4036 0.2581 0.1774 -0.1194 0.1470 -0.0038 -0.4392 0.0401 -0.2919 1275. (0.00049) RY*( 5) C 100 s( 40.30%)p 0.46( 18.39%)d 1.03( 41.31%) 0.0000 0.0043 0.6338 -0.0364 0.0142 -0.2636 -0.2662 0.0006 -0.1075 -0.0600 -0.0025 0.1539 -0.0666 0.0662 -0.2378 -0.3765 0.0028 -0.1296 0.0340 -0.3236 0.2700 0.0802 0.0920 1276. (0.00038) RY*( 6) C 100 s( 9.64%)p 0.51( 4.91%)d 8.87( 85.46%) 0.0000 0.0012 0.3103 -0.0085 -0.0047 -0.0052 0.1070 0.0048 -0.0567 -0.0662 -0.0119 0.1252 0.1189 0.1690 -0.1129 -0.1340 0.0767 0.3589 -0.2216 0.5101 -0.2024 -0.4514 0.3265 1277. (0.00027) RY*( 7) C 100 s( 1.54%)p15.19( 23.32%)d48.95( 75.15%) 0.0000 -0.0059 0.1229 0.0146 -0.0177 0.1869 0.0382 0.0021 -0.0036 0.3500 0.0122 -0.0854 -0.2580 -0.0541 0.1219 0.1086 0.0216 0.6940 0.1086 -0.2656 0.0952 0.2417 0.2998 1278. (0.00025) RY*( 8) C 100 s( 1.12%)p19.14( 21.43%)d69.14( 77.45%) 0.0000 0.0005 0.1005 0.0333 -0.0129 0.0699 0.0660 0.0030 -0.0255 -0.2208 -0.0054 0.0730 0.3875 0.3142 -0.3678 0.3025 0.0902 0.3148 0.2077 0.1228 0.2393 0.2762 -0.3873 1279. (0.00019) RY*( 9) C 100 s( 0.25%)p20.75( 5.29%)d99.99( 94.46%) 0.0000 -0.0013 0.0428 0.0267 -0.0029 0.0443 -0.1884 -0.0100 0.0596 0.0172 0.0170 -0.1056 -0.0014 -0.7562 -0.4107 0.0090 -0.0412 0.1944 0.1044 0.0339 -0.0191 -0.2871 -0.2637 1280. (0.00017) RY*(10) C 100 s( 0.54%)p36.29( 19.74%)d99.99( 79.72%) 0.0000 0.0007 0.0628 -0.0386 0.0036 0.0006 0.1153 0.0075 -0.1065 0.3441 -0.0059 0.1480 -0.1798 0.0092 0.1423 -0.3014 -0.5279 0.0198 0.1730 0.4656 0.1928 0.1306 -0.3257 1281. (0.00012) RY*(11) C 100 s( 1.19%)p48.83( 58.04%)d34.30( 40.77%) 0.0000 -0.0011 0.0998 -0.0440 0.0007 -0.1148 0.6703 0.0003 0.0684 -0.0899 0.0062 -0.1186 0.3017 -0.2200 -0.1859 -0.1493 -0.3278 -0.0299 -0.0784 -0.1821 -0.2210 0.2715 0.1798 1282. (0.00009) RY*(12) C 100 s( 1.08%)p15.62( 16.85%)d76.07( 82.07%) 1283. (0.00005) RY*(13) C 100 s( 8.89%)p 6.41( 57.02%)d 3.83( 34.09%) 1284. (0.00005) RY*(14) C 100 s( 5.03%)p 2.69( 13.55%)d16.18( 81.42%) 1285. (0.00001) RY*(15) C 100 s( 3.29%)p 7.12( 23.39%)d22.30( 73.32%) 1286. (0.00002) RY*(16) C 100 s( 0.35%)p46.97( 16.64%)d99.99( 83.01%) 1287. (0.00002) RY*(17) C 100 s( 4.09%)p 8.27( 33.80%)d15.19( 62.11%) 1288. (0.00000) RY*(18) C 100 s( 85.14%)p 0.13( 10.87%)d 0.05( 3.99%) 1289. (0.00630) RY*( 1) H 101 s( 99.87%)p 0.00( 0.13%) 0.0004 0.9994 -0.0001 0.0285 0.0104 -0.0194 1290. (0.00019) RY*( 2) H 101 s( 82.65%)p 0.21( 17.35%) -0.0053 -0.0042 0.9091 0.0647 0.4016 0.0896 1291. (0.00019) RY*( 3) H 101 s( 0.57%)p99.99( 99.43%) 0.0009 0.0158 0.0737 -0.8873 0.0765 -0.4484 1292. (0.00015) RY*( 4) H 101 s( 10.78%)p 8.28( 89.22%) 0.0019 0.0242 0.3274 -0.2614 -0.7960 0.4361 1293. (0.00007) RY*( 5) H 101 s( 6.15%)p15.25( 93.85%) 1294. (0.00275) RY*( 1) C 102 s( 1.62%)p55.41( 89.70%)d 5.36( 8.68%) 0.0000 -0.0012 0.1272 0.0038 0.0107 -0.8066 -0.0023 0.0130 -0.3882 -0.0005 0.0027 -0.3087 -0.0095 -0.1405 0.0163 0.1604 0.0593 -0.0218 0.0011 0.1870 0.0311 0.0298 0.0168 1295. (0.00198) RY*( 2) C 102 s( 11.73%)p 6.96( 81.60%)d 0.57( 6.68%) 0.0000 0.0090 0.3423 0.0059 -0.0061 0.3440 0.0124 0.0020 0.0747 -0.0136 0.0096 -0.8308 -0.0363 0.0783 0.0752 0.0083 0.0388 -0.2106 -0.0398 0.0227 0.0289 0.0647 0.0438 1296. (0.00066) RY*( 3) C 102 s( 34.69%)p 1.69( 58.72%)d 0.19( 6.59%) 0.0000 0.0087 0.5880 -0.0328 -0.0070 -0.3042 -0.0690 0.0071 0.6759 0.1235 -0.0067 0.1273 0.0383 -0.1035 -0.0443 -0.1598 0.0690 0.0788 0.0353 -0.0197 -0.0691 -0.0411 -0.0931 1297. (0.00027) RY*( 4) C 102 s( 7.51%)p 2.61( 19.62%)d 9.70( 72.87%) 0.0000 -0.0045 0.2729 -0.0248 0.0093 0.2791 -0.1657 0.0029 -0.2293 0.1833 -0.0076 0.0632 -0.0228 -0.5511 0.2300 0.2284 -0.1101 0.3454 -0.0463 0.1578 -0.1745 -0.3317 0.1449 1298. (0.00016) RY*( 5) C 102 s( 1.43%)p 5.81( 8.32%)d63.02( 90.24%) 0.0000 -0.0042 0.1108 0.0451 0.0173 0.0964 0.1218 -0.0116 0.0188 -0.2322 0.0033 0.0564 0.0347 0.0513 0.1047 0.2238 -0.1436 0.3236 -0.1392 0.3630 -0.1736 0.6109 -0.3986 1299. (0.00013) RY*( 6) C 102 s( 2.83%)p 8.53( 24.15%)d25.80( 73.02%) 0.0000 -0.0027 0.1645 -0.0353 0.0017 0.0466 -0.0928 0.0039 -0.2119 0.4190 -0.0186 0.0363 -0.0928 -0.1637 -0.1090 0.1397 -0.1062 -0.0019 0.0919 -0.5745 0.3112 0.3522 -0.3183 1300. (0.00010) RY*( 7) C 102 s( 18.08%)p 1.70( 30.67%)d 2.84( 51.26%) 0.0000 -0.0149 0.4219 -0.0503 0.0009 0.1185 -0.1369 -0.0184 -0.4398 0.2153 0.0152 0.1791 -0.0389 0.5083 -0.2631 -0.2935 0.1307 0.0989 0.0564 0.2504 -0.0579 -0.0521 -0.0064 1301. (0.00008) RY*( 8) C 102 s( 0.12%)p99.99( 12.86%)d99.99( 87.01%) 1302. (0.00005) RY*( 9) C 102 s( 0.52%)p 6.70( 3.46%)d99.99( 96.02%) 1303. (0.00001) RY*(10) C 102 s( 0.80%)p 5.56( 4.47%)d99.99( 94.72%) 1304. (0.00002) RY*(11) C 102 s( 21.22%)p 2.58( 54.72%)d 1.13( 24.06%) 1305. (0.00000) RY*(12) C 102 s( 0.11%)p25.17( 2.87%)d99.99( 97.01%) 1306. (0.00001) RY*(13) C 102 s( 1.94%)p48.26( 93.43%)d 2.40( 4.64%) 1307. (0.00001) RY*(14) C 102 s( 0.11%)p44.00( 4.97%)d99.99( 94.91%) 1308. (0.00001) RY*(15) C 102 s( 0.20%)p99.99( 95.97%)d18.74( 3.82%) 1309. (0.00001) RY*(16) C 102 s( 1.08%)p 4.86( 5.27%)d86.46( 93.65%) 1310. (0.00000) RY*(17) C 102 s( 95.92%)p 0.03( 3.30%)d 0.01( 0.78%) 1311. (0.00000) RY*(18) C 102 s( 0.12%)p51.03( 6.21%)d99.99( 93.67%) 1312. (0.00212) RY*( 1) H 103 s( 98.56%)p 0.01( 1.44%) -0.0019 0.9928 -0.0019 0.0605 -0.0936 0.0444 1313. (0.00025) RY*( 2) H 103 s( 87.53%)p 0.14( 12.47%) -0.0015 0.0288 0.9351 0.1239 0.2999 -0.1393 1314. (0.00014) RY*( 3) H 103 s( 1.77%)p55.42( 98.23%) -0.0013 0.0138 0.1324 -0.5343 0.1846 0.8141 1315. (0.00010) RY*( 4) H 103 s( 11.47%)p 7.72( 88.53%) 0.0040 -0.0818 0.3286 -0.1350 -0.9286 0.0699 1316. (0.00005) RY*( 5) H 103 s( 0.69%)p99.99( 99.31%) 1317. (0.00185) RY*( 1) H 104 s( 98.70%)p 0.01( 1.30%) -0.0031 0.9935 0.0003 -0.0103 -0.0729 0.0872 1318. (0.00017) RY*( 2) H 104 s( 68.05%)p 0.47( 31.95%) -0.0013 -0.0215 0.8247 0.1040 -0.5241 -0.1843 1319. (0.00014) RY*( 3) H 104 s( 10.30%)p 8.71( 89.70%) 0.0022 0.0788 0.3112 -0.5814 0.5493 -0.5071 1320. (0.00010) RY*( 4) H 104 s( 22.33%)p 3.48( 77.67%) 1321. (0.00003) RY*( 5) H 104 s( 0.64%)p99.99( 99.36%) 1322. (0.00164) RY*( 1) H 105 s( 96.92%)p 0.03( 3.08%) -0.0038 0.9845 -0.0026 0.0725 -0.1598 0.0051 1323. (0.00018) RY*( 2) H 105 s( 89.12%)p 0.12( 10.88%) 0.0011 0.0517 0.9426 0.0031 0.3003 -0.1364 1324. (0.00012) RY*( 3) H 105 s( 1.19%)p82.88( 98.81%) 0.0011 0.0148 0.1082 -0.9357 -0.3353 -0.0064 1325. (0.00012) RY*( 4) H 105 s( 9.81%)p 9.20( 90.19%) 0.0006 -0.1129 0.2921 0.2321 -0.5723 0.7215 1326. (0.00002) RY*( 5) H 105 s( 2.99%)p32.50( 97.01%) 1327. (0.00296) RY*( 1) C 106 s( 0.61%)p99.99( 91.09%)d13.62( 8.31%) 0.0000 0.0003 0.0780 0.0037 0.0029 0.1686 0.0127 0.0176 -0.8697 -0.0058 0.0011 0.3533 -0.0261 -0.1769 -0.0554 0.1434 0.0007 -0.1332 -0.0326 0.0699 -0.0211 0.0583 -0.0245 1328. (0.00186) RY*( 2) C 106 s( 8.19%)p10.19( 83.43%)d 1.02( 8.39%) 0.0000 0.0071 0.2859 0.0072 -0.0048 0.7348 -0.0024 0.0009 -0.0442 -0.0370 0.0142 -0.5380 -0.0372 0.1024 -0.0299 -0.0311 -0.0401 -0.1125 -0.0681 0.1779 -0.0080 -0.1156 -0.0870 1329. (0.00068) RY*( 3) C 106 s( 46.83%)p 1.04( 48.88%)d 0.09( 4.29%) 0.0000 0.0106 0.6838 -0.0251 0.0137 0.2109 0.0267 -0.0013 0.3106 0.0801 0.0032 0.5744 0.1029 0.0001 0.0074 -0.0419 0.1065 0.1215 -0.0011 0.0326 -0.0807 0.0296 0.0806 1330. (0.00034) RY*( 4) C 106 s( 28.51%)p 1.36( 38.82%)d 1.15( 32.67%) 0.0000 -0.0108 0.5335 -0.0172 0.0021 -0.4053 0.0763 0.0040 -0.1022 -0.0883 -0.0055 -0.3782 0.2384 -0.1160 -0.0024 0.3743 -0.2163 0.0527 0.0058 -0.1287 0.0659 0.2530 -0.1965 1331. (0.00025) RY*( 5) C 106 s( 3.05%)p 5.38( 16.39%)d26.46( 80.57%) 0.0000 -0.0092 0.1743 -0.0006 -0.0012 -0.2465 0.0306 -0.0063 -0.1735 0.0840 -0.0161 -0.2341 0.0997 -0.3860 0.1069 -0.3895 0.2102 0.3051 -0.2742 0.2045 -0.1269 -0.3911 0.2649 1332. (0.00014) RY*( 6) C 106 s( 2.98%)p 3.71( 11.04%)d28.88( 85.98%) 0.0000 -0.0053 0.1693 -0.0328 -0.0080 -0.2312 0.0756 -0.0104 -0.2003 0.0511 0.0126 -0.0354 0.0830 0.6947 -0.4820 -0.2185 0.1140 -0.0734 -0.0808 -0.0443 0.1668 -0.1570 0.1335 1333. (0.00015) RY*( 7) C 106 s( 6.95%)p 4.30( 29.92%)d 9.08( 63.13%) 0.0000 -0.0067 0.2596 0.0456 -0.0207 -0.2159 -0.3137 0.0036 0.0393 -0.2295 0.0030 -0.0050 -0.3153 -0.1706 0.0695 -0.3381 0.0290 -0.6422 0.1732 -0.0745 0.0558 -0.1342 -0.1144 1334. (0.00009) RY*( 8) C 106 s( 0.15%)p81.25( 12.09%)d99.99( 87.76%) 1335. (0.00007) RY*( 9) C 106 s( 0.61%)p74.35( 45.64%)d87.55( 53.74%) 1336. (0.00003) RY*(10) C 106 s( 0.19%)p99.99( 35.31%)d99.99( 64.50%) 1337. (0.00001) RY*(11) C 106 s( 3.13%)p24.40( 76.40%)d 6.54( 20.47%) 1338. (0.00002) RY*(12) C 106 s( 0.41%)p10.82( 4.47%)d99.99( 95.12%) 1339. (0.00000) RY*(13) C 106 s( 97.59%)p 0.02( 2.11%)d 0.00( 0.30%) 1340. (0.00001) RY*(14) C 106 s( 0.16%)p34.61( 5.46%)d99.99( 94.38%) 1341. (0.00001) RY*(15) C 106 s( 0.05%)p99.99( 89.47%)d99.99( 10.47%) 1342. (0.00001) RY*(16) C 106 s( 0.04%)p27.79( 1.10%)d99.99( 98.86%) 1343. (0.00001) RY*(17) C 106 s( 0.54%)p 9.16( 4.94%)d99.99( 94.52%) 1344. (0.00000) RY*(18) C 106 s( 0.06%)p62.53( 3.73%)d99.99( 96.21%) 1345. (0.00279) RY*( 1) H 107 s( 98.99%)p 0.01( 1.01%) -0.0023 0.9949 -0.0010 -0.0456 -0.0887 -0.0112 1346. (0.00032) RY*( 2) H 107 s( 78.85%)p 0.27( 21.15%) -0.0018 0.0127 0.8879 -0.3370 0.3104 -0.0395 1347. (0.00016) RY*( 3) H 107 s( 7.89%)p11.67( 92.11%) 0.0027 0.0399 0.2780 0.6663 0.0144 0.6906 1348. (0.00008) RY*( 4) H 107 s( 13.76%)p 6.27( 86.24%) 1349. (0.00005) RY*( 5) H 107 s( 0.52%)p99.99( 99.48%) 1350. (0.00290) RY*( 1) H 108 s( 98.86%)p 0.01( 1.14%) -0.0003 0.9943 -0.0009 -0.0268 -0.0189 -0.1016 1351. (0.00029) RY*( 2) H 108 s( 62.06%)p 0.61( 37.94%) -0.0022 0.0076 0.7877 -0.5607 -0.1015 0.2339 1352. (0.00015) RY*( 3) H 108 s( 19.09%)p 4.24( 80.91%) 0.0006 0.0608 0.4326 0.6452 0.5382 0.3213 1353. (0.00010) RY*( 4) H 108 s( 19.50%)p 4.13( 80.50%) 0.0038 -0.0664 0.4365 0.4037 -0.4200 -0.6824 1354. (0.00005) RY*( 5) H 108 s( 0.52%)p99.99( 99.48%) 1355. (0.00163) RY*( 1) H 109 s( 98.32%)p 0.02( 1.68%) -0.0039 0.9916 0.0013 -0.0443 -0.0618 -0.1048 1356. (0.00023) RY*( 2) H 109 s( 66.51%)p 0.50( 33.49%) 0.0004 -0.0343 0.8148 -0.5165 0.1715 -0.1968 1357. (0.00018) RY*( 3) H 109 s( 2.51%)p38.78( 97.49%) -0.0003 0.0341 0.1549 0.6056 0.6997 -0.3442 1358. (0.00015) RY*( 4) H 109 s( 31.04%)p 2.22( 68.96%) 0.0005 0.0514 0.5548 0.5641 -0.3785 0.4776 1359. (0.00002) RY*( 5) H 109 s( 1.64%)p59.94( 98.36%) 1360. (0.00554) RY*( 1) C 110 s( 1.40%)p67.64( 94.82%)d 2.70( 3.78%) 0.0000 -0.0012 0.1183 -0.0055 0.0157 0.5945 -0.0453 -0.0057 0.0342 0.0052 -0.0216 -0.7685 0.0166 0.0395 0.0230 0.0922 -0.0768 -0.1402 0.0332 0.0212 0.0040 -0.0081 0.0055 1361. (0.00222) RY*( 2) C 110 s( 0.02%)p99.99( 93.21%)d99.99( 6.78%) 0.0000 0.0052 0.0116 -0.0022 0.0047 -0.7090 -0.0718 0.0001 0.3556 0.0309 0.0065 -0.5371 -0.0913 -0.0465 -0.0130 -0.0922 0.0284 -0.0742 0.0176 -0.1646 -0.0005 0.1519 -0.0112 1362. (0.00178) RY*( 3) C 110 s( 0.16%)p99.99( 80.17%)d99.99( 19.66%) 0.0000 -0.0145 0.0326 0.0189 0.0035 -0.2474 0.0169 -0.0083 -0.8229 0.0714 -0.0097 -0.2318 0.0634 0.2003 -0.1359 0.0735 0.1505 0.0662 0.1442 -0.2260 -0.0112 -0.1775 0.0461 1363. (0.00068) RY*( 4) C 110 s( 14.08%)p 1.32( 18.64%)d 4.78( 67.28%) 0.0000 -0.0048 0.3747 0.0196 0.0124 -0.1743 -0.3076 0.0049 -0.2209 -0.0382 -0.0074 0.0407 0.0963 0.0153 0.3742 0.2183 -0.4834 -0.1903 -0.3899 0.1369 0.1729 0.0948 -0.0734 1364. (0.00057) RY*( 5) C 110 s( 68.26%)p 0.15( 10.53%)d 0.31( 21.21%) 0.0000 0.0017 0.8256 -0.0310 0.0003 0.0263 0.1061 -0.0118 0.2182 0.1607 -0.0095 0.1076 0.0900 0.2368 -0.0688 -0.0398 0.1621 0.2099 0.1101 -0.1673 0.0254 -0.0645 0.1856 1365. (0.00042) RY*( 6) C 110 s( 0.51%)p24.89( 12.65%)d99.99( 86.84%) 0.0000 -0.0025 0.0710 0.0059 -0.0114 0.0676 0.1166 0.0088 -0.0898 -0.1897 -0.0071 0.0625 0.2453 -0.4889 0.3488 -0.2776 0.0164 -0.2939 0.2896 -0.4306 0.2062 0.0614 0.1687 1366. (0.00029) RY*( 7) C 110 s( 1.85%)p12.36( 22.89%)d40.64( 75.26%) 0.0000 -0.0053 0.1340 0.0232 -0.0019 -0.0305 -0.0497 0.0161 -0.1776 -0.4063 0.0119 -0.1073 0.1302 0.0178 -0.0640 -0.5376 -0.0836 0.3106 0.1450 0.4591 -0.0696 0.3444 0.0190 1367. (0.00026) RY*( 8) C 110 s( 0.24%)p70.69( 16.79%)d99.99( 82.98%) 0.0000 -0.0003 0.0481 -0.0078 -0.0084 0.0553 0.1800 -0.0024 0.0343 -0.1714 -0.0066 0.0414 0.3163 0.0399 -0.3864 0.0355 -0.2754 0.0278 -0.0949 -0.4147 -0.1160 0.2138 -0.6007 1368. (0.00022) RY*( 9) C 110 s( 1.28%)p23.43( 30.01%)d53.63( 68.71%) 0.0000 -0.0009 0.1004 0.0523 0.0018 0.0117 0.3170 0.0140 -0.1440 0.4104 -0.0005 0.0066 -0.1003 -0.1465 -0.3857 -0.2916 0.0518 -0.4033 -0.2897 0.2083 0.3039 0.2150 0.0242 1369. (0.00017) RY*(10) C 110 s( 1.96%)p 2.01( 3.94%)d47.96( 94.10%) 0.0000 -0.0002 0.1353 0.0361 0.0105 -0.0842 -0.1016 -0.0035 0.0543 -0.0244 0.0111 -0.0799 0.1085 -0.4091 -0.1691 -0.1305 -0.0339 0.1141 0.0160 0.2275 0.1736 -0.7261 -0.3232 1370. (0.00011) RY*(11) C 110 s( 0.45%)p52.08( 23.60%)d99.99( 75.95%) 0.0000 0.0001 0.0358 0.0570 0.0019 0.0368 -0.4269 0.0109 -0.0397 0.2102 0.0014 0.0334 0.0734 -0.4930 -0.3935 0.3355 -0.0809 0.2394 0.1844 -0.0175 0.0096 0.3087 0.2356 1371. (0.00012) RY*(12) C 110 s( 2.83%)p20.68( 58.62%)d13.60( 38.54%) 0.0000 -0.0020 0.1536 -0.0690 -0.0057 0.1171 -0.5027 -0.0021 -0.0694 -0.1468 -0.0043 0.1141 -0.5295 -0.0068 -0.1786 -0.3389 0.0404 -0.2626 -0.0837 -0.2660 -0.2841 -0.0694 -0.0687 1372. (0.00005) RY*(13) C 110 s( 8.78%)p 2.68( 23.52%)d 7.72( 67.70%) 1373. (0.00005) RY*(14) C 110 s( 5.70%)p 9.01( 51.39%)d 7.53( 42.91%) 1374. (0.00002) RY*(15) C 110 s( 2.17%)p10.81( 23.49%)d34.20( 74.34%) 1375. (0.00001) RY*(16) C 110 s( 3.62%)p 1.70( 6.15%)d24.95( 90.23%) 1376. (0.00002) RY*(17) C 110 s( 0.22%)p99.99( 22.66%)d99.99( 77.12%) 1377. (0.00000) RY*(18) C 110 s( 86.46%)p 0.08( 7.14%)d 0.07( 6.40%) 1378. (0.00714) RY*( 1) H 111 s( 99.95%)p 0.00( 0.05%) 0.0012 0.9997 -0.0002 -0.0006 -0.0201 -0.0098 1379. (0.00030) RY*( 2) H 111 s( 88.02%)p 0.14( 11.98%) -0.0044 0.0020 0.9382 -0.0548 -0.0732 0.3339 1380. (0.00020) RY*( 3) H 111 s( 3.86%)p24.93( 96.14%) -0.0014 0.0013 0.1964 -0.6962 0.3648 -0.5862 1381. (0.00015) RY*( 4) H 111 s( 3.26%)p29.65( 96.74%) 0.0038 0.0123 0.1802 0.6317 0.7124 -0.2465 1382. (0.00007) RY*( 5) H 111 s( 4.93%)p19.29( 95.07%) 1383. (0.00293) RY*( 1) C 112 s( 0.80%)p99.99( 91.44%)d 9.66( 7.76%) 0.0000 -0.0031 0.0895 0.0035 -0.0125 0.1538 0.0209 -0.0107 0.6232 -0.0032 0.0110 -0.7082 0.0058 -0.1433 -0.0252 0.1840 0.0239 -0.1020 -0.0326 0.0157 -0.0399 0.0807 0.0469 1384. (0.00215) RY*( 2) C 112 s( 5.76%)p15.40( 88.70%)d 0.96( 5.54%) 0.0000 0.0067 0.2399 0.0052 -0.0055 -0.0397 0.0226 0.0097 -0.7244 -0.0064 0.0057 -0.5999 -0.0067 0.1069 0.1048 0.1519 0.0491 0.0280 -0.0144 -0.0136 -0.0622 -0.0273 0.0417 1385. (0.00074) RY*( 3) C 112 s( 51.44%)p 0.90( 46.04%)d 0.05( 2.52%) 0.0000 0.0116 0.7168 -0.0196 -0.0137 -0.6367 -0.1013 0.0027 0.1762 -0.0104 -0.0083 0.1151 -0.0044 -0.0151 -0.0523 0.0698 -0.0631 0.0612 -0.0704 0.0548 0.0212 -0.0339 -0.0097 1386. (0.00031) RY*( 4) C 112 s( 11.29%)p 1.94( 21.90%)d 5.92( 66.81%) 0.0000 -0.0080 0.3357 -0.0132 0.0030 0.3796 -0.1855 -0.0073 -0.1073 0.0621 -0.0003 0.1579 -0.0117 -0.6614 0.3792 -0.0316 -0.0867 -0.1789 0.1157 0.1522 -0.0019 -0.0485 0.0859 1387. (0.00020) RY*( 5) C 112 s( 3.19%)p 2.99( 9.53%)d27.33( 87.27%) 0.0000 -0.0078 0.1773 0.0206 0.0114 0.2509 0.0810 -0.0112 -0.0435 -0.0819 -0.0028 0.1061 -0.0756 0.0027 -0.0111 0.1852 -0.1577 0.2901 -0.2527 -0.0546 -0.0182 0.7032 -0.4095 1388. (0.00014) RY*( 6) C 112 s( 1.95%)p13.02( 25.34%)d37.35( 72.71%) 0.0000 -0.0027 0.1270 0.0578 0.0135 -0.0351 0.4796 0.0097 0.0403 -0.1083 0.0168 0.0784 -0.0457 -0.0067 0.2890 0.0459 0.1078 -0.2359 0.1446 -0.7073 0.2025 0.0647 0.0888 1389. (0.00014) RY*( 7) C 112 s( 19.90%)p 1.75( 34.74%)d 2.28( 45.36%) 0.0000 -0.0131 0.4438 -0.0438 0.0128 0.5250 -0.2519 0.0097 0.0565 0.0169 -0.0006 0.0432 -0.0520 0.3666 -0.2777 -0.2950 0.2205 0.0981 -0.0228 -0.2376 0.0614 -0.1664 0.0919 1390. (0.00009) RY*( 8) C 112 s( 0.06%)p99.99( 18.06%)d99.99( 81.88%) 1391. (0.00006) RY*( 9) C 112 s( 1.82%)p15.54( 28.31%)d38.36( 69.87%) 1392. (0.00002) RY*(10) C 112 s( 2.75%)p19.15( 52.60%)d16.26( 44.65%) 1393. (0.00003) RY*(11) C 112 s( 3.37%)p 1.07( 3.61%)d27.58( 93.02%) 1394. (0.00000) RY*(12) C 112 s( 0.97%)p19.04( 18.44%)d83.22( 80.60%) 1395. (0.00000) RY*(13) C 112 s( 0.02%)p99.99( 65.05%)d99.99( 34.93%) 1396. (0.00000) RY*(14) C 112 s( 0.13%)p10.21( 1.31%)d99.99( 98.56%) 1397. (0.00000) RY*(15) C 112 s( 95.63%)p 0.02( 2.39%)d 0.02( 1.98%) 1398. (0.00000) RY*(16) C 112 s( 0.20%)p18.19( 3.55%)d99.99( 96.25%) 1399. (0.00001) RY*(17) C 112 s( 0.25%)p99.99( 83.77%)d63.02( 15.98%) 1400. (0.00000) RY*(18) C 112 s( 0.51%)p10.79( 5.51%)d99.99( 93.98%) 1401. (0.00170) RY*( 1) H 113 s( 97.90%)p 0.02( 2.10%) -0.0034 0.9894 0.0005 0.1414 -0.0103 -0.0297 1402. (0.00024) RY*( 2) H 113 s( 68.34%)p 0.46( 31.66%) 0.0007 -0.0219 0.8264 0.2283 -0.2403 0.4547 1403. (0.00015) RY*( 3) H 113 s( 23.57%)p 3.24( 76.43%) 0.0006 0.0859 0.4778 -0.7102 -0.0041 -0.5098 1404. (0.00012) RY*( 4) H 113 s( 8.10%)p11.35( 91.90%) 0.0001 -0.0463 0.2807 0.3390 0.8683 -0.2239 1405. (0.00002) RY*( 5) H 113 s( 2.12%)p46.21( 97.88%) 1406. (0.00168) RY*( 1) H 114 s( 98.93%)p 0.01( 1.07%) -0.0030 0.9946 0.0005 0.0580 0.0842 0.0167 1407. (0.00021) RY*( 2) H 114 s( 35.01%)p 1.86( 64.99%) -0.0013 -0.0173 0.5915 0.5056 -0.2606 0.5712 1408. (0.00013) RY*( 3) H 114 s( 15.54%)p 5.44( 84.46%) 0.0025 0.0339 0.3927 -0.8331 0.0966 0.3759 1409. (0.00012) RY*( 4) H 114 s( 49.23%)p 1.03( 50.77%) 0.0005 0.0032 0.7016 0.0213 0.0829 -0.7074 1410. (0.00003) RY*( 5) H 114 s( 1.32%)p74.62( 98.68%) 1411. (0.00234) RY*( 1) H 115 s( 98.70%)p 0.01( 1.30%) -0.0017 0.9935 -0.0025 0.0949 -0.0345 0.0530 1412. (0.00020) RY*( 2) H 115 s( 86.29%)p 0.16( 13.71%) 0.0018 0.0430 0.9279 -0.3450 0.1155 -0.0692 1413. (0.00014) RY*( 3) H 115 s( 0.02%)p99.99( 99.98%) 0.0008 0.0119 0.0083 -0.1674 -0.8597 -0.4824 1414. (0.00011) RY*( 4) H 115 s( 5.72%)p16.49( 94.28%) 0.0048 -0.0404 0.2356 0.7893 0.1534 -0.5443 1415. (0.00004) RY*( 5) H 115 s( 9.29%)p 9.76( 90.71%) 1416. (0.00293) RY*( 1) C 116 s( 0.53%)p99.99( 93.13%)d12.07( 6.34%) 0.0000 -0.0019 0.0724 0.0009 -0.0123 0.8531 0.0106 -0.0099 0.3973 0.0008 0.0023 0.2127 0.0085 -0.1140 -0.0069 0.1627 0.0739 0.0238 0.0106 0.1155 0.0416 0.0516 -0.0073 1417. (0.00179) RY*( 2) C 116 s( 8.19%)p10.32( 84.49%)d 0.89( 7.32%) 0.0000 0.0090 0.2859 0.0072 -0.0034 0.3966 0.0150 0.0072 -0.7801 -0.0054 0.0084 -0.2796 -0.0194 -0.0486 -0.0003 0.1317 0.0573 -0.0891 -0.0109 -0.1070 -0.0136 -0.1275 -0.1196 1418. (0.00064) RY*( 3) C 116 s( 35.31%)p 1.61( 56.88%)d 0.22( 7.81%) 0.0000 0.0121 0.5937 -0.0221 0.0031 -0.1310 -0.0396 -0.0069 -0.1407 -0.0267 0.0092 0.7144 0.1381 0.0264 0.0229 -0.1034 0.0228 -0.0201 0.0151 -0.1185 0.1247 0.0088 0.1881 1419. (0.00026) RY*( 4) C 116 s( 9.76%)p 1.07( 10.42%)d 8.18( 79.82%) 0.0000 -0.0024 0.3109 -0.0302 0.0001 -0.1013 -0.0173 -0.0073 0.0174 -0.0730 0.0021 -0.1477 0.2572 0.0214 -0.0343 0.2522 -0.2619 0.1228 -0.1373 0.2726 -0.0760 0.6792 -0.2983 1420. (0.00017) RY*( 5) C 116 s( 5.88%)p 0.96( 5.63%)d15.05( 88.49%) 0.0000 -0.0069 0.2420 0.0133 -0.0002 -0.1057 -0.0666 -0.0040 0.0686 -0.0063 -0.0198 -0.1770 -0.0648 -0.6475 0.4634 -0.0134 -0.0903 0.2847 -0.0663 0.2646 -0.0329 -0.2196 0.1942 1421. (0.00014) RY*( 6) C 116 s( 1.51%)p19.65( 29.58%)d45.78( 68.91%) 0.0000 -0.0057 0.1037 -0.0653 0.0140 0.0852 -0.0015 -0.0118 0.0936 -0.1293 -0.0044 -0.3145 0.4047 -0.1505 0.0479 -0.5954 0.3237 -0.2201 0.2042 -0.1166 0.1442 0.2652 0.1002 1422. (0.00010) RY*( 7) C 116 s( 12.74%)p 1.61( 20.52%)d 5.24( 66.73%) 0.0000 -0.0134 0.3565 -0.0135 0.0006 0.0101 0.0201 0.0235 0.2298 0.0821 -0.0120 -0.3606 0.1203 0.3692 -0.2133 0.0233 0.0455 0.5365 -0.1463 -0.1970 0.2210 -0.2558 0.1435 1423. (0.00008) RY*( 8) C 116 s( 1.93%)p21.33( 41.26%)d29.38( 56.81%) 1424. (0.00004) RY*( 9) C 116 s( 3.54%)p 0.39( 1.38%)d26.88( 95.09%) 1425. (0.00003) RY*(10) C 116 s( 15.39%)p 3.49( 53.67%)d 2.01( 30.95%) 1426. (0.00000) RY*(11) C 116 s( 0.12%)p99.99( 96.97%)d25.04( 2.91%) 1427. (0.00000) RY*(12) C 116 s( 0.30%)p22.80( 6.78%)d99.99( 92.92%) 1428. (0.00001) RY*(13) C 116 s( 9.14%)p 7.29( 66.66%)d 2.65( 24.19%) 1429. (0.00000) RY*(14) C 116 s( 0.25%)p 7.22( 1.82%)d99.99( 97.93%) 1430. (0.00000) RY*(15) C 116 s( 94.65%)p 0.05( 4.50%)d 0.01( 0.85%) 1431. (0.00000) RY*(16) C 116 s( 0.01%)p99.99( 2.58%)d99.99( 97.40%) 1432. (0.00000) RY*(17) C 116 s( 0.17%)p 5.25( 0.88%)d99.99( 98.95%) 1433. (0.00001) RY*(18) C 116 s( 0.65%)p35.80( 23.14%)d99.99( 76.21%) 1434. (0.00129) RY*( 1) H 117 s( 96.66%)p 0.03( 3.34%) -0.0025 0.9832 -0.0002 -0.0696 0.0626 -0.1569 1435. (0.00019) RY*( 2) H 117 s( 99.54%)p 0.00( 0.46%) 0.0006 -0.0009 0.9977 0.0593 0.0230 -0.0243 1436. (0.00014) RY*( 3) H 117 s( 0.00%)p 1.00(100.00%) -0.0027 -0.0041 0.0047 -0.2413 0.8704 0.4290 1437. (0.00011) RY*( 4) H 117 s( 1.69%)p58.04( 98.31%) -0.0040 0.1175 0.0559 -0.4458 -0.4877 0.7392 1438. (0.00003) RY*( 5) H 117 s( 2.13%)p45.96( 97.87%) 1439. (0.00169) RY*( 1) H 118 s( 98.58%)p 0.01( 1.42%) -0.0027 0.9929 0.0009 -0.0059 0.1110 -0.0428 1440. (0.00016) RY*( 2) H 118 s( 45.46%)p 1.20( 54.54%) 0.0005 -0.0419 0.6729 -0.5658 0.1687 -0.4437 1441. (0.00014) RY*( 3) H 118 s( 0.94%)p99.99( 99.06%) -0.0036 -0.0453 0.0859 0.6975 0.1763 -0.6878 1442. (0.00011) RY*( 4) H 118 s( 53.72%)p 0.86( 46.28%) 0.0009 0.0515 0.7311 0.4294 -0.2678 0.4547 1443. (0.00003) RY*( 5) H 118 s( 1.32%)p74.83( 98.68%) 1444. (0.00154) RY*( 1) H 119 s( 97.20%)p 0.03( 2.80%) -0.0037 0.9859 -0.0037 0.0222 0.0561 -0.1560 1445. (0.00020) RY*( 2) H 119 s( 72.46%)p 0.38( 27.54%) 0.0010 0.0732 0.8481 0.0066 -0.4406 0.2850 1446. (0.00013) RY*( 3) H 119 s( 11.06%)p 8.04( 88.94%) -0.0024 -0.1025 0.3163 -0.6224 0.1322 -0.6962 1447. (0.00011) RY*( 4) H 119 s( 17.18%)p 4.82( 82.82%) 0.0021 -0.0376 0.4128 0.2843 0.8584 0.1019 1448. (0.00002) RY*( 5) H 119 s( 2.13%)p45.98( 97.87%) 1449. (0.03789) BD*( 1)Sn 1 - P 2 ( 71.89%) 0.8479*Sn 1 s( 8.24%)p11.14( 91.76%) -0.2857 -0.0270 -0.6022 -0.0080 -0.2790 -0.0026 -0.6908 -0.0012 ( 28.11%) -0.5302* P 2 s( 11.47%)p 7.68( 88.17%)d 0.03( 0.36%) 0.0000 -0.0001 -0.3377 0.0261 0.0003 0.0000 0.0000 0.6159 -0.0001 -0.0066 0.0004 0.0002 0.5160 -0.0462 -0.0020 0.0000 0.0001 0.4834 -0.0091 -0.0136 0.0005 -0.0288 0.0051 -0.0354 0.0060 -0.0366 0.0061 0.0043 -0.0030 -0.0050 0.0052 1450. (0.10517) BD*( 1)Sn 1 - P 61 ( 80.58%) 0.8977*Sn 1 s( 0.45%)p99.99( 99.55%) -0.0666 -0.0056 0.2268 -0.0104 0.8296 0.0204 -0.5049 -0.0210 ( 19.42%) -0.4406* P 61 s( 0.57%)p99.99( 99.37%)d 0.09( 0.05%) 0.0000 0.0000 -0.0756 0.0037 0.0001 0.0000 0.0000 -0.1275 -0.0011 0.0019 -0.0002 0.0002 0.8883 -0.0428 0.0022 0.0000 -0.0001 -0.4319 -0.0046 -0.0022 0.0000 0.0145 -0.0016 0.0013 -0.0008 -0.0075 0.0033 0.0065 -0.0011 0.0136 -0.0037 1451. (0.04918) BD*( 1) P 2 - C 3 ( 63.71%) 0.7982* P 2 s( 16.34%)p 5.08( 82.93%)d 0.05( 0.74%) 0.0000 -0.0001 0.4027 0.0340 -0.0010 0.0000 0.0002 0.6608 0.0180 0.0088 -0.0005 0.0000 0.0498 0.0079 0.0065 -0.0003 -0.0001 -0.6216 -0.0539 -0.0164 0.0004 -0.0102 0.0083 -0.0712 -0.0110 0.0036 0.0028 0.0368 0.0033 0.0245 -0.0001 ( 36.29%) -0.6024* C 3 s( 27.61%)p 2.62( 72.22%)d 0.01( 0.16%) -0.0001 0.5248 -0.0278 -0.0014 -0.6137 0.0401 0.0012 -0.0773 0.0108 0.0004 0.5803 -0.0337 -0.0012 -0.0005 0.0010 -0.0367 0.0046 -0.0018 0.0003 0.0135 0.0030 0.0057 0.0027 1452. (0.06084) BD*( 1) P 2 - C 32 ( 62.67%) 0.7916* P 2 s( 18.87%)p 4.26( 80.47%)d 0.04( 0.66%) 0.0000 0.0001 0.4323 0.0425 0.0001 0.0000 0.0001 0.3161 -0.0085 0.0017 -0.0006 -0.0002 -0.6240 -0.0156 -0.0122 0.0004 0.0001 0.5580 0.0576 0.0129 -0.0002 -0.0443 -0.0002 0.0261 0.0122 -0.0558 -0.0071 -0.0243 -0.0050 -0.0054 0.0056 ( 37.33%) -0.6110* C 32 s( 27.10%)p 2.68( 72.72%)d 0.01( 0.18%) 0.0000 0.5201 -0.0220 -0.0014 -0.4013 0.0105 0.0012 0.4814 -0.0240 -0.0025 -0.5760 0.0448 0.0008 -0.0111 -0.0047 0.0229 -0.0030 -0.0320 0.0028 -0.0066 0.0003 0.0045 0.0028 1453. (0.03398) BD*( 1) C 3 - C 4 ( 50.34%) 0.7095* C 3 s( 35.66%)p 1.80( 64.25%)d 0.00( 0.09%) -0.0001 0.5969 0.0190 0.0005 0.2066 0.0002 0.0011 0.7414 0.0176 0.0013 -0.2232 -0.0059 -0.0013 0.0089 0.0057 -0.0196 0.0037 -0.0106 -0.0061 -0.0097 -0.0079 -0.0071 -0.0039 ( 49.66%) -0.7047* C 4 s( 35.20%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 0.0101 -0.0007 -0.2397 -0.0088 0.0001 -0.7214 0.0045 -0.0023 0.2633 0.0051 0.0001 0.0052 0.0069 -0.0093 0.0058 -0.0067 -0.0062 -0.0159 -0.0017 -0.0115 0.0015 1454. (0.03791) BD*( 1) C 3 - C 11 ( 50.44%) 0.7102* C 3 s( 36.56%)p 1.73( 63.36%)d 0.00( 0.08%) 0.0000 0.6043 0.0194 0.0008 0.3365 0.0033 0.0009 -0.6648 -0.0198 -0.0002 -0.2794 -0.0031 -0.0007 -0.0101 -0.0084 -0.0206 0.0013 0.0089 0.0076 -0.0045 -0.0049 -0.0041 -0.0033 ( 49.56%) -0.7040* C 11 s( 35.69%)p 1.80( 64.24%)d 0.00( 0.06%) 0.0000 0.5973 0.0132 -0.0007 -0.3706 -0.0101 -0.0005 0.6278 -0.0091 0.0019 0.3327 0.0082 0.0004 -0.0092 -0.0078 -0.0104 0.0025 0.0083 0.0071 -0.0126 0.0016 -0.0090 0.0017 1455. (0.38605) BD*( 2) C 3 - C 11 ( 46.45%) 0.6816* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) -0.0002 0.0048 0.0017 -0.0001 -0.6818 -0.0128 -0.0015 -0.0339 0.0044 0.0009 -0.7302 -0.0206 -0.0015 0.0012 0.0032 0.0020 -0.0011 0.0036 0.0039 -0.0016 -0.0045 0.0028 0.0077 ( 53.55%) -0.7317* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0014 0.0017 0.0001 -0.6686 -0.0119 0.0002 -0.0022 0.0031 0.0004 -0.7431 -0.0157 -0.0001 -0.0097 -0.0038 0.0010 -0.0003 -0.0111 -0.0042 -0.0010 0.0028 -0.0009 -0.0029 1456. (0.02854) BD*( 1) C 4 - C 5 ( 49.61%) 0.7043* C 4 s( 33.48%)p 1.98( 66.45%)d 0.00( 0.07%) 0.0001 -0.5786 -0.0052 -0.0013 -0.5941 -0.0045 -0.0006 -0.0770 -0.0140 -0.0007 0.5526 0.0054 0.0012 0.0021 -0.0045 0.0239 0.0019 -0.0011 0.0026 -0.0042 -0.0096 -0.0008 -0.0054 ( 50.39%) -0.7099* C 5 s( 36.82%)p 1.71( 63.10%)d 0.00( 0.08%) -0.0001 -0.6068 -0.0059 0.0006 0.5929 0.0022 -0.0003 0.0487 -0.0204 0.0011 -0.5260 0.0004 0.0009 -0.0040 -0.0013 0.0255 0.0020 0.0054 -0.0001 -0.0022 -0.0079 0.0014 -0.0046 1457. (0.33772) BD*( 2) C 4 - C 5 ( 51.26%) 0.7160* C 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0095 -0.0014 0.0001 0.6711 0.0014 -0.0005 0.0546 0.0024 0.0000 0.7391 0.0043 0.0006 -0.0033 0.0008 0.0021 0.0006 -0.0052 0.0006 0.0054 0.0042 -0.0121 -0.0055 ( 48.74%) -0.6981* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0004 0.0002 0.6610 -0.0004 0.0062 0.0513 0.0017 -0.0003 0.7484 0.0009 0.0050 -0.0058 -0.0013 -0.0008 -0.0005 -0.0053 -0.0014 -0.0069 -0.0007 0.0130 0.0019 1458. (0.03574) BD*( 1) C 4 - C 12 ( 49.67%) 0.7048* C 4 s( 31.24%)p 2.20( 68.72%)d 0.00( 0.04%) 0.0000 -0.5588 0.0110 0.0006 0.3722 -0.0194 -0.0005 -0.6851 0.0185 0.0005 -0.2802 0.0078 -0.0005 0.0070 0.0065 0.0081 -0.0044 -0.0012 -0.0069 0.0093 0.0006 0.0088 -0.0007 ( 50.33%) -0.7095* C 12 s( 27.71%)p 2.61( 72.22%)d 0.00( 0.07%) -0.0003 -0.5264 -0.0020 -0.0008 -0.4089 -0.0048 -0.0004 0.6897 -0.0070 -0.0004 0.2816 -0.0055 0.0002 0.0167 0.0001 0.0059 -0.0007 -0.0123 -0.0025 0.0097 -0.0016 0.0089 0.0019 1459. (0.01744) BD*( 1) C 5 - H 6 ( 39.80%) 0.6309* C 5 s( 27.30%)p 2.66( 72.65%)d 0.00( 0.05%) 0.0004 -0.5221 0.0217 0.0005 -0.2368 -0.0049 0.0023 -0.7752 0.0135 0.0055 0.2630 0.0034 -0.0024 -0.0075 -0.0046 0.0068 -0.0038 0.0089 0.0041 0.0141 0.0034 0.0088 0.0010 ( 60.20%) -0.7759* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0013 0.0043 0.0139 -0.0044 1460. (0.01649) BD*( 1) C 5 - C 7 ( 49.75%) 0.7053* C 5 s( 35.74%)p 1.80( 64.17%)d 0.00( 0.08%) -0.0001 -0.5976 -0.0190 -0.0012 -0.3933 -0.0302 -0.0002 0.6259 -0.0177 0.0010 0.3053 0.0288 -0.0003 0.0110 0.0068 0.0133 -0.0033 -0.0064 -0.0062 0.0164 -0.0014 0.0117 -0.0004 ( 50.25%) -0.7089* C 7 s( 36.10%)p 1.77( 63.82%)d 0.00( 0.08%) -0.0001 -0.6007 -0.0114 -0.0004 0.3505 0.0209 0.0014 -0.6644 0.0322 0.0010 -0.2684 -0.0206 -0.0011 0.0141 0.0051 0.0179 -0.0052 -0.0101 -0.0047 0.0070 0.0019 0.0079 0.0005 1461. (0.01580) BD*( 1) C 7 - H 8 ( 39.93%) 0.6319* C 7 s( 27.54%)p 2.63( 72.41%)d 0.00( 0.05%) 0.0004 -0.5243 0.0207 0.0005 -0.6364 -0.0106 0.0052 -0.0877 -0.0014 0.0008 0.5577 0.0098 -0.0047 -0.0025 -0.0012 0.0203 0.0017 0.0026 0.0006 -0.0083 -0.0057 -0.0018 -0.0030 ( 60.07%) -0.7751* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0013 0.0118 0.0016 -0.0103 1462. (0.01657) BD*( 1) C 7 - C 9 ( 50.25%) 0.7089* C 7 s( 36.22%)p 1.76( 63.70%)d 0.00( 0.08%) 0.0001 0.6017 0.0125 0.0003 -0.2002 -0.0268 -0.0014 -0.7393 0.0262 0.0008 0.2200 0.0226 0.0012 0.0108 0.0036 -0.0146 0.0063 -0.0115 -0.0031 -0.0134 -0.0039 -0.0092 -0.0011 ( 49.75%) -0.7053* C 9 s( 35.95%)p 1.78( 63.97%)d 0.00( 0.08%) 0.0001 0.5992 0.0200 0.0012 0.2618 0.0329 -0.0004 0.7129 -0.0092 0.0015 -0.2468 -0.0300 0.0001 0.0043 0.0064 -0.0111 0.0046 -0.0056 -0.0057 -0.0199 -0.0022 -0.0128 -0.0003 1463. (0.33565) BD*( 2) C 7 - C 9 ( 50.87%) 0.7133* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0026 -0.0019 -0.0001 0.6561 0.0020 0.0055 0.0443 -0.0009 0.0004 0.7532 0.0033 0.0059 -0.0061 -0.0032 -0.0013 -0.0001 -0.0065 -0.0031 -0.0055 -0.0014 0.0106 0.0031 ( 49.13%) -0.7009* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0018 -0.0018 -0.0003 0.6523 -0.0005 0.0041 0.0242 -0.0009 -0.0003 0.7574 -0.0010 0.0045 0.0087 0.0039 -0.0008 0.0003 0.0102 0.0041 -0.0022 0.0012 0.0032 -0.0026 1464. (0.01786) BD*( 1) C 9 - H 10 ( 39.87%) 0.6314* C 9 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) -0.0005 0.5209 -0.0212 -0.0004 0.3911 0.0037 -0.0032 -0.6900 0.0151 0.0041 -0.3136 -0.0025 0.0028 -0.0116 -0.0060 -0.0095 0.0025 0.0093 0.0052 -0.0098 -0.0010 -0.0076 -0.0004 ( 60.13%) -0.7754* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 0.0014 -0.0066 0.0123 0.0051 1465. (0.02888) BD*( 1) C 9 - C 11 ( 50.37%) 0.7097* C 9 s( 36.73%)p 1.72( 63.19%)d 0.00( 0.08%) 0.0001 0.6061 0.0040 -0.0007 -0.5934 0.0026 -0.0002 -0.1137 -0.0181 0.0012 0.5162 -0.0022 0.0002 -0.0006 0.0021 -0.0262 -0.0017 0.0001 -0.0016 0.0040 0.0077 -0.0021 0.0042 ( 49.63%) -0.7045* C 11 s( 32.80%)p 2.05( 67.12%)d 0.00( 0.08%) -0.0002 0.5727 0.0056 0.0012 0.6048 0.0061 0.0015 0.0998 -0.0092 -0.0004 -0.5433 -0.0073 -0.0010 0.0066 -0.0003 -0.0236 -0.0023 -0.0058 0.0002 0.0035 0.0107 -0.0019 0.0059 1466. (0.03545) BD*( 1) C 11 - C 22 ( 49.53%) 0.7038* C 11 s( 31.45%)p 2.18( 68.52%)d 0.00( 0.04%) 0.0000 -0.5606 0.0116 0.0004 0.2213 -0.0045 0.0006 0.7710 -0.0268 -0.0007 -0.2026 0.0042 -0.0002 -0.0010 -0.0058 0.0066 -0.0056 0.0007 0.0051 0.0118 0.0037 0.0078 0.0014 ( 50.47%) -0.7104* C 22 s( 27.39%)p 2.65( 72.54%)d 0.00( 0.07%) -0.0003 -0.5234 -0.0020 -0.0008 -0.2244 0.0030 -0.0002 -0.7998 0.0008 0.0002 0.1880 -0.0012 0.0006 -0.0105 -0.0024 0.0020 -0.0017 0.0093 0.0025 0.0187 0.0020 0.0108 -0.0004 1467. (0.02872) BD*( 1) C 12 - H 13 ( 38.31%) 0.6189* C 12 s( 21.14%)p 3.73( 78.77%)d 0.00( 0.09%) 0.0002 -0.4594 0.0186 0.0006 0.2994 -0.0064 -0.0010 0.1618 -0.0145 0.0004 -0.8195 0.0089 0.0002 -0.0048 -0.0016 0.0152 0.0020 0.0112 0.0020 -0.0005 0.0011 -0.0223 -0.0024 ( 61.69%) -0.7855* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0013 -0.0048 -0.0042 0.0123 1468. (0.02019) BD*( 1) C 12 - C 14 ( 49.29%) 0.7021* C 12 s( 25.01%)p 3.00( 74.94%)d 0.00( 0.04%) -0.0001 -0.5001 -0.0069 0.0000 0.6870 0.0138 0.0011 -0.1766 -0.0079 -0.0006 0.4960 -0.0043 0.0030 0.0036 -0.0008 -0.0172 -0.0003 0.0037 -0.0008 -0.0089 0.0047 -0.0005 0.0011 ( 50.71%) -0.7121* C 14 s( 30.38%)p 2.29( 69.56%)d 0.00( 0.06%) -0.0006 -0.5511 -0.0047 -0.0017 -0.6650 0.0003 0.0033 0.1629 0.0080 0.0014 -0.4763 0.0025 -0.0021 0.0075 -0.0002 -0.0198 0.0003 0.0041 0.0005 -0.0120 -0.0007 0.0017 -0.0007 1469. (0.01807) BD*( 1) C 12 - C 18 ( 49.30%) 0.7022* C 12 s( 26.15%)p 2.82( 73.82%)d 0.00( 0.03%) -0.0002 -0.5112 -0.0132 0.0002 -0.5199 0.0014 -0.0012 -0.6826 -0.0058 -0.0013 -0.0388 -0.0199 0.0004 -0.0145 0.0047 0.0001 -0.0001 -0.0005 0.0009 0.0028 -0.0004 0.0088 0.0003 ( 50.70%) -0.7120* C 18 s( 30.87%)p 2.24( 69.06%)d 0.00( 0.08%) -0.0005 -0.5555 -0.0056 -0.0017 0.4799 -0.0066 -0.0015 0.6749 0.0054 -0.0017 0.0673 0.0099 -0.0020 -0.0220 0.0013 -0.0027 0.0002 -0.0045 0.0010 0.0073 -0.0004 0.0136 -0.0007 1470. (0.00941) BD*( 1) C 14 - H 15 ( 40.13%) 0.6335* C 14 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0000 0.4797 -0.0039 -0.0006 0.2337 0.0155 -0.0001 0.1361 -0.0016 0.0013 -0.8340 0.0029 -0.0043 0.0031 -0.0004 -0.0190 0.0029 -0.0056 -0.0014 0.0022 -0.0011 0.0215 0.0042 ( 59.87%) -0.7738* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0005 -0.0040 -0.0021 0.0156 1471. (0.00912) BD*( 1) C 14 - H 16 ( 40.30%) 0.6348* C 14 s( 22.97%)p 3.35( 76.95%)d 0.00( 0.09%) -0.0001 0.4792 0.0015 -0.0006 -0.4180 0.0078 -0.0014 0.7200 0.0041 0.0026 0.2761 0.0087 -0.0021 -0.0159 -0.0030 -0.0113 0.0006 0.0171 -0.0011 -0.0123 -0.0010 -0.0055 -0.0033 ( 59.70%) -0.7727* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0004 0.0092 -0.0133 -0.0037 1472. (0.00933) BD*( 1) C 14 - H 17 ( 40.30%) 0.6348* C 14 s( 23.60%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 0.4858 -0.0005 -0.0004 -0.5722 0.0099 0.0039 -0.6597 -0.0102 0.0033 0.0115 0.0109 0.0017 0.0240 0.0030 -0.0009 -0.0012 -0.0030 0.0015 -0.0066 0.0010 -0.0148 -0.0008 ( 59.70%) -0.7727* H 17 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0008 0.0004 0.0089 0.0083 0.0004 1473. (0.00667) BD*( 1) C 18 - H 19 ( 39.98%) 0.6323* C 18 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0001 -0.4822 0.0016 0.0005 -0.7278 0.0013 -0.0008 0.1668 0.0143 -0.0011 -0.4570 -0.0009 -0.0013 0.0143 -0.0020 -0.0198 -0.0027 0.0087 -0.0021 -0.0132 -0.0034 0.0001 0.0018 ( 60.02%) -0.7747* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0002 0.0121 -0.0031 0.0085 1474. (0.00675) BD*( 1) C 18 - H 20 ( 40.15%) 0.6336* C 18 s( 22.77%)p 3.39( 77.14%)d 0.00( 0.09%) 0.0001 -0.4772 0.0008 0.0004 0.4231 0.0147 -0.0009 -0.6522 0.0054 -0.0009 -0.4084 -0.0010 -0.0005 0.0214 -0.0002 0.0140 -0.0009 -0.0152 -0.0024 0.0011 0.0043 0.0050 -0.0002 ( 59.85%) -0.7736* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0003 -0.0072 0.0105 0.0066 1475. (0.01065) BD*( 1) C 18 - H 21 ( 40.42%) 0.6358* C 18 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 -0.4803 0.0023 0.0007 -0.2443 0.0095 0.0003 -0.2996 0.0132 -0.0023 0.7866 0.0054 0.0003 -0.0008 -0.0017 0.0110 0.0020 0.0117 0.0039 -0.0003 0.0009 -0.0246 -0.0001 ( 59.58%) -0.7719* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0005 0.0047 0.0060 -0.0139 1476. (0.02451) BD*( 1) C 22 - H 23 ( 38.99%) 0.6244* C 22 s( 21.84%)p 3.57( 78.08%)d 0.00( 0.08%) -0.0002 0.4671 -0.0149 -0.0008 -0.7204 0.0127 0.0005 0.0170 -0.0143 0.0011 0.5110 -0.0057 -0.0012 -0.0028 -0.0008 -0.0225 -0.0024 0.0028 0.0018 0.0155 0.0018 -0.0008 -0.0010 ( 61.01%) -0.7811* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0015 0.0009 0.0101 -0.0021 -0.0091 1477. (0.01940) BD*( 1) C 22 - C 24 ( 48.83%) 0.6988* C 22 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) -0.0002 -0.5050 -0.0079 0.0000 -0.6261 0.0075 -0.0025 0.4037 0.0084 0.0013 -0.4351 -0.0121 -0.0012 0.0119 0.0003 -0.0127 0.0002 0.0065 -0.0028 -0.0076 0.0006 0.0020 0.0016 ( 51.17%) -0.7154* C 24 s( 30.14%)p 2.32( 69.80%)d 0.00( 0.06%) -0.0006 -0.5489 -0.0062 -0.0015 0.5992 -0.0043 0.0004 -0.3871 -0.0075 -0.0006 0.4347 -0.0032 -0.0043 0.0137 0.0003 -0.0155 -0.0007 0.0117 -0.0006 -0.0051 -0.0006 0.0019 0.0003 1478. (0.01854) BD*( 1) C 22 - C 28 ( 49.28%) 0.7020* C 22 s( 25.25%)p 2.96( 74.72%)d 0.00( 0.03%) -0.0002 -0.5024 -0.0085 -0.0001 0.1932 0.0158 0.0005 0.4428 0.0127 0.0006 0.7165 -0.0033 0.0022 -0.0044 0.0007 -0.0044 0.0017 -0.0126 0.0027 0.0024 0.0014 -0.0114 0.0005 ( 50.72%) -0.7122* C 28 s( 30.52%)p 2.27( 69.41%)d 0.00( 0.07%) -0.0006 -0.5524 -0.0038 -0.0017 -0.2070 -0.0021 0.0025 -0.4346 -0.0088 0.0012 -0.6799 0.0026 0.0012 -0.0071 0.0009 -0.0105 0.0009 -0.0193 0.0010 0.0052 -0.0005 -0.0126 0.0003 1479. (0.00953) BD*( 1) C 24 - H 25 ( 40.49%) 0.6363* C 24 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0000 -0.4788 0.0029 0.0006 -0.7429 0.0075 -0.0043 0.0488 -0.0068 0.0013 0.4639 0.0137 0.0010 -0.0012 0.0019 0.0262 0.0001 -0.0001 -0.0011 -0.0141 -0.0036 -0.0022 0.0027 ( 59.51%) -0.7714* H 25 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0006 0.0134 -0.0004 -0.0078 1480. (0.00752) BD*( 1) C 24 - H 26 ( 40.38%) 0.6355* C 24 s( 22.66%)p 3.41( 77.25%)d 0.00( 0.09%) -0.0001 0.4760 0.0012 -0.0005 -0.2385 -0.0116 0.0004 -0.8228 -0.0011 -0.0031 0.1961 -0.0077 0.0008 0.0189 -0.0022 -0.0046 0.0000 -0.0065 -0.0023 -0.0163 -0.0039 -0.0135 0.0000 ( 59.62%) -0.7721* H 26 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0004 0.0037 0.0148 -0.0040 1481. (0.00685) BD*( 1) C 24 - H 27 ( 39.26%) 0.6266* C 24 s( 24.24%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0001 -0.4923 0.0031 0.0003 -0.1755 0.0111 0.0022 -0.4116 -0.0143 0.0013 -0.7458 0.0024 0.0048 -0.0031 -0.0021 -0.0071 -0.0002 -0.0229 -0.0004 0.0066 -0.0004 -0.0160 -0.0020 ( 60.74%) -0.7794* H 27 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0007 -0.0003 0.0021 0.0051 0.0107 1482. (0.00690) BD*( 1) C 28 - H 29 ( 40.05%) 0.6329* C 28 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) -0.0001 0.4848 -0.0008 -0.0005 -0.6342 -0.0001 0.0009 0.3954 0.0126 -0.0007 -0.4531 0.0075 -0.0022 -0.0198 0.0002 0.0137 0.0040 -0.0136 -0.0004 0.0080 0.0001 -0.0079 0.0022 ( 59.95%) -0.7743* H 29 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0001 0.0109 -0.0068 0.0075 1483. (0.00715) BD*( 1) C 28 - H 30 ( 40.33%) 0.6350* C 28 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) -0.0001 0.4764 -0.0005 -0.0004 -0.2886 0.0014 -0.0006 -0.8018 0.0012 -0.0011 0.2138 0.0144 -0.0006 0.0132 0.0018 -0.0064 0.0009 -0.0175 0.0021 -0.0168 -0.0019 -0.0090 -0.0030 ( 59.67%) -0.7725* H 30 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0004 0.0049 0.0140 -0.0039 1484. (0.01022) BD*( 1) C 28 - H 31 ( 40.33%) 0.6351* C 28 s( 23.22%)p 3.30( 76.69%)d 0.00( 0.09%) 0.0000 -0.4819 0.0016 0.0006 -0.6861 -0.0084 -0.0002 0.1030 -0.0080 0.0014 0.5342 -0.0123 0.0015 0.0028 0.0014 0.0233 0.0027 0.0003 -0.0021 -0.0173 -0.0002 0.0035 -0.0028 ( 59.67%) -0.7725* H 31 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0006 0.0120 -0.0019 -0.0104 1485. (0.03537) BD*( 1) C 32 - C 33 ( 50.33%) 0.7094* C 32 s( 36.81%)p 1.71( 63.11%)d 0.00( 0.08%) 0.0000 0.6065 0.0169 0.0005 -0.3154 -0.0122 0.0001 -0.7072 -0.0063 -0.0019 0.1771 0.0028 0.0012 0.0065 0.0068 0.0070 -0.0062 -0.0182 -0.0019 -0.0122 -0.0068 -0.0072 -0.0044 ( 49.67%) -0.7048* C 33 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 0.0091 -0.0007 0.2665 -0.0121 0.0012 0.7215 0.0036 0.0014 -0.2321 -0.0029 0.0000 0.0134 0.0010 0.0033 -0.0082 -0.0092 -0.0021 -0.0082 -0.0079 -0.0102 -0.0002 1486. (0.03194) BD*( 1) C 32 - C 40 ( 50.05%) 0.7075* C 32 s( 35.84%)p 1.79( 64.06%)d 0.00( 0.10%) 0.0000 0.5985 0.0145 0.0008 0.6689 0.0090 0.0015 0.2967 0.0047 -0.0001 0.3238 0.0096 0.0007 0.0071 0.0061 0.0246 0.0037 -0.0101 0.0081 0.0059 0.0075 -0.0051 -0.0021 ( 49.95%) -0.7067* C 40 s( 35.42%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 0.0119 -0.0005 -0.6701 -0.0022 -0.0019 -0.2436 0.0154 -0.0012 -0.3695 -0.0037 -0.0006 0.0138 0.0002 0.0144 0.0031 0.0002 0.0069 0.0046 0.0086 -0.0074 0.0016 1487. (0.38681) BD*( 2) C 32 - C 40 ( 46.76%) 0.6838* C 32 s( 0.01%)p99.99( 99.97%)d 1.55( 0.02%) 0.0001 0.0010 -0.0101 0.0001 0.5392 0.0151 0.0013 -0.4222 -0.0124 -0.0009 -0.7280 -0.0207 -0.0016 -0.0022 -0.0029 -0.0034 -0.0021 -0.0046 -0.0020 0.0037 0.0038 -0.0034 -0.0081 ( 53.24%) -0.7297* C 40 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0050 -0.0060 -0.0003 0.5459 0.0168 0.0005 -0.3941 -0.0043 0.0002 -0.7388 -0.0143 0.0000 -0.0037 0.0010 0.0059 0.0032 0.0098 0.0025 -0.0100 -0.0041 0.0024 0.0029 1488. (0.02777) BD*( 1) C 33 - C 34 ( 49.44%) 0.7031* C 33 s( 33.29%)p 2.00( 66.64%)d 0.00( 0.08%) 0.0002 -0.5769 -0.0062 -0.0013 -0.4028 0.0032 0.0000 0.4473 0.0124 0.0010 -0.5513 -0.0055 -0.0013 0.0033 0.0103 -0.0195 0.0012 0.0145 0.0038 -0.0017 0.0023 -0.0006 -0.0055 ( 50.56%) -0.7111* C 34 s( 36.66%)p 1.73( 63.26%)d 0.00( 0.08%) -0.0002 -0.6055 -0.0050 0.0006 0.4067 0.0139 -0.0010 -0.4260 0.0134 -0.0009 0.5342 -0.0002 -0.0007 0.0024 0.0081 -0.0160 -0.0012 0.0197 0.0019 0.0047 -0.0004 0.0014 -0.0046 1489. (0.34980) BD*( 2) C 33 - C 34 ( 50.77%) 0.7126* C 33 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0052 0.0066 -0.0002 -0.5197 0.0002 0.0004 0.4329 0.0043 -0.0002 0.7363 0.0020 0.0006 0.0047 0.0038 0.0046 -0.0010 0.0012 -0.0001 -0.0044 -0.0002 0.0118 0.0056 ( 49.23%) -0.7016* C 34 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 0.0017 0.0000 -0.5171 0.0004 -0.0048 0.4313 0.0015 0.0034 0.7391 0.0008 0.0044 -0.0084 -0.0011 0.0034 0.0004 0.0046 0.0017 -0.0036 -0.0011 -0.0128 -0.0018 1490. (0.03614) BD*( 1) C 33 - C 41 ( 49.94%) 0.7067* C 33 s( 31.26%)p 2.20( 68.70%)d 0.00( 0.04%) -0.0001 -0.5590 0.0104 0.0005 0.7041 -0.0236 -0.0010 0.3019 -0.0051 -0.0002 0.3155 -0.0085 0.0006 -0.0114 -0.0014 -0.0075 -0.0014 0.0032 -0.0079 -0.0041 -0.0062 0.0080 -0.0006 ( 50.06%) -0.7075* C 41 s( 28.10%)p 2.56( 71.84%)d 0.00( 0.06%) -0.0003 -0.5301 -0.0004 -0.0009 -0.7353 0.0034 -0.0001 -0.2912 0.0046 0.0006 -0.3047 0.0036 -0.0007 -0.0143 -0.0005 -0.0128 -0.0017 -0.0050 -0.0014 -0.0127 -0.0015 0.0075 0.0014 1491. (0.01742) BD*( 1) C 34 - H 35 ( 39.89%) 0.6316* C 34 s( 27.26%)p 2.67( 72.68%)d 0.00( 0.05%) -0.0005 0.5217 -0.0214 -0.0005 -0.3137 0.0129 0.0017 -0.7604 0.0069 0.0057 0.2234 0.0049 -0.0022 0.0129 0.0026 0.0006 -0.0058 -0.0096 -0.0006 -0.0104 -0.0052 -0.0095 -0.0014 ( 60.11%) -0.7753* H 35 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0013 0.0055 0.0136 -0.0038 1492. (0.01649) BD*( 1) C 34 - C 36 ( 49.71%) 0.7050* C 34 s( 35.94%)p 1.78( 63.98%)d 0.00( 0.08%) -0.0001 -0.5992 -0.0193 -0.0012 -0.6836 -0.0111 -0.0008 -0.2297 0.0335 -0.0007 -0.3431 -0.0283 0.0003 -0.0178 0.0002 -0.0159 -0.0018 0.0023 -0.0066 -0.0063 -0.0071 0.0107 -0.0008 ( 50.29%) -0.7092* C 36 s( 36.05%)p 1.77( 63.87%)d 0.00( 0.08%) -0.0001 -0.6003 -0.0118 -0.0003 0.6781 -0.0053 0.0003 0.2875 -0.0389 -0.0017 0.3070 0.0191 0.0010 -0.0094 -0.0026 -0.0217 0.0006 0.0030 -0.0069 -0.0113 -0.0050 0.0065 0.0001 1493. (0.01583) BD*( 1) C 36 - H 37 ( 39.90%) 0.6317* C 36 s( 27.62%)p 2.62( 72.32%)d 0.00( 0.05%) 0.0004 -0.5252 0.0208 0.0004 -0.4166 -0.0067 0.0034 0.4856 0.0081 -0.0041 -0.5600 -0.0097 0.0049 0.0084 0.0057 -0.0137 -0.0005 0.0152 0.0019 0.0018 0.0001 -0.0019 -0.0030 ( 60.10%) -0.7752* H 37 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0013 0.0077 -0.0090 0.0103 1494. (0.01670) BD*( 1) C 36 - C 38 ( 50.23%) 0.7088* C 36 s( 36.18%)p 1.76( 63.74%)d 0.00( 0.08%) 0.0001 0.6014 0.0123 0.0002 0.3164 -0.0363 -0.0014 0.7080 -0.0030 0.0002 -0.1845 -0.0247 -0.0012 0.0113 0.0032 0.0047 -0.0069 -0.0168 0.0018 -0.0141 -0.0041 -0.0097 -0.0016 ( 49.77%) -0.7055* C 38 s( 35.95%)p 1.78( 63.96%)d 0.00( 0.08%) 0.0001 0.5993 0.0195 0.0012 -0.2507 0.0303 -0.0013 -0.7270 -0.0140 -0.0010 0.2150 0.0314 -0.0002 0.0187 0.0011 0.0062 -0.0073 -0.0095 -0.0015 -0.0092 -0.0065 -0.0130 -0.0009 1495. (0.34190) BD*( 2) C 36 - C 38 ( 50.64%) 0.7116* C 36 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0027 -0.0022 -0.0001 0.5144 0.0024 0.0044 -0.4221 -0.0004 -0.0037 -0.7462 -0.0035 -0.0058 0.0069 0.0023 -0.0035 -0.0018 -0.0061 -0.0027 0.0047 0.0027 0.0101 0.0029 ( 49.36%) -0.7026* C 38 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0024 -0.0022 -0.0002 0.5224 0.0000 0.0033 -0.4042 0.0014 -0.0020 -0.7506 0.0011 -0.0045 -0.0003 -0.0021 0.0062 0.0024 0.0078 0.0035 -0.0089 -0.0036 0.0044 -0.0024 1496. (0.01777) BD*( 1) C 38 - H 39 ( 39.83%) 0.6311* C 38 s( 27.18%)p 2.68( 72.76%)d 0.00( 0.05%) 0.0005 -0.5210 0.0210 0.0004 -0.7244 0.0066 0.0049 -0.2830 0.0141 0.0012 -0.3500 -0.0018 0.0031 -0.0117 -0.0020 -0.0143 -0.0016 -0.0017 -0.0055 -0.0088 -0.0057 0.0067 0.0000 ( 60.17%) -0.7757* H 39 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0014 0.0125 0.0054 0.0056 1497. (0.02813) BD*( 1) C 38 - C 40 ( 50.33%) 0.7094* C 38 s( 36.72%)p 1.72( 63.20%)d 0.00( 0.08%) 0.0001 0.6060 0.0044 -0.0008 -0.3717 0.0124 -0.0010 0.4757 0.0130 -0.0010 -0.5169 0.0034 -0.0002 -0.0037 -0.0079 0.0205 0.0001 -0.0161 -0.0030 0.0001 -0.0005 -0.0013 0.0039 ( 49.67%) -0.7048* C 40 s( 33.12%)p 2.02( 66.80%)d 0.00( 0.08%) -0.0001 0.5755 0.0049 0.0011 0.3884 0.0098 0.0013 -0.4774 0.0035 -0.0005 0.5377 0.0078 0.0009 -0.0043 -0.0105 0.0143 0.0021 -0.0186 -0.0031 -0.0069 0.0021 -0.0026 0.0061 1498. (0.03512) BD*( 1) C 40 - C 51 ( 49.44%) 0.7031* C 40 s( 31.39%)p 2.18( 68.57%)d 0.00( 0.04%) 0.0000 -0.5602 0.0121 0.0005 -0.3179 0.0148 0.0007 -0.7456 0.0233 0.0005 0.1669 -0.0055 0.0002 -0.0118 -0.0028 -0.0065 0.0078 0.0049 -0.0003 0.0035 0.0063 0.0072 0.0026 ( 50.56%) -0.7111* C 51 s( 27.29%)p 2.66( 72.64%)d 0.00( 0.07%) -0.0003 -0.5224 -0.0024 -0.0007 0.3364 0.0028 -0.0005 0.7689 -0.0048 0.0000 -0.1487 -0.0007 -0.0007 -0.0163 -0.0013 0.0032 0.0025 0.0067 0.0005 0.0140 0.0023 0.0113 -0.0005 1499. (0.05070) BD*( 1) C 41 - H 42 ( 40.26%) 0.6345* C 41 s( 20.23%)p 3.94( 79.71%)d 0.00( 0.07%) -0.0001 0.4496 -0.0105 -0.0012 -0.1372 -0.0052 0.0014 0.3677 -0.0149 -0.0001 -0.8017 0.0042 0.0009 -0.0016 0.0010 0.0038 -0.0007 -0.0173 -0.0010 -0.0049 -0.0014 0.0178 0.0000 ( 59.74%) -0.7729* H 42 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0052 0.0030 0.0005 -0.0050 0.0126 1500. (0.02174) BD*( 1) C 41 - C 43 ( 48.91%) 0.6994* C 41 s( 25.69%)p 2.89( 74.27%)d 0.00( 0.04%) -0.0001 -0.5068 -0.0053 -0.0003 0.6630 0.0113 0.0010 -0.2270 -0.0022 -0.0008 -0.5015 0.0033 -0.0030 0.0078 -0.0021 0.0156 0.0001 -0.0059 -0.0014 -0.0081 0.0006 -0.0014 -0.0002 ( 51.09%) -0.7148* C 43 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0006 -0.5498 -0.0082 -0.0017 -0.6394 -0.0018 0.0015 0.2243 -0.0039 -0.0011 0.4878 -0.0013 0.0030 0.0100 -0.0004 0.0179 0.0012 -0.0070 -0.0001 -0.0112 0.0000 0.0005 -0.0005 1501. (0.01800) BD*( 1) C 41 - C 47 ( 49.16%) 0.7012* C 41 s( 25.97%)p 2.85( 74.00%)d 0.00( 0.03%) -0.0002 -0.5096 -0.0091 0.0000 -0.0155 0.0040 -0.0005 0.8531 0.0024 0.0021 0.1084 0.0147 -0.0001 0.0023 0.0001 -0.0008 -0.0002 -0.0033 0.0009 0.0152 -0.0027 0.0067 -0.0008 ( 50.84%) -0.7130* C 47 s( 30.70%)p 2.26( 69.23%)d 0.00( 0.08%) -0.0005 -0.5540 -0.0040 -0.0018 -0.0150 -0.0063 0.0004 -0.8202 0.0003 0.0024 -0.1384 -0.0075 0.0024 0.0000 -0.0003 -0.0010 0.0008 -0.0094 0.0010 0.0226 -0.0007 0.0122 -0.0001 1502. (0.00932) BD*( 1) C 43 - H 44 ( 39.97%) 0.6322* C 43 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) 0.0001 -0.4766 0.0018 0.0006 -0.0953 -0.0118 -0.0006 0.3248 0.0084 0.0019 -0.8106 0.0034 -0.0056 0.0050 -0.0023 -0.0091 0.0017 0.0193 -0.0001 0.0034 0.0006 -0.0178 -0.0046 ( 60.03%) -0.7748* H 44 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0005 0.0025 -0.0053 0.0152 1503. (0.00836) BD*( 1) C 43 - H 45 ( 40.07%) 0.6330* C 43 s( 23.35%)p 3.28( 76.55%)d 0.00( 0.09%) -0.0001 0.4832 -0.0013 -0.0006 -0.7598 0.0049 0.0026 -0.2988 -0.0039 0.0021 -0.3144 -0.0119 -0.0001 0.0166 0.0004 0.0178 0.0012 0.0091 -0.0019 0.0152 0.0005 -0.0057 -0.0024 ( 59.93%) -0.7742* H 45 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0012 0.0006 0.0112 0.0025 0.0023 1504. (0.00652) BD*( 1) C 43 - H 46 ( 39.32%) 0.6271* C 43 s( 23.68%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 -0.4866 0.0031 0.0004 0.0608 -0.0077 0.0005 -0.8681 -0.0036 0.0027 -0.0690 0.0106 0.0014 0.0008 0.0016 0.0013 -0.0018 -0.0013 -0.0010 0.0262 0.0012 0.0143 0.0008 ( 60.68%) -0.7789* H 46 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0005 -0.0003 -0.0025 0.0117 0.0021 1505. (0.00662) BD*( 1) C 47 - H 48 ( 39.91%) 0.6318* C 47 s( 23.34%)p 3.28( 76.58%)d 0.00( 0.09%) 0.0001 -0.4831 0.0014 0.0005 -0.6907 -0.0065 0.0002 0.2590 -0.0122 0.0018 0.4705 0.0004 0.0010 0.0067 0.0036 0.0215 0.0017 -0.0030 -0.0035 -0.0184 0.0006 -0.0006 0.0017 ( 60.09%) -0.7751* H 48 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0002 0.0117 -0.0040 -0.0086 1506. (0.00696) BD*( 1) C 47 - H 49 ( 40.15%) 0.6336* C 47 s( 22.88%)p 3.37( 77.02%)d 0.00( 0.10%) 0.0001 -0.4783 0.0007 0.0005 0.7221 0.0075 -0.0002 0.2352 -0.0119 0.0019 0.4396 0.0014 0.0015 -0.0059 -0.0033 -0.0210 -0.0016 -0.0024 -0.0029 -0.0217 0.0019 0.0033 0.0001 ( 59.85%) -0.7736* H 49 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0002 -0.0114 -0.0033 -0.0063 1507. (0.01005) BD*( 1) C 47 - H 50 ( 40.25%) 0.6344* C 47 s( 23.04%)p 3.34( 76.87%)d 0.00( 0.09%) 0.0000 -0.4800 0.0009 0.0007 -0.0072 0.0003 0.0012 0.4508 -0.0153 0.0017 -0.7517 -0.0070 0.0000 0.0002 -0.0003 -0.0008 0.0003 0.0194 0.0041 0.0023 0.0022 -0.0222 0.0002 ( 59.75%) -0.7730* H 50 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0005 0.0001 -0.0087 0.0130 1508. (0.02615) BD*( 1) C 51 - H 52 ( 39.02%) 0.6246* C 51 s( 21.52%)p 3.64( 78.39%)d 0.00( 0.08%) -0.0002 0.4637 -0.0164 -0.0008 -0.5524 0.0164 0.0000 0.4556 0.0029 -0.0007 -0.5204 0.0133 0.0004 -0.0148 -0.0014 0.0195 0.0041 -0.0128 -0.0008 0.0059 0.0017 0.0001 0.0001 ( 60.98%) -0.7809* H 52 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0005 0.0015 0.0092 -0.0059 0.0078 1509. (0.01846) BD*( 1) C 51 - C 53 ( 49.04%) 0.7003* C 51 s( 25.67%)p 2.89( 74.29%)d 0.00( 0.04%) -0.0002 -0.5066 -0.0081 0.0000 -0.7556 -0.0027 -0.0026 0.0656 -0.0123 0.0007 0.4089 0.0152 0.0007 0.0047 -0.0007 0.0132 -0.0022 -0.0027 -0.0025 -0.0133 0.0005 0.0031 0.0017 ( 50.96%) -0.7139* C 53 s( 30.17%)p 2.31( 69.76%)d 0.00( 0.06%) -0.0006 -0.5493 -0.0050 -0.0016 0.7267 0.0017 0.0003 -0.0629 0.0096 0.0001 -0.4068 0.0022 0.0042 0.0015 0.0007 0.0189 0.0000 -0.0004 -0.0008 -0.0157 -0.0003 0.0035 0.0001 1510. (0.01847) BD*( 1) C 51 - C 57 ( 49.24%) 0.7017* C 51 s( 25.51%)p 2.92( 74.46%)d 0.00( 0.03%) -0.0002 -0.5050 -0.0091 -0.0001 -0.0968 0.0095 0.0001 -0.4427 -0.0212 -0.0007 -0.7340 0.0024 -0.0020 -0.0010 -0.0020 -0.0031 0.0010 -0.0120 0.0032 0.0047 -0.0001 -0.0125 0.0006 ( 50.76%) -0.7125* C 57 s( 30.75%)p 2.25( 69.18%)d 0.00( 0.07%) -0.0006 -0.5545 -0.0054 -0.0016 0.0802 -0.0010 0.0009 0.4474 0.0108 -0.0030 0.6965 -0.0034 -0.0014 -0.0022 0.0000 -0.0022 -0.0004 -0.0210 0.0012 0.0080 -0.0015 -0.0141 0.0006 1511. (0.00988) BD*( 1) C 53 - H 54 ( 40.54%) 0.6367* C 53 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.09%) 0.0000 -0.4788 0.0026 0.0006 -0.5905 0.0108 -0.0042 0.4395 0.0007 0.0018 -0.4772 -0.0126 -0.0010 0.0141 0.0031 -0.0201 -0.0010 0.0171 -0.0006 -0.0005 -0.0027 -0.0028 0.0026 ( 59.46%) -0.7711* H 54 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0006 0.0104 -0.0081 0.0080 1512. (0.00759) BD*( 1) C 53 - H 55 ( 40.37%) 0.6354* C 53 s( 22.65%)p 3.41( 77.27%)d 0.00( 0.09%) 0.0001 -0.4759 -0.0016 0.0005 -0.3371 0.0084 -0.0021 -0.7953 -0.0078 -0.0023 0.1623 -0.0073 0.0008 -0.0125 -0.0042 0.0003 0.0012 0.0061 0.0018 0.0221 -0.0012 0.0139 0.0001 ( 59.63%) -0.7722* H 55 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0004 0.0063 0.0140 -0.0031 1513. (0.00671) BD*( 1) C 53 - H 56 ( 39.34%) 0.6272* C 53 s( 24.21%)p 3.13( 75.70%)d 0.00( 0.09%) -0.0001 0.4920 -0.0027 -0.0003 -0.0901 -0.0175 -0.0011 -0.4114 -0.0043 0.0023 -0.7611 0.0017 0.0049 0.0046 -0.0008 0.0075 -0.0001 0.0220 0.0004 -0.0043 -0.0019 0.0177 0.0021 ( 60.66%) -0.7789* H 56 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0007 0.0003 0.0011 0.0051 0.0109 1514. (0.00643) BD*( 1) C 57 - H 58 ( 40.03%) 0.6327* C 57 s( 23.26%)p 3.29( 76.65%)d 0.00( 0.09%) -0.0001 0.4823 -0.0014 -0.0005 -0.7646 -0.0081 -0.0006 0.0835 -0.0087 0.0009 0.4180 -0.0077 0.0013 -0.0016 -0.0016 -0.0173 -0.0040 -0.0015 0.0018 0.0219 -0.0006 -0.0092 0.0019 ( 59.97%) -0.7744* H 58 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 0.0133 -0.0012 -0.0066 1515. (0.00692) BD*( 1) C 57 - H 59 ( 40.34%) 0.6351* C 57 s( 22.78%)p 3.39( 77.13%)d 0.00( 0.09%) 0.0001 -0.4773 0.0002 0.0004 -0.2942 -0.0032 -0.0001 -0.8089 0.0018 -0.0006 0.1740 0.0139 -0.0009 -0.0152 -0.0011 0.0059 -0.0009 0.0156 -0.0023 0.0163 0.0021 0.0102 0.0030 ( 59.66%) -0.7724* H 59 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0003 0.0054 0.0142 -0.0034 1516. (0.00971) BD*( 1) C 57 - H 60 ( 40.51%) 0.6364* C 57 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 -0.4812 0.0028 0.0006 -0.5668 -0.0018 -0.0011 0.3707 0.0112 -0.0011 -0.5555 0.0132 -0.0014 0.0165 -0.0004 -0.0179 -0.0033 0.0157 0.0004 -0.0049 -0.0013 0.0027 -0.0031 ( 59.49%) -0.7713* H 60 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 0.0098 -0.0064 0.0105 1517. (0.06379) BD*( 1) P 61 - C 62 ( 62.37%) 0.7897* P 61 s( 19.28%)p 4.14( 79.86%)d 0.04( 0.86%) 0.0000 0.0003 0.4381 0.0302 0.0004 0.0000 -0.0002 -0.7807 -0.0271 -0.0055 0.0004 -0.0002 -0.2484 -0.0117 -0.0022 0.0000 -0.0001 -0.3539 -0.0341 -0.0047 -0.0001 0.0399 0.0027 0.0625 0.0062 0.0106 -0.0021 0.0496 -0.0001 -0.0214 -0.0032 ( 37.63%) -0.6135* C 62 s( 27.62%)p 2.61( 72.23%)d 0.01( 0.15%) 0.0000 0.5251 -0.0219 -0.0015 0.7172 -0.0389 -0.0010 0.2096 -0.0103 0.0006 0.4023 -0.0237 -0.0007 0.0124 0.0016 0.0285 -0.0022 0.0101 -0.0004 0.0185 0.0023 -0.0092 0.0042 1518. (0.10508) BD*( 1) P 61 - C 91 ( 60.78%) 0.7796* P 61 s( 21.04%)p 3.72( 78.29%)d 0.03( 0.67%) 0.0000 0.0004 0.4575 0.0335 -0.0003 0.0000 0.0000 -0.2189 0.0203 0.0010 0.0007 0.0000 0.3805 0.0037 0.0008 -0.0002 0.0002 0.7663 0.0508 0.0063 -0.0002 -0.0185 -0.0012 -0.0311 -0.0037 0.0468 0.0031 -0.0183 -0.0042 0.0528 0.0035 ( 39.22%) -0.6263* C 91 s( 26.63%)p 2.75( 73.23%)d 0.01( 0.15%) 0.0001 0.5158 -0.0162 -0.0016 0.2547 -0.0093 -0.0007 -0.4033 0.0208 0.0007 -0.7091 0.0380 0.0009 -0.0024 -0.0045 -0.0171 0.0031 0.0253 0.0005 -0.0050 0.0015 0.0215 0.0017 1519. (0.03658) BD*( 1) C 62 - C 63 ( 49.94%) 0.7067* C 62 s( 36.04%)p 1.77( 63.86%)d 0.00( 0.09%) 0.0000 -0.6002 -0.0148 -0.0008 0.4976 0.0035 0.0015 -0.5905 -0.0114 0.0001 0.2052 0.0088 0.0002 0.0092 0.0117 -0.0205 0.0000 0.0004 0.0057 -0.0039 0.0017 0.0158 0.0024 ( 50.06%) -0.7075* C 63 s( 35.12%)p 1.85( 64.83%)d 0.00( 0.06%) 0.0000 -0.5925 -0.0113 0.0006 -0.5309 -0.0119 -0.0012 0.5579 -0.0119 0.0019 -0.2341 0.0006 -0.0003 0.0116 0.0099 -0.0096 0.0009 0.0041 0.0054 0.0068 -0.0036 0.0120 -0.0015 1520. (0.03645) BD*( 1) C 62 - C 70 ( 49.98%) 0.7070* C 62 s( 36.11%)p 1.77( 63.80%)d 0.00( 0.09%) 0.0001 -0.6007 -0.0158 -0.0006 0.1393 -0.0029 0.0015 0.7751 0.0118 0.0006 0.1330 0.0047 0.0010 -0.0098 -0.0042 -0.0147 0.0029 -0.0076 -0.0037 0.0068 0.0110 0.0163 0.0032 ( 50.02%) -0.7072* C 70 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 -0.5951 -0.0112 0.0005 -0.2010 -0.0147 -0.0001 -0.7595 0.0048 -0.0022 -0.1665 0.0001 -0.0002 -0.0017 -0.0079 -0.0054 0.0040 -0.0041 -0.0041 0.0143 0.0062 0.0130 -0.0009 1521. (0.39782) BD*( 2) C 62 - C 70 ( 45.80%) 0.6767* C 62 s( 0.02%)p99.99( 99.97%)d 1.02( 0.02%) -0.0001 0.0096 0.0084 0.0000 0.4653 0.0077 0.0012 0.0754 0.0010 0.0002 -0.8815 -0.0212 -0.0013 -0.0037 -0.0037 -0.0017 0.0034 0.0056 0.0063 0.0012 -0.0023 -0.0031 0.0062 ( 54.20%) -0.7362* C 70 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 0.0043 0.0002 0.4647 0.0078 -0.0002 0.0692 0.0072 0.0005 -0.8824 -0.0152 -0.0004 0.0058 0.0032 0.0042 -0.0007 -0.0131 -0.0060 -0.0025 -0.0002 -0.0002 -0.0006 1522. (0.02821) BD*( 1) C 63 - C 64 ( 49.61%) 0.7044* C 63 s( 33.17%)p 2.01( 66.76%)d 0.00( 0.08%) 0.0002 -0.5759 -0.0048 -0.0012 0.7029 0.0084 0.0016 0.2083 -0.0099 -0.0004 0.3605 0.0070 0.0004 -0.0103 -0.0035 -0.0168 -0.0032 -0.0061 -0.0007 -0.0057 -0.0110 0.0121 -0.0043 ( 50.39%) -0.7098* C 64 s( 36.76%)p 1.72( 63.16%)d 0.00( 0.08%) -0.0001 -0.6063 -0.0047 0.0008 -0.6770 0.0053 -0.0004 -0.2227 -0.0186 0.0013 -0.3511 0.0024 -0.0001 -0.0026 -0.0049 -0.0207 -0.0014 -0.0029 -0.0014 -0.0099 -0.0070 0.0126 -0.0033 1523. (0.32885) BD*( 2) C 63 - C 64 ( 51.75%) 0.7194* C 63 s( 0.01%)p99.99( 99.96%)d 2.87( 0.03%) -0.0001 -0.0094 -0.0048 -0.0004 -0.4471 -0.0032 0.0001 -0.0613 0.0030 0.0004 0.8921 0.0045 -0.0004 0.0072 0.0005 -0.0073 -0.0037 -0.0100 -0.0010 0.0048 0.0020 -0.0068 -0.0054 ( 48.25%) -0.6946* C 64 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0020 -0.0023 -0.0004 -0.4418 -0.0017 -0.0028 -0.0720 0.0000 0.0005 0.8940 -0.0007 0.0059 0.0001 0.0004 0.0103 0.0015 -0.0038 -0.0006 -0.0069 -0.0012 0.0119 0.0014 1524. (0.03513) BD*( 1) C 63 - C 71 ( 49.43%) 0.7031* C 63 s( 31.64%)p 2.16( 68.32%)d 0.00( 0.04%) -0.0001 -0.5624 0.0106 0.0004 -0.1529 0.0014 -0.0004 -0.8001 0.0267 0.0004 -0.1377 0.0072 -0.0001 0.0024 -0.0053 -0.0067 0.0054 -0.0027 -0.0023 0.0089 0.0074 0.0098 -0.0002 ( 50.57%) -0.7111* C 71 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.07%) -0.0003 -0.5244 -0.0027 -0.0008 0.1571 -0.0052 0.0005 0.8244 -0.0049 -0.0002 0.1414 0.0032 0.0008 -0.0077 -0.0021 -0.0016 0.0002 -0.0071 -0.0011 0.0212 0.0030 0.0119 -0.0010 1525. (0.01767) BD*( 1) C 64 - H 65 ( 39.75%) 0.6305* C 64 s( 27.31%)p 2.66( 72.64%)d 0.00( 0.05%) -0.0004 0.5222 -0.0211 -0.0004 -0.5514 -0.0013 0.0044 0.6096 -0.0151 -0.0038 -0.2246 -0.0012 0.0020 -0.0150 -0.0072 0.0085 -0.0014 -0.0051 -0.0038 -0.0032 0.0006 -0.0112 0.0007 ( 60.25%) -0.7762* H 65 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0014 0.0094 -0.0111 0.0036 1526. (0.01646) BD*( 1) C 64 - C 66 ( 49.77%) 0.7055* C 64 s( 35.79%)p 1.79( 64.13%)d 0.00( 0.08%) -0.0001 -0.5979 -0.0195 -0.0012 0.2033 0.0405 -0.0006 0.7559 -0.0030 0.0012 0.1627 0.0208 0.0000 -0.0003 -0.0062 -0.0083 0.0042 -0.0047 -0.0034 0.0183 0.0056 0.0176 -0.0014 ( 50.23%) -0.7087* C 66 s( 36.14%)p 1.76( 63.78%)d 0.00( 0.08%) -0.0001 -0.6011 -0.0120 -0.0003 -0.1362 -0.0353 -0.0018 -0.7726 0.0203 0.0005 -0.1428 -0.0162 -0.0009 -0.0101 -0.0024 -0.0107 0.0055 -0.0094 -0.0012 0.0136 0.0065 0.0153 -0.0012 1527. (0.01571) BD*( 1) C 66 - H 67 ( 39.85%) 0.6313* C 66 s( 27.55%)p 2.63( 72.40%)d 0.00( 0.05%) -0.0004 0.5244 -0.0209 -0.0005 -0.7301 -0.0126 0.0059 -0.2076 -0.0038 0.0017 -0.3842 -0.0068 0.0032 0.0072 0.0031 0.0160 0.0013 0.0044 0.0007 0.0114 0.0054 -0.0066 0.0024 ( 60.15%) -0.7755* H 67 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0013 0.0135 0.0039 0.0070 1528. (0.01651) BD*( 1) C 66 - C 68 ( 50.27%) 0.7090* C 66 s( 36.17%)p 1.76( 63.75%)d 0.00( 0.08%) 0.0001 0.6013 0.0121 0.0003 0.4995 0.0201 0.0014 -0.5916 0.0359 0.0014 0.1898 0.0139 0.0008 -0.0157 -0.0070 0.0155 -0.0035 -0.0049 -0.0038 0.0018 -0.0010 -0.0145 0.0016 ( 49.73%) -0.7052* C 68 s( 35.93%)p 1.78( 63.99%)d 0.00( 0.08%) 0.0001 0.5991 0.0196 0.0012 -0.5378 -0.0331 -0.0003 0.5470 -0.0239 0.0013 -0.2222 -0.0193 0.0003 -0.0149 -0.0079 0.0113 -0.0017 -0.0030 -0.0048 -0.0093 0.0029 -0.0169 0.0018 1529. (0.33334) BD*( 2) C 66 - C 68 ( 51.08%) 0.7147* C 66 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0002 -0.0001 -0.4437 -0.0011 -0.0037 -0.0875 0.0001 -0.0007 0.8917 0.0027 0.0073 0.0010 0.0009 0.0090 0.0028 -0.0042 -0.0031 -0.0058 -0.0025 0.0097 0.0028 ( 48.92%) -0.6995* C 68 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 0.0006 -0.0008 -0.0001 -0.4508 0.0007 -0.0033 -0.0827 -0.0007 -0.0009 0.8886 -0.0008 0.0055 -0.0062 -0.0015 -0.0016 -0.0030 0.0120 0.0040 0.0013 0.0025 0.0015 -0.0026 1530. (0.01759) BD*( 1) C 68 - H 69 ( 39.86%) 0.6313* C 68 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) -0.0005 0.5209 -0.0218 -0.0004 -0.1809 -0.0086 0.0021 -0.8163 0.0132 0.0054 -0.1681 -0.0035 0.0017 0.0054 0.0041 0.0048 -0.0036 0.0060 0.0025 -0.0151 -0.0059 -0.0121 0.0003 ( 60.14%) -0.7755* H 69 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0014 0.0028 0.0143 0.0028 1531. (0.02767) BD*( 1) C 68 - C 70 ( 50.39%) 0.7099* C 68 s( 36.76%)p 1.72( 63.16%)d 0.00( 0.08%) 0.0002 0.6062 0.0052 -0.0007 0.6883 0.0042 -0.0005 0.1592 -0.0180 0.0013 0.3636 -0.0014 -0.0004 0.0080 0.0034 0.0206 0.0015 0.0067 0.0005 0.0062 0.0077 -0.0122 0.0038 ( 49.61%) -0.7043* C 70 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.08%) -0.0002 0.5739 0.0059 0.0010 -0.7006 -0.0042 -0.0011 -0.1808 -0.0112 -0.0011 -0.3822 -0.0054 -0.0007 0.0007 0.0075 0.0204 0.0017 0.0019 0.0025 0.0102 0.0088 -0.0103 0.0046 1532. (0.03527) BD*( 1) C 70 - C 81 ( 49.53%) 0.7038* C 70 s( 31.56%)p 2.17( 68.40%)d 0.00( 0.04%) -0.0001 -0.5617 0.0114 0.0004 -0.5018 0.0147 0.0002 0.6201 -0.0218 -0.0009 -0.2166 0.0050 -0.0005 0.0069 0.0084 -0.0068 0.0025 0.0011 0.0049 0.0074 -0.0008 0.0105 -0.0014 ( 50.47%) -0.7104* C 81 s( 27.48%)p 2.64( 72.45%)d 0.00( 0.07%) -0.0003 -0.5242 -0.0017 -0.0007 0.5113 -0.0030 0.0002 -0.6472 0.0002 0.0005 0.2102 -0.0012 0.0001 0.0206 0.0024 -0.0060 0.0009 0.0086 0.0020 0.0056 -0.0007 0.0098 -0.0009 1533. (0.02693) BD*( 1) C 71 - H 72 ( 38.81%) 0.6230* C 71 s( 21.35%)p 3.68( 78.57%)d 0.00( 0.08%) 0.0002 -0.4618 0.0169 0.0008 -0.8416 0.0145 0.0004 -0.0877 -0.0094 0.0001 -0.2634 0.0097 0.0002 -0.0003 0.0013 -0.0134 -0.0023 0.0004 0.0011 -0.0225 -0.0026 0.0107 0.0019 ( 61.19%) -0.7823* H 72 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0003 -0.0011 0.0129 -0.0001 0.0035 1534. (0.01876) BD*( 1) C 71 - C 73 ( 49.00%) 0.7000* C 71 s( 25.51%)p 2.92( 74.45%)d 0.00( 0.04%) -0.0002 -0.5050 -0.0078 0.0000 0.5051 -0.0060 0.0026 -0.3098 -0.0097 -0.0006 -0.6270 -0.0133 -0.0014 0.0069 0.0008 0.0156 0.0004 -0.0068 0.0030 -0.0056 0.0013 -0.0060 0.0019 ( 51.00%) -0.7141* C 73 s( 30.13%)p 2.32( 69.80%)d 0.00( 0.06%) -0.0006 -0.5489 -0.0053 -0.0015 -0.4830 0.0023 -0.0016 0.2948 0.0086 0.0004 0.6146 -0.0034 -0.0039 0.0084 0.0004 0.0178 0.0007 -0.0124 0.0004 -0.0030 -0.0007 -0.0077 -0.0001 1535. (0.01833) BD*( 1) C 71 - C 77 ( 49.18%) 0.7013* C 71 s( 25.65%)p 2.90( 74.31%)d 0.00( 0.03%) -0.0002 -0.5064 -0.0100 -0.0001 0.1008 -0.0178 0.0003 -0.4646 -0.0098 -0.0005 0.7188 0.0051 0.0018 0.0009 0.0002 -0.0047 -0.0006 0.0131 -0.0036 0.0034 0.0011 -0.0112 0.0008 ( 50.82%) -0.7129* C 77 s( 30.72%)p 2.25( 69.21%)d 0.00( 0.07%) -0.0006 -0.5542 -0.0057 -0.0016 -0.0745 0.0066 -0.0016 0.4611 0.0076 -0.0021 -0.6883 0.0017 0.0020 0.0004 0.0012 -0.0024 -0.0001 0.0210 -0.0011 0.0078 -0.0008 -0.0144 0.0008 1536. (0.00972) BD*( 1) C 73 - H 74 ( 40.46%) 0.6361* C 73 s( 22.91%)p 3.36( 77.00%)d 0.00( 0.09%) 0.0000 0.4786 -0.0025 -0.0007 -0.8494 0.0037 -0.0046 -0.0632 -0.0058 0.0006 -0.2104 -0.0147 0.0005 0.0067 -0.0011 0.0181 -0.0022 0.0021 -0.0009 0.0203 0.0038 -0.0103 -0.0022 ( 59.54%) -0.7716* H 74 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0006 0.0153 0.0013 0.0033 1537. (0.00761) BD*( 1) C 73 - H 75 ( 40.22%) 0.6342* C 73 s( 22.72%)p 3.40( 77.19%)d 0.00( 0.09%) 0.0001 -0.4767 -0.0006 0.0004 -0.1683 -0.0085 0.0004 -0.8490 -0.0028 -0.0030 -0.1501 0.0113 -0.0010 -0.0148 0.0023 -0.0016 -0.0010 -0.0027 -0.0031 0.0200 0.0033 0.0151 0.0001 ( 59.78%) -0.7732* H 75 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0004 0.0027 0.0151 0.0034 1538. (0.00679) BD*( 1) C 73 - H 76 ( 39.40%) 0.6277* C 73 s( 24.19%)p 3.13( 75.72%)d 0.00( 0.09%) 0.0001 -0.4919 0.0022 0.0003 -0.1249 -0.0115 -0.0004 0.4324 0.0127 -0.0016 -0.7445 0.0065 0.0051 0.0065 -0.0019 -0.0075 -0.0010 0.0231 0.0011 0.0067 0.0000 -0.0149 -0.0020 ( 60.60%) -0.7784* H 76 s( 99.99%)p 0.00( 0.01%) -0.9999 0.0007 -0.0003 0.0019 -0.0052 0.0108 1539. (0.00640) BD*( 1) C 77 - H 78 ( 39.98%) 0.6323* C 77 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.09%) -0.0001 0.4823 -0.0011 -0.0005 0.5078 0.0052 0.0008 -0.3027 -0.0121 0.0006 -0.6456 0.0060 -0.0013 -0.0139 0.0019 -0.0197 -0.0030 0.0157 0.0001 0.0050 0.0006 0.0028 0.0039 ( 60.02%) -0.7747* H 78 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 -0.0094 0.0061 0.0110 1540. (0.00703) BD*( 1) C 77 - H 79 ( 40.24%) 0.6343* C 77 s( 22.84%)p 3.37( 77.07%)d 0.00( 0.09%) 0.0001 -0.4779 0.0011 0.0004 -0.2322 -0.0012 0.0000 -0.8333 0.0011 -0.0004 -0.1489 -0.0154 0.0011 -0.0132 -0.0005 -0.0046 0.0016 -0.0156 0.0030 0.0183 0.0028 0.0105 0.0030 ( 59.76%) -0.7730* H 79 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0003 0.0040 0.0143 0.0024 1541. (0.00976) BD*( 1) C 77 - H 80 ( 40.47%) 0.6361* C 77 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 0.4810 -0.0025 -0.0006 -0.8255 -0.0032 -0.0010 0.0065 -0.0094 0.0016 -0.2930 0.0142 -0.0013 0.0033 -0.0022 0.0111 0.0042 0.0025 -0.0009 0.0236 0.0014 -0.0136 0.0009 ( 59.53%) -0.7716* H 80 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 0.0144 -0.0003 0.0058 1542. (0.02986) BD*( 1) C 81 - H 82 ( 38.52%) 0.6206* C 81 s( 21.59%)p 3.63( 78.33%)d 0.00( 0.08%) 0.0002 -0.4643 0.0157 0.0007 -0.6535 0.0057 0.0014 -0.3069 0.0180 -0.0008 -0.5115 0.0046 0.0004 -0.0142 -0.0022 -0.0205 -0.0024 -0.0115 -0.0016 -0.0081 0.0001 0.0002 0.0001 ( 61.48%) -0.7841* H 82 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0013 0.0091 0.0073 0.0079 1543. (0.01944) BD*( 1) C 81 - C 83 ( 49.19%) 0.7014* C 81 s( 25.55%)p 2.91( 74.42%)d 0.00( 0.04%) -0.0002 -0.5053 -0.0095 0.0001 0.4268 -0.0128 0.0016 0.6009 0.0052 0.0019 -0.4478 -0.0145 -0.0013 -0.0121 0.0021 0.0095 0.0008 0.0105 -0.0027 0.0024 0.0002 0.0018 0.0014 ( 50.81%) -0.7128* C 83 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) -0.0006 -0.5512 -0.0058 -0.0016 -0.3894 0.0089 0.0004 -0.5871 -0.0047 0.0013 0.4461 0.0014 -0.0031 -0.0138 -0.0002 0.0115 -0.0004 0.0178 -0.0009 0.0064 -0.0002 0.0014 0.0003 1544. (0.01953) BD*( 1) C 81 - C 87 ( 49.00%) 0.7000* C 81 s( 25.38%)p 2.94( 74.59%)d 0.00( 0.03%) -0.0002 -0.5037 -0.0085 -0.0001 -0.3578 -0.0192 -0.0003 0.3532 0.0050 0.0005 0.7019 -0.0028 0.0029 0.0046 -0.0002 0.0091 -0.0026 -0.0101 0.0025 0.0000 0.0024 -0.0106 0.0007 ( 51.00%) -0.7141* C 87 s( 30.31%)p 2.30( 69.61%)d 0.00( 0.07%) -0.0006 -0.5506 -0.0053 -0.0017 0.3471 0.0023 -0.0030 -0.3395 -0.0063 0.0001 -0.6785 0.0042 0.0012 0.0093 -0.0010 0.0169 -0.0012 -0.0148 0.0004 -0.0001 -0.0003 -0.0124 0.0002 1545. (0.00755) BD*( 1) C 83 - H 84 ( 40.01%) 0.6325* C 83 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 -0.4883 0.0017 0.0005 0.3750 -0.0018 0.0019 -0.3330 -0.0138 0.0021 -0.7133 0.0010 -0.0017 0.0116 -0.0007 0.0123 0.0043 -0.0215 0.0014 -0.0001 0.0002 -0.0131 -0.0015 ( 59.99%) -0.7745* H 84 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0001 -0.0063 0.0059 0.0123 1546. (0.00712) BD*( 1) C 83 - H 85 ( 40.20%) 0.6340* C 83 s( 22.65%)p 3.41( 77.26%)d 0.00( 0.09%) 0.0001 -0.4759 0.0004 0.0004 -0.5637 -0.0114 0.0005 0.6218 -0.0048 0.0008 -0.2609 0.0068 -0.0004 0.0241 0.0016 -0.0098 -0.0009 0.0068 0.0024 -0.0037 0.0030 0.0120 0.0001 ( 59.80%) -0.7733* H 85 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0003 0.0093 -0.0114 0.0047 1547. (0.01047) BD*( 1) C 83 - H 86 ( 40.31%) 0.6349* C 83 s( 23.08%)p 3.33( 76.83%)d 0.00( 0.09%) 0.0000 0.4804 -0.0022 -0.0006 -0.6235 0.0050 -0.0008 -0.3955 0.0099 -0.0016 -0.4721 -0.0124 0.0005 0.0115 0.0038 0.0222 0.0006 0.0132 0.0008 0.0083 0.0006 0.0018 -0.0022 ( 59.69%) -0.7726* H 86 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0006 0.0116 0.0076 0.0078 1548. (0.01007) BD*( 1) C 87 - H 88 ( 40.19%) 0.6339* C 87 s( 23.11%)p 3.32( 76.80%)d 0.00( 0.09%) 0.0000 0.4807 -0.0031 -0.0006 -0.6077 -0.0113 0.0003 -0.3508 0.0040 -0.0013 -0.5247 0.0118 -0.0019 0.0141 0.0013 0.0216 0.0017 0.0081 0.0028 0.0116 -0.0011 -0.0047 0.0033 ( 59.81%) -0.7734* H 88 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0005 0.0108 0.0058 0.0102 1549. (0.00755) BD*( 1) C 87 - H 89 ( 40.27%) 0.6346* C 87 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0001 -0.4764 -0.0001 0.0005 -0.5573 0.0015 -0.0007 0.6424 -0.0009 0.0009 -0.2205 -0.0142 0.0008 0.0204 0.0031 -0.0127 0.0015 0.0147 -0.0018 0.0028 0.0006 0.0087 0.0031 ( 59.73%) -0.7728* H 89 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0004 0.0099 -0.0114 0.0033 1550. (0.00857) BD*( 1) C 87 - H 90 ( 39.83%) 0.6311* C 87 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 -0.4882 0.0007 0.0005 -0.4455 0.0043 0.0014 -0.5897 -0.0136 0.0010 0.4628 -0.0072 0.0026 -0.0199 0.0001 0.0084 0.0033 0.0176 0.0021 0.0070 0.0002 0.0071 -0.0019 ( 60.17%) -0.7757* H 90 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0004 0.0000 0.0084 0.0106 -0.0088 1551. (0.03400) BD*( 1) C 91 - C 92 ( 49.85%) 0.7060* C 91 s( 36.66%)p 1.73( 63.25%)d 0.00( 0.09%) 0.0000 -0.6053 -0.0130 -0.0008 -0.2941 -0.0101 0.0002 -0.7267 -0.0083 -0.0009 -0.1335 -0.0044 -0.0012 -0.0097 -0.0062 0.0103 -0.0051 -0.0158 -0.0019 0.0158 0.0069 -0.0010 0.0079 ( 50.15%) -0.7082* C 92 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 -0.5945 -0.0119 0.0005 0.2459 -0.0152 0.0007 0.7401 0.0001 0.0017 0.1930 0.0091 0.0001 -0.0141 -0.0002 0.0048 -0.0081 -0.0050 -0.0037 0.0112 0.0060 0.0071 0.0048 1552. (0.39738) BD*( 2) C 91 - C 92 ( 45.12%) 0.6717* C 91 s( 0.02%)p99.99( 99.97%)d 1.11( 0.02%) -0.0001 -0.0094 -0.0083 0.0001 -0.7561 -0.0163 -0.0015 0.4082 0.0039 0.0003 -0.5109 -0.0137 -0.0010 -0.0039 -0.0054 0.0030 -0.0049 -0.0037 -0.0026 -0.0043 -0.0036 0.0035 -0.0058 ( 54.88%) -0.7408* C 92 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0004 -0.0021 -0.0001 -0.7415 -0.0150 -0.0001 0.3888 0.0117 0.0003 -0.5461 -0.0100 -0.0002 0.0047 0.0045 0.0032 0.0014 0.0072 0.0030 0.0122 0.0042 -0.0041 0.0007 1553. (0.03461) BD*( 1) C 91 - C 99 ( 49.85%) 0.7060* C 91 s( 36.45%)p 1.74( 63.46%)d 0.00( 0.09%) 0.0000 0.6036 0.0127 0.0006 -0.5255 -0.0020 -0.0010 -0.3764 -0.0090 0.0004 0.4653 0.0102 0.0013 0.0113 0.0053 -0.0220 -0.0064 0.0063 -0.0098 -0.0005 0.0042 0.0087 -0.0010 ( 50.15%) -0.7082* C 99 s( 35.18%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0000 0.5930 0.0103 -0.0005 0.5200 0.0029 0.0012 0.3287 -0.0160 0.0012 -0.5186 -0.0044 -0.0009 0.0134 0.0005 -0.0146 -0.0044 -0.0050 -0.0080 -0.0024 0.0072 -0.0005 0.0026 1554. (0.02719) BD*( 1) C 92 - C 93 ( 49.62%) 0.7044* C 92 s( 32.87%)p 2.04( 67.05%)d 0.00( 0.08%) 0.0002 -0.5733 -0.0054 -0.0010 0.2877 -0.0025 0.0004 -0.3832 -0.0104 -0.0015 -0.6639 -0.0048 -0.0011 -0.0002 0.0093 0.0201 -0.0025 -0.0126 -0.0065 0.0020 -0.0007 -0.0096 -0.0054 ( 50.38%) -0.7098* C 93 s( 36.66%)p 1.73( 63.27%)d 0.00( 0.08%) -0.0002 -0.6054 -0.0043 0.0007 -0.3075 -0.0099 0.0008 0.3736 -0.0140 0.0011 0.6311 0.0025 -0.0004 -0.0013 0.0070 0.0157 -0.0001 -0.0184 -0.0037 0.0085 -0.0022 -0.0066 -0.0048 1555. (0.03455) BD*( 1) C 92 - C 100 ( 49.23%) 0.7016* C 92 s( 31.71%)p 2.15( 68.25%)d 0.00( 0.04%) -0.0001 -0.5630 0.0123 0.0003 -0.5530 0.0163 0.0006 -0.3912 0.0182 0.0009 0.4721 -0.0130 0.0002 -0.0118 -0.0013 0.0092 0.0021 0.0011 0.0081 0.0038 -0.0060 0.0029 -0.0003 ( 50.77%) -0.7125* C 100 s( 27.29%)p 2.66( 72.63%)d 0.00( 0.07%) -0.0003 -0.5224 -0.0023 -0.0007 0.5817 -0.0047 -0.0002 0.4220 0.0042 -0.0008 -0.4580 0.0046 -0.0007 -0.0152 -0.0001 0.0168 0.0010 0.0128 0.0027 -0.0049 -0.0021 0.0022 0.0003 1556. (0.01770) BD*( 1) C 93 - H 94 ( 39.81%) 0.6309* C 93 s( 27.20%)p 2.67( 72.75%)d 0.00( 0.05%) 0.0005 -0.5211 0.0213 0.0005 -0.2748 0.0109 0.0013 -0.7900 0.0087 0.0053 -0.1659 -0.0083 0.0021 -0.0126 -0.0017 0.0022 -0.0058 -0.0069 -0.0010 0.0137 0.0040 0.0081 0.0043 ( 60.19%) -0.7758* H 94 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0014 0.0052 0.0135 0.0024 1557. (0.01667) BD*( 1) C 93 - C 95 ( 49.78%) 0.7056* C 93 s( 36.01%)p 1.77( 63.91%)d 0.00( 0.08%) -0.0001 -0.5998 -0.0200 -0.0013 0.5485 0.0067 0.0008 0.3078 -0.0322 0.0012 -0.4914 -0.0309 -0.0001 -0.0185 0.0001 0.0188 0.0028 0.0041 0.0072 0.0022 -0.0064 0.0033 -0.0017 ( 50.22%) -0.7086* C 95 s( 36.15%)p 1.76( 63.77%)d 0.00( 0.08%) -0.0001 -0.6011 -0.0122 -0.0003 -0.5405 0.0056 -0.0001 -0.3669 0.0388 0.0017 0.4572 0.0189 0.0013 -0.0116 -0.0018 0.0237 0.0000 0.0025 0.0074 -0.0028 -0.0046 -0.0039 0.0008 1558. (0.33451) BD*( 2) C 93 - C 95 ( 48.96%) 0.6997* C 93 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 0.0006 0.0013 0.0000 0.7266 -0.0003 0.0041 -0.3741 -0.0005 -0.0024 0.5760 0.0000 0.0036 -0.0063 0.0001 -0.0038 0.0005 -0.0071 -0.0027 -0.0099 -0.0040 0.0007 0.0037 ( 51.04%) -0.7144* C 95 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0012 0.0012 0.0001 0.7327 0.0021 0.0062 -0.3692 -0.0011 -0.0032 0.5714 0.0020 0.0046 -0.0039 -0.0004 -0.0036 -0.0008 0.0040 0.0024 0.0064 0.0032 -0.0122 -0.0037 1559. (0.01584) BD*( 1) C 95 - H 96 ( 39.83%) 0.6311* C 95 s( 27.61%)p 2.62( 72.34%)d 0.00( 0.05%) 0.0004 -0.5250 0.0211 0.0004 0.3072 0.0052 -0.0024 -0.4267 -0.0074 0.0035 -0.6684 -0.0118 0.0055 0.0047 0.0050 0.0126 -0.0003 -0.0152 -0.0031 0.0034 -0.0012 -0.0088 -0.0031 ( 60.17%) -0.7757* H 96 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0013 -0.0057 0.0079 0.0123 1560. (0.01664) BD*( 1) C 95 - C 97 ( 50.25%) 0.7088* C 95 s( 36.11%)p 1.77( 63.81%)d 0.00( 0.08%) 0.0001 0.6008 0.0122 0.0002 -0.2746 0.0282 0.0012 -0.7382 0.0068 -0.0001 -0.1261 -0.0328 -0.0017 0.0117 0.0018 -0.0056 0.0066 0.0141 -0.0015 -0.0177 -0.0030 -0.0067 -0.0047 ( 49.75%) -0.7054* C 97 s( 35.91%)p 1.78( 64.01%)d 0.00( 0.08%) 0.0001 0.5989 0.0196 0.0012 0.2218 -0.0226 0.0009 0.7470 0.0101 0.0010 0.1754 0.0382 -0.0004 0.0180 0.0003 -0.0085 0.0074 0.0046 0.0024 -0.0150 -0.0047 -0.0092 -0.0042 1561. (0.01769) BD*( 1) C 97 - H 98 ( 39.77%) 0.6306* C 97 s( 27.27%)p 2.66( 72.67%)d 0.00( 0.05%) -0.0005 0.5218 -0.0210 -0.0004 -0.5650 0.0055 0.0038 -0.3722 0.0147 0.0018 0.5183 0.0010 -0.0042 0.0123 0.0016 -0.0162 -0.0023 -0.0065 -0.0065 0.0018 0.0046 0.0001 0.0006 ( 60.23%) -0.7761* H 98 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0014 0.0100 0.0069 -0.0086 1562. (0.02768) BD*( 1) C 97 - C 99 ( 50.41%) 0.7100* C 97 s( 36.68%)p 1.72( 63.24%)d 0.00( 0.08%) 0.0002 0.6056 0.0045 -0.0008 0.2716 -0.0097 0.0008 -0.4222 -0.0141 0.0011 -0.6165 0.0059 -0.0004 0.0007 -0.0069 -0.0200 0.0010 0.0142 0.0048 -0.0045 0.0013 0.0089 0.0040 ( 49.59%) -0.7042* C 99 s( 33.01%)p 2.03( 66.91%)d 0.00( 0.08%) -0.0002 0.5745 0.0050 0.0011 -0.2767 -0.0065 -0.0011 0.4191 -0.0043 0.0004 0.6455 0.0107 0.0012 -0.0004 -0.0088 -0.0136 -0.0007 0.0181 0.0052 -0.0098 0.0038 0.0047 0.0069 1563. (0.33357) BD*( 2) C 97 - C 99 ( 48.47%) 0.6962* C 97 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0039 -0.0025 -0.0003 -0.7462 -0.0012 -0.0049 0.3511 0.0005 0.0014 -0.5653 0.0012 -0.0036 0.0049 0.0007 0.0056 0.0006 -0.0043 -0.0005 -0.0060 -0.0013 0.0140 0.0019 ( 51.53%) -0.7179* C 99 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0056 -0.0035 -0.0004 -0.7602 -0.0061 0.0002 0.3492 -0.0003 -0.0006 -0.5476 -0.0017 0.0003 -0.0120 -0.0027 -0.0047 -0.0030 -0.0040 -0.0001 -0.0043 0.0004 -0.0082 -0.0056 1564. (0.03517) BD*( 1) C 99 - C 110 ( 49.47%) 0.7033* C 99 s( 31.75%)p 2.15( 68.22%)d 0.00( 0.03%) -0.0001 -0.5633 0.0102 0.0006 0.2730 -0.0138 -0.0006 0.7701 -0.0227 0.0000 0.1182 -0.0025 0.0003 -0.0113 -0.0016 0.0069 -0.0070 -0.0015 -0.0007 0.0065 0.0051 0.0033 0.0059 ( 50.53%) -0.7109* C 110 s( 27.36%)p 2.65( 72.56%)d 0.00( 0.07%) -0.0003 -0.5231 -0.0024 -0.0009 -0.2870 -0.0043 -0.0002 -0.7950 0.0057 0.0001 -0.1056 0.0008 -0.0005 -0.0152 -0.0007 -0.0024 -0.0031 -0.0047 -0.0006 0.0176 0.0022 0.0128 0.0007 1565. (0.02521) BD*( 1) C 100 - H 101 ( 38.49%) 0.6204* C 100 s( 21.93%)p 3.56( 77.99%)d 0.00( 0.08%) -0.0002 0.4681 -0.0147 -0.0008 0.2750 0.0024 -0.0011 -0.5174 0.0164 0.0003 -0.6604 0.0078 0.0007 -0.0078 0.0002 -0.0094 -0.0005 0.0221 0.0020 -0.0086 -0.0022 0.0078 0.0003 ( 61.51%) -0.7843* H 101 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0009 -0.0032 0.0094 0.0101 1566. (0.01841) BD*( 1) C 100 - C 102 ( 49.36%) 0.7026* C 100 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.04%) -0.0002 -0.5028 -0.0083 0.0000 0.3395 -0.0036 0.0016 -0.7150 -0.0018 -0.0022 0.3458 0.0235 0.0006 0.0126 -0.0019 -0.0049 0.0007 0.0093 -0.0012 0.0075 -0.0024 0.0063 0.0022 ( 50.64%) -0.7116* C 102 s( 30.26%)p 2.30( 69.67%)d 0.00( 0.07%) -0.0006 -0.5501 -0.0046 -0.0017 -0.3147 0.0068 0.0011 0.6963 0.0010 -0.0014 -0.3357 -0.0071 0.0037 0.0139 0.0000 -0.0071 0.0002 0.0167 -0.0008 0.0115 0.0005 0.0057 0.0003 1567. (0.01716) BD*( 1) C 100 - C 106 ( 48.97%) 0.6998* C 100 s( 25.47%)p 2.92( 74.48%)d 0.00( 0.04%) -0.0002 -0.5046 -0.0079 -0.0001 -0.6854 -0.0174 -0.0013 -0.2038 0.0094 -0.0002 -0.4827 0.0110 -0.0020 -0.0061 -0.0013 -0.0164 0.0004 -0.0056 0.0011 -0.0089 0.0027 -0.0027 -0.0020 ( 51.03%) -0.7144* C 106 s( 30.00%)p 2.33( 69.94%)d 0.00( 0.06%) -0.0006 -0.5477 -0.0049 -0.0016 0.6709 0.0026 -0.0008 0.1965 0.0028 0.0014 0.4590 -0.0046 0.0023 -0.0070 -0.0006 -0.0180 -0.0009 -0.0042 -0.0009 -0.0143 0.0008 0.0012 0.0001 1568. (0.00734) BD*( 1) C 102 - H 103 ( 40.14%) 0.6336* C 102 s( 23.93%)p 3.18( 75.97%)d 0.00( 0.10%) 0.0000 0.4892 -0.0012 -0.0004 -0.6914 -0.0032 -0.0010 -0.1691 -0.0122 0.0026 -0.5029 0.0006 -0.0021 0.0131 -0.0011 0.0196 0.0041 0.0106 -0.0020 0.0175 -0.0010 0.0005 -0.0007 ( 59.86%) -0.7737* H 103 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0002 0.0113 0.0033 0.0083 1569. (0.00810) BD*( 1) C 102 - H 104 ( 40.26%) 0.6345* C 102 s( 22.88%)p 3.37( 77.03%)d 0.00( 0.09%) 0.0001 -0.4784 -0.0007 0.0005 -0.5982 -0.0101 0.0007 -0.4092 0.0073 -0.0011 0.4948 -0.0038 0.0006 -0.0161 -0.0014 0.0212 0.0008 0.0086 0.0032 -0.0113 0.0013 0.0015 -0.0002 ( 59.74%) -0.7729* H 104 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0003 0.0097 0.0069 -0.0084 1570. (0.00955) BD*( 1) C 102 - H 105 ( 40.43%) 0.6358* C 102 s( 22.89%)p 3.37( 77.02%)d 0.00( 0.09%) 0.0000 -0.4784 0.0029 0.0007 0.2527 -0.0058 0.0006 -0.5637 0.0118 -0.0017 -0.6232 -0.0094 0.0001 0.0057 0.0028 0.0111 0.0009 -0.0236 -0.0025 0.0059 0.0017 -0.0126 0.0015 ( 59.57%) -0.7718* H 105 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0005 -0.0051 0.0105 0.0107 1571. (0.00763) BD*( 1) C 106 - H 107 ( 40.35%) 0.6352* C 106 s( 22.93%)p 3.36( 76.97%)d 0.00( 0.09%) 0.0001 -0.4789 0.0004 0.0004 -0.5907 0.0081 0.0016 -0.4367 0.0003 0.0028 0.4794 0.0132 -0.0008 -0.0170 -0.0007 0.0193 0.0021 0.0150 0.0009 -0.0038 -0.0001 -0.0028 0.0023 ( 59.65%) -0.7723* H 107 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0006 0.0098 0.0059 -0.0054 1572. (0.00721) BD*( 1) C 106 - H 108 ( 39.24%) 0.6264* C 106 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 -0.4888 0.0017 0.0003 -0.3891 0.0090 0.0005 0.7120 0.0112 -0.0020 -0.3188 0.0053 0.0018 0.0179 0.0021 -0.0076 0.0005 0.0141 0.0015 0.0145 0.0001 0.0096 0.0003 ( 60.76%) -0.7795* H 108 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0002 -0.0003 0.0072 -0.0100 0.0046 1573. (0.01089) BD*( 1) C 106 - H 109 ( 40.53%) 0.6366* C 106 s( 23.13%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0000 -0.4809 0.0013 0.0007 0.2202 0.0161 -0.0001 -0.5123 -0.0007 -0.0036 -0.6757 0.0068 -0.0043 0.0106 -0.0012 0.0152 -0.0023 -0.0203 -0.0031 0.0073 0.0004 -0.0075 -0.0031 ( 59.47%) -0.7712* H 109 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0005 -0.0035 0.0095 0.0135 1574. (0.02530) BD*( 1) C 110 - H 111 ( 38.67%) 0.6219* C 110 s( 22.05%)p 3.53( 77.87%)d 0.00( 0.08%) -0.0002 0.4693 -0.0143 -0.0008 0.4633 -0.0098 -0.0002 -0.3903 -0.0034 0.0008 -0.6414 0.0147 0.0007 -0.0106 -0.0002 -0.0209 -0.0029 0.0127 -0.0005 0.0044 0.0005 0.0084 0.0008 ( 61.33%) -0.7831* H 111 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0010 0.0011 -0.0076 0.0047 0.0099 1575. (0.01872) BD*( 1) C 110 - C 112 ( 48.92%) 0.6994* C 110 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.04%) -0.0002 -0.5029 -0.0063 0.0000 0.8317 0.0048 0.0029 -0.0006 0.0084 -0.0004 0.2338 0.0124 0.0002 0.0027 0.0001 -0.0082 0.0022 0.0015 0.0028 -0.0170 0.0012 0.0077 0.0008 ( 51.08%) -0.7147* C 112 s( 30.01%)p 2.33( 69.93%)d 0.00( 0.06%) -0.0006 -0.5478 -0.0047 -0.0015 -0.8055 -0.0002 0.0005 0.0020 -0.0077 -0.0004 -0.2246 0.0036 0.0041 -0.0012 0.0006 -0.0121 0.0003 -0.0012 0.0008 -0.0188 -0.0009 0.0095 0.0003 1576. (0.01812) BD*( 1) C 110 - C 116 ( 49.11%) 0.7008* C 110 s( 25.30%)p 2.95( 74.66%)d 0.00( 0.03%) -0.0002 -0.5029 -0.0090 0.0000 -0.1008 -0.0105 -0.0001 0.4632 0.0164 0.0005 -0.7222 0.0044 -0.0025 0.0024 -0.0025 -0.0030 0.0005 0.0121 -0.0032 0.0046 -0.0004 -0.0121 0.0008 ( 50.89%) -0.7134* C 116 s( 30.44%)p 2.28( 69.49%)d 0.00( 0.07%) -0.0006 -0.5517 -0.0036 -0.0017 0.0991 -0.0019 -0.0019 -0.4666 -0.0080 0.0021 0.6836 -0.0020 -0.0007 0.0034 -0.0002 -0.0059 0.0008 0.0212 -0.0008 0.0080 -0.0010 -0.0125 0.0000 1577. (0.00949) BD*( 1) C 112 - H 113 ( 40.41%) 0.6357* C 112 s( 22.80%)p 3.38( 77.11%)d 0.00( 0.09%) 0.0000 -0.4775 0.0021 0.0006 0.4985 -0.0130 0.0037 -0.3572 -0.0016 -0.0012 -0.6282 -0.0106 -0.0021 0.0088 0.0027 0.0189 0.0029 -0.0173 0.0001 0.0010 -0.0026 -0.0128 0.0019 ( 59.59%) -0.7720* H 113 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 -0.0006 -0.0092 0.0066 0.0107 1578. (0.00781) BD*( 1) C 112 - H 114 ( 40.27%) 0.6346* C 112 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.09%) 0.0001 -0.4770 -0.0010 0.0005 0.2905 -0.0121 0.0022 0.8190 0.0068 0.0020 0.1274 -0.0051 0.0002 -0.0087 -0.0051 0.0004 -0.0014 -0.0060 -0.0007 0.0239 -0.0007 0.0133 0.0008 ( 59.73%) -0.7729* H 114 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0004 -0.0062 -0.0143 -0.0029 1579. (0.00699) BD*( 1) C 112 - H 115 ( 39.30%) 0.6269* C 112 s( 24.39%)p 3.10( 75.52%)d 0.00( 0.09%) 0.0000 -0.4939 0.0023 0.0003 0.1301 -0.0180 -0.0023 -0.4478 -0.0055 0.0022 0.7331 0.0028 -0.0040 0.0017 0.0015 -0.0033 -0.0014 0.0238 0.0003 0.0063 0.0015 -0.0163 -0.0019 ( 60.70%) -0.7791* H 115 s( 99.99%)p 0.00( 0.01%) -0.9999 -0.0007 -0.0003 -0.0021 0.0054 -0.0105 1580. (0.00655) BD*( 1) C 116 - H 117 ( 39.79%) 0.6308* C 116 s( 23.74%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0001 -0.4872 0.0004 0.0006 -0.8231 -0.0051 0.0004 -0.0228 -0.0105 -0.0002 -0.2889 0.0075 -0.0030 -0.0034 0.0002 -0.0095 -0.0045 -0.0046 0.0018 -0.0241 -0.0011 0.0135 -0.0007 ( 60.21%) -0.7760* H 117 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0002 0.0155 -0.0007 0.0037 1581. (0.00709) BD*( 1) C 116 - H 118 ( 40.25%) 0.6344* C 116 s( 22.69%)p 3.40( 77.22%)d 0.00( 0.09%) -0.0001 0.4763 -0.0006 -0.0004 -0.2025 -0.0048 -0.0004 -0.8399 0.0023 -0.0008 -0.1600 -0.0145 0.0009 0.0123 0.0002 0.0040 -0.0011 0.0159 -0.0025 -0.0189 -0.0029 -0.0106 -0.0030 ( 59.75%) -0.7730* H 118 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0003 0.0037 0.0144 0.0022 1582. (0.00992) BD*( 1) C 116 - H 119 ( 40.38%) 0.6355* C 116 s( 23.08%)p 3.33( 76.83%)d 0.00( 0.09%) 0.0000 -0.4804 0.0016 0.0006 0.5202 0.0058 0.0002 -0.2742 -0.0113 0.0013 -0.6498 0.0119 -0.0014 0.0117 -0.0005 0.0215 0.0026 -0.0148 0.0002 -0.0059 -0.0010 -0.0032 -0.0041 ( 59.62%) -0.7721* H 119 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0018 -0.0006 -0.0093 0.0043 0.0125 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)Sn 1 - P 2 50.0 27.7 44.2 24.8 6.2 121.0 217.5 12.0 2. BD ( 1)Sn 1 - P 61 59.7 159.6 59.1 255.7 79.6 62.9 278.5 81.9 3. BD ( 1) P 2 - C 3 134.6 4.1 -- -- -- 46.6 186.6 2.2 4. BD ( 1) P 2 - C 32 48.4 303.6 48.9 295.3 6.2 131.5 130.6 5.2 5. BD ( 1) C 3 - C 4 108.0 72.9 106.3 74.7 2.4 70.6 251.0 2.3 6. BD ( 1) C 3 - C 11 112.9 298.8 110.3 296.4 3.4 64.9 121.6 3.3 7. BD ( 2) C 3 - C 11 112.9 298.8 137.2 182.4 89.6 138.1 179.9 89.6 8. BD ( 1) C 4 - C 5 132.1 6.6 132.7 8.7 1.7 48.6 182.8 2.9 9. BD ( 2) C 4 - C 5 132.1 6.6 42.2 4.8 89.9 41.6 4.5 89.4 10. BD ( 1) C 4 - C 12 71.0 119.0 70.1 117.9 1.4 109.1 301.3 2.1 12. BD ( 1) C 5 - C 7 111.2 300.1 114.2 304.8 5.3 -- -- -- 14. BD ( 1) C 7 - C 9 72.9 252.2 -- -- -- 109.9 67.3 5.4 15. BD ( 2) C 7 - C 9 72.9 252.2 138.9 183.8 89.5 139.2 182.0 89.3 17. BD ( 1) C 9 - C 11 49.1 189.4 49.7 192.5 2.4 131.7 8.4 1.1 18. BD ( 1) C 11 - C 22 77.4 254.7 75.6 253.7 2.0 -- -- -- 19. BD ( 1) C 12 - H 13 23.2 209.3 22.0 206.8 1.5 -- -- -- 21. BD ( 1) C 12 - C 18 86.1 53.7 -- -- -- 95.2 235.2 1.9 28. BD ( 1) C 22 - H 23 54.4 178.4 54.5 179.7 1.0 -- -- -- 37. BD ( 1) C 32 - C 33 74.6 248.0 77.0 245.4 3.5 107.0 70.6 2.9 38. BD ( 1) C 32 - C 40 64.1 21.8 65.8 23.9 2.6 117.7 198.8 3.2 39. BD ( 2) C 32 - C 40 64.1 21.8 43.3 141.9 89.5 42.5 144.7 89.5 40. BD ( 1) C 33 - C 34 47.7 312.1 -- -- -- 132.2 135.4 2.5 41. BD ( 2) C 33 - C 34 47.7 312.1 42.6 139.9 90.0 42.4 140.1 90.2 42. BD ( 1) C 33 - C 41 111.0 203.3 112.5 203.6 1.6 69.0 21.3 1.8 44. BD ( 1) C 34 - C 36 65.8 20.6 62.8 15.8 5.2 -- -- -- 46. BD ( 1) C 36 - C 38 104.7 68.6 -- -- -- 72.4 253.4 5.5 47. BD ( 2) C 36 - C 38 104.7 68.6 41.7 140.7 89.5 41.4 142.4 89.3 49. BD ( 1) C 38 - C 40 130.9 129.3 130.3 126.5 2.3 -- -- -- 50. BD ( 1) C 40 - C 51 100.1 66.1 101.7 67.3 2.0 -- -- -- 51. BD ( 1) C 41 - H 42 153.8 109.5 154.5 111.8 1.2 -- -- -- 53. BD ( 1) C 41 - C 47 98.9 269.9 98.2 270.8 1.2 80.1 88.5 1.7 62. BD ( 1) C 51 - C 57 32.6 79.5 -- -- -- 146.3 260.0 1.2 69. BD ( 1) P 61 - C 62 117.5 197.6 114.7 197.9 2.8 61.8 16.4 1.3 70. BD ( 1) P 61 - C 91 31.1 119.0 27.7 117.1 3.6 145.9 302.7 3.5 71. BD ( 1) C 62 - C 63 105.8 132.1 105.3 129.9 2.2 73.2 314.8 2.8 72. BD ( 1) C 62 - C 70 100.8 257.4 99.8 260.1 2.8 78.1 74.1 3.5 73. BD ( 2) C 62 - C 70 100.8 257.4 152.0 9.2 90.3 151.9 9.3 89.6 74. BD ( 1) C 63 - C 64 116.2 196.8 116.4 195.5 1.2 63.9 19.7 2.6 75. BD ( 2) C 63 - C 64 116.2 196.8 153.1 7.3 90.4 153.3 9.1 89.7 76. BD ( 1) C 63 - C 71 80.8 79.9 80.6 78.9 1.0 -- -- -- 78. BD ( 1) C 64 - C 66 101.1 257.4 103.0 252.1 5.5 -- -- -- 80. BD ( 1) C 66 - C 68 75.0 312.5 -- -- -- 107.3 137.4 5.3 81. BD ( 2) C 66 - C 68 75.0 312.5 26.9 191.1 89.8 152.7 10.5 90.3 83. BD ( 1) C 68 - C 70 62.5 14.3 62.9 11.6 2.4 -- -- -- 84. BD ( 1) C 70 - C 81 75.6 307.7 74.6 309.2 1.8 -- -- -- 85. BD ( 1) C 71 - H 72 73.1 5.2 73.1 6.7 1.5 -- -- -- 87. BD ( 1) C 71 - C 77 146.3 100.0 -- -- -- 34.6 278.5 1.2 94. BD ( 1) C 81 - H 82 54.7 25.8 54.4 24.1 1.4 -- -- -- 95. BD ( 1) C 81 - C 83 58.0 235.8 -- -- -- 122.3 57.2 1.2 103. BD ( 1) C 91 - C 92 78.1 69.9 80.1 67.6 3.1 104.6 252.7 3.8 104. BD ( 2) C 91 - C 92 78.1 69.9 59.1 331.9 90.6 57.0 332.1 90.1 105. BD ( 1) C 91 - C 99 51.9 213.8 53.9 216.1 2.7 130.6 30.9 3.3 106. BD ( 1) C 92 - C 93 37.0 127.6 36.1 125.9 1.4 142.8 311.3 2.2 107. BD ( 1) C 92 - C 100 122.9 36.1 125.1 34.8 2.5 -- -- -- 109. BD ( 1) C 93 - C 95 53.4 211.5 49.9 206.5 5.2 -- -- -- 110. BD ( 2) C 93 - C 95 53.4 211.5 54.8 332.7 89.7 55.1 333.3 89.7 112. BD ( 1) C 95 - C 97 101.1 251.6 -- -- -- 74.8 75.2 5.4 114. BD ( 1) C 97 - C 99 141.6 304.0 140.2 301.1 2.3 -- -- -- 115. BD ( 2) C 97 - C 99 141.6 304.0 124.3 154.9 89.9 56.9 335.5 90.8 116. BD ( 1) C 99 - C 110 96.8 249.8 98.3 250.9 1.9 -- -- -- 117. BD ( 1) C 100 - H 101 138.0 297.7 138.7 298.9 1.1 -- -- -- 118. BD ( 1) C 100 - C 102 113.8 114.9 115.0 115.2 1.2 66.0 293.8 1.0 126. BD ( 1) C 110 - H 111 136.3 320.9 136.2 319.1 1.3 -- -- -- 128. BD ( 1) C 110 - C 116 34.4 282.4 -- -- -- 144.7 101.4 1.1 194. LP*( 2)Sn 1 -- -- 68.6 148.9 -- -- -- -- 195. LP ( 1) P 2 -- -- 68.9 115.4 -- -- -- -- 196. LP ( 1) P 61 -- -- 118.4 1.3 -- -- -- -- 1450. BD*( 1)Sn 1 - P 61 59.7 159.6 59.1 255.7 79.6 62.9 278.5 81.9 1455. BD*( 2) C 3 - C 11 112.9 298.8 137.2 182.4 89.6 138.1 179.9 89.6 1457. BD*( 2) C 4 - C 5 132.1 6.6 42.2 4.8 89.9 41.6 4.5 89.4 1463. BD*( 2) C 7 - C 9 72.9 252.2 138.9 183.8 89.5 139.2 182.0 89.3 1487. BD*( 2) C 32 - C 40 64.1 21.8 43.3 141.9 89.5 42.5 144.7 89.5 1489. BD*( 2) C 33 - C 34 47.7 312.1 42.6 139.9 90.0 42.4 140.1 90.2 1495. BD*( 2) C 36 - C 38 104.7 68.6 41.7 140.7 89.5 41.4 142.4 89.3 1518. BD*( 1) P 61 - C 91 31.1 119.0 27.7 117.1 3.6 145.9 302.7 3.5 1521. BD*( 2) C 62 - C 70 100.8 257.4 152.0 9.2 90.3 151.9 9.3 89.6 1523. BD*( 2) C 63 - C 64 116.2 196.8 153.1 7.3 90.4 153.3 9.1 89.7 1529. BD*( 2) C 66 - C 68 75.0 312.5 26.9 191.1 89.8 152.7 10.5 90.3 1552. BD*( 2) C 91 - C 92 78.1 69.9 59.1 331.9 90.6 57.0 332.1 90.1 1558. BD*( 2) C 93 - C 95 53.4 211.5 54.8 332.7 89.7 55.1 333.3 89.7 1563. BD*( 2) C 97 - C 99 141.6 304.0 124.3 154.9 89.9 56.9 335.5 90.8 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)Sn 1 - P 2 /194. LP*( 2)Sn 1 1.69 0.31 0.022 1. BD ( 1)Sn 1 - P 2 /226. RY*( 4) C 3 0.81 1.40 0.031 1. BD ( 1)Sn 1 - P 2 /525. RY*( 2) C 32 0.61 1.56 0.028 1. BD ( 1)Sn 1 - P 2 /754. RY*( 1) H 52 0.93 1.08 0.029 1. BD ( 1)Sn 1 - P 2 /825. RY*( 1) P 61 0.51 1.68 0.027 1. BD ( 1)Sn 1 - P 2 /828. RY*( 4) P 61 0.95 0.99 0.028 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) P 2 - C 32 0.75 0.47 0.017 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 3 - C 4 1.79 0.80 0.035 1. BD ( 1)Sn 1 - P 2 /***. BD*( 2) C 3 - C 11 3.89 0.31 0.033 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 32 - C 33 0.53 0.80 0.019 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 32 - C 40 2.80 0.80 0.043 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) C 41 - H 42 1.67 0.66 0.030 1. BD ( 1)Sn 1 - P 2 /***. BD*( 1) P 61 - C 62 3.48 0.48 0.037 2. BD ( 1)Sn 1 - P 61 /194. LP*( 2)Sn 1 1.47 0.20 0.016 2. BD ( 1)Sn 1 - P 61 /988. RY*( 1) H 72 1.41 0.91 0.033 2. BD ( 1)Sn 1 - P 61 /***. RY*( 1) H 82 0.63 0.97 0.023 2. BD ( 1)Sn 1 - P 61 /***. RY*( 1) H 101 0.53 0.91 0.020 2. BD ( 1)Sn 1 - P 61 /***. RY*( 1) H 111 0.88 1.07 0.028 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) P 2 - C 32 0.80 0.35 0.015 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 41 - H 42 2.35 0.55 0.033 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 62 - C 63 3.47 0.68 0.044 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 62 - C 70 2.63 0.68 0.039 2. BD ( 1)Sn 1 - P 61 /***. BD*( 2) C 62 - C 70 1.79 0.18 0.017 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 71 - H 72 1.69 0.57 0.029 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 81 - H 82 2.41 0.57 0.034 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 91 - C 92 2.22 0.68 0.036 2. BD ( 1)Sn 1 - P 61 /***. BD*( 2) C 91 - C 92 4.34 0.18 0.027 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 91 - C 99 1.43 0.67 0.028 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 100 - H 101 1.04 0.58 0.023 2. BD ( 1)Sn 1 - P 61 /***. BD*( 1) C 110 - H 111 0.70 0.58 0.019 3. BD ( 1) P 2 - C 3 /241. RY*( 1) C 4 2.77 1.86 0.065 3. BD ( 1) P 2 - C 3 /328. RY*( 1) C 11 2.57 1.81 0.062 3. BD ( 1) P 2 - C 3 /526. RY*( 3) C 32 0.68 1.65 0.030 3. BD ( 1) P 2 - C 3 /***. BD*( 1)Sn 1 - P 61 0.53 0.42 0.013 3. BD ( 1) P 2 - C 3 /***. BD*( 1) P 2 - C 32 0.78 0.65 0.020 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 3 - C 4 0.94 0.98 0.027 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 3 - C 11 1.62 0.99 0.036 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 4 - C 5 4.75 1.00 0.062 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 9 - C 11 4.14 0.99 0.058 3. BD ( 1) P 2 - C 3 /***. BD*( 1) C 32 - C 33 1.26 0.99 0.032 3. BD ( 1) P 2 - C 3 /***. BD*( 2) C 32 - C 40 1.04 0.49 0.022 4. BD ( 1) P 2 - C 32 /223. RY*( 1) C 3 0.83 1.78 0.035 4. BD ( 1) P 2 - C 32 /225. RY*( 3) C 3 0.70 1.86 0.033 4. BD ( 1) P 2 - C 32 /542. RY*( 1) C 33 2.43 1.91 0.061 4. BD ( 1) P 2 - C 32 /629. RY*( 1) C 40 2.36 1.83 0.059 4. BD ( 1) P 2 - C 32 /***. BD*( 1) P 2 - C 3 0.56 0.65 0.017 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 3 - C 4 1.42 0.99 0.034 4. BD ( 1) P 2 - C 32 /***. BD*( 2) C 3 - C 11 0.73 0.50 0.019 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 32 - C 33 1.44 1.00 0.034 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 32 - C 40 1.04 0.99 0.029 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 33 - C 34 4.07 1.00 0.057 4. BD ( 1) P 2 - C 32 /***. BD*( 1) C 38 - C 40 4.45 1.01 0.060 5. BD ( 1) C 3 - C 4 /259. RY*( 1) C 5 0.61 2.05 0.032 5. BD ( 1) C 3 - C 4 /264. RY*( 6) C 5 0.67 2.75 0.039 5. BD ( 1) C 3 - C 4 /328. RY*( 1) C 11 1.71 1.95 0.052 5. BD ( 1) C 3 - C 4 /329. RY*( 2) C 11 0.58 1.80 0.029 5. BD ( 1) C 3 - C 4 /330. RY*( 3) C 11 0.59 1.46 0.026 5. BD ( 1) C 3 - C 4 /346. RY*( 1) C 12 0.85 1.59 0.033 5. BD ( 1) C 3 - C 4 /***. BD*( 1) P 2 - C 3 1.21 0.78 0.028 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 3 - C 11 3.46 1.12 0.056 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 4 - C 5 3.86 1.13 0.059 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 4 - C 12 2.75 0.99 0.046 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 5 - H 6 2.18 1.01 0.042 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 11 - C 22 4.10 0.99 0.057 5. BD ( 1) C 3 - C 4 /***. BD*( 1) C 12 - C 18 1.13 0.94 0.029 6. BD ( 1) C 3 - C 11 /241. RY*( 1) C 4 1.65 2.00 0.052 6. BD ( 1) C 3 - C 11 /243. RY*( 3) C 4 0.68 1.70 0.031 6. BD ( 1) C 3 - C 11 /305. RY*( 1) C 9 0.52 2.05 0.029 6. BD ( 1) C 3 - C 11 /435. RY*( 1) C 22 0.68 1.60 0.030 6. BD ( 1) C 3 - C 11 /***. BD*( 1) P 2 - C 3 1.42 0.78 0.030 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 3 - C 4 3.59 1.13 0.057 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 4 - C 12 3.72 0.99 0.054 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 9 - H 10 2.08 1.01 0.041 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 9 - C 11 3.93 1.13 0.060 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 11 - C 22 2.90 0.99 0.048 6. BD ( 1) C 3 - C 11 /***. BD*( 1) C 22 - C 28 0.60 0.94 0.021 7. BD ( 2) C 3 - C 11 /194. LP*( 2)Sn 1 0.71 0.23 0.012 7. BD ( 2) C 3 - C 11 /201. RY*( 1) P 2 0.89 0.97 0.029 7. BD ( 2) C 3 - C 11 /242. RY*( 2) C 4 0.70 1.08 0.027 7. BD ( 2) C 3 - C 11 /307. RY*( 3) C 9 1.22 0.78 0.030 7. BD ( 2) C 3 - C 11 /***. BD*( 1) P 2 - C 32 1.03 0.39 0.019 7. BD ( 2) C 3 - C 11 /***. BD*( 2) C 4 - C 5 16.25 0.24 0.056 7. BD ( 2) C 3 - C 11 /***. BD*( 2) C 7 - C 9 13.40 0.23 0.050 7. BD ( 2) C 3 - C 11 /***. BD*( 1) C 22 - C 24 2.42 0.55 0.036 7. BD ( 2) C 3 - C 11 /***. BD*( 1) C 22 - C 28 1.90 0.54 0.031 8. BD ( 1) C 4 - C 5 /223. RY*( 1) C 3 0.67 1.91 0.032 8. BD ( 1) C 4 - C 5 /224. RY*( 2) C 3 0.60 1.68 0.029 8. BD ( 1) C 4 - C 5 /274. RY*( 16) C 5 0.56 18.85 0.092 8. BD ( 1) C 4 - C 5 /282. RY*( 1) C 7 0.76 2.09 0.036 8. BD ( 1) C 4 - C 5 /283. RY*( 2) C 7 1.35 2.14 0.048 8. BD ( 1) C 4 - C 5 /346. RY*( 1) C 12 1.31 1.59 0.041 8. BD ( 1) C 4 - C 5 /***. BD*( 1) P 2 - C 3 4.67 0.78 0.054 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 3 - C 4 4.21 1.12 0.061 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 4 - C 12 2.03 0.99 0.040 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 5 - H 6 1.28 1.01 0.032 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 5 - C 7 3.25 1.14 0.055 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 7 - H 8 2.13 1.01 0.042 8. BD ( 1) C 4 - C 5 /***. BD*( 1) C 12 - H 13 0.81 1.01 0.026 9. BD ( 2) C 4 - C 5 /284. RY*( 3) C 7 1.12 0.76 0.029 9. BD ( 2) C 4 - C 5 /***. BD*( 2) C 3 - C 11 12.43 0.23 0.048 9. BD ( 2) C 4 - C 5 /***. BD*( 2) C 7 - C 9 16.21 0.23 0.055 9. BD ( 2) C 4 - C 5 /***. BD*( 1) C 12 - H 13 0.81 0.61 0.022 9. BD ( 2) C 4 - C 5 /***. BD*( 1) C 12 - C 14 2.73 0.54 0.037 9. BD ( 2) C 4 - C 5 /***. BD*( 1) C 12 - C 18 0.62 0.55 0.018 10. BD ( 1) C 4 - C 12 /223. RY*( 1) C 3 1.33 1.84 0.044 10. BD ( 1) C 4 - C 12 /259. RY*( 1) C 5 1.51 1.98 0.049 10. BD ( 1) C 4 - C 12 /370. RY*( 2) C 14 0.95 1.40 0.033 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 3 - C 4 2.84 1.05 0.049 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 3 - C 11 3.02 1.05 0.050 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 4 - C 5 1.97 1.06 0.041 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 5 - C 7 2.59 1.07 0.047 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 12 - H 13 0.83 0.94 0.025 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 12 - C 14 0.97 0.87 0.026 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 12 - C 18 0.94 0.87 0.026 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 14 - H 16 1.36 0.91 0.032 10. BD ( 1) C 4 - C 12 /***. BD*( 1) C 18 - H 20 0.92 0.90 0.026 11. BD ( 1) C 5 - H 6 /241. RY*( 1) C 4 1.67 1.83 0.050 11. BD ( 1) C 5 - H 6 /282. RY*( 1) C 7 1.46 1.93 0.048 11. BD ( 1) C 5 - H 6 /***. BD*( 1) C 3 - C 4 4.84 0.96 0.061 11. BD ( 1) C 5 - H 6 /***. BD*( 1) C 4 - C 5 0.90 0.97 0.026 11. BD ( 1) C 5 - H 6 /***. BD*( 1) C 7 - H 8 0.58 0.84 0.020 11. BD ( 1) C 5 - H 6 /***. BD*( 1) C 7 - C 9 3.58 0.98 0.053 12. BD ( 1) C 5 - C 7 /241. RY*( 1) C 4 0.84 2.00 0.037 12. BD ( 1) C 5 - C 7 /242. RY*( 2) C 4 0.53 1.48 0.025 12. BD ( 1) C 5 - C 7 /243. RY*( 3) C 4 1.14 1.71 0.040 12. BD ( 1) C 5 - C 7 /305. RY*( 1) C 9 0.66 2.06 0.033 12. BD ( 1) C 5 - C 7 /306. RY*( 2) C 9 1.40 1.99 0.047 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 4 - C 5 3.73 1.14 0.058 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 4 - C 12 3.42 0.99 0.052 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 5 - H 6 1.01 1.02 0.029 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 7 - H 8 0.97 1.01 0.028 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 7 - C 9 2.80 1.15 0.051 12. BD ( 1) C 5 - C 7 /***. BD*( 1) C 9 - H 10 2.60 1.02 0.046 13. BD ( 1) C 7 - H 8 /259. RY*( 1) C 5 1.44 1.89 0.047 13. BD ( 1) C 7 - H 8 /266. RY*( 8) C 5 0.60 3.40 0.041 13. BD ( 1) C 7 - H 8 /305. RY*( 1) C 9 1.40 1.89 0.046 13. BD ( 1) C 7 - H 8 /***. BD*( 1) C 4 - C 5 4.04 0.97 0.056 13. BD ( 1) C 7 - H 8 /***. BD*( 1) C 5 - H 6 0.60 0.85 0.020 13. BD ( 1) C 7 - H 8 /***. BD*( 1) C 9 - H 10 0.58 0.85 0.020 13. BD ( 1) C 7 - H 8 /***. BD*( 1) C 9 - C 11 4.09 0.97 0.056 14. BD ( 1) C 7 - C 9 /259. RY*( 1) C 5 0.62 2.06 0.032 14. BD ( 1) C 7 - C 9 /260. RY*( 2) C 5 1.42 1.91 0.047 14. BD ( 1) C 7 - C 9 /328. RY*( 1) C 11 0.85 1.96 0.037 14. BD ( 1) C 7 - C 9 /329. RY*( 2) C 11 1.60 1.81 0.048 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 5 - H 6 2.49 1.02 0.045 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 5 - C 7 2.76 1.15 0.050 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 7 - H 8 1.00 1.02 0.029 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 9 - H 10 1.04 1.02 0.029 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 9 - C 11 3.66 1.14 0.058 14. BD ( 1) C 7 - C 9 /***. BD*( 1) C 11 - C 22 3.14 1.00 0.050 15. BD ( 2) C 7 - C 9 /261. RY*( 3) C 5 0.66 0.98 0.025 15. BD ( 2) C 7 - C 9 /***. BD*( 2) C 3 - C 11 16.86 0.23 0.056 15. BD ( 2) C 7 - C 9 /***. BD*( 2) C 4 - C 5 14.05 0.24 0.052 16. BD ( 1) C 9 - H 10 /282. RY*( 1) C 7 1.43 1.93 0.047 16. BD ( 1) C 9 - H 10 /328. RY*( 1) C 11 1.58 1.79 0.048 16. BD ( 1) C 9 - H 10 /***. BD*( 1) C 3 - C 11 4.79 0.96 0.061 16. BD ( 1) C 9 - H 10 /***. BD*( 1) C 5 - C 7 3.58 0.98 0.053 16. BD ( 1) C 9 - H 10 /***. BD*( 1) C 7 - H 8 0.58 0.84 0.020 16. BD ( 1) C 9 - H 10 /***. BD*( 1) C 9 - C 11 0.83 0.97 0.025 17. BD ( 1) C 9 - C 11 /223. RY*( 1) C 3 1.11 1.91 0.041 17. BD ( 1) C 9 - C 11 /282. RY*( 1) C 7 0.79 2.09 0.037 17. BD ( 1) C 9 - C 11 /283. RY*( 2) C 7 1.49 2.14 0.051 17. BD ( 1) C 9 - C 11 /320. RY*( 16) C 9 0.63 18.02 0.096 17. BD ( 1) C 9 - C 11 /435. RY*( 1) C 22 1.59 1.59 0.045 17. BD ( 1) C 9 - C 11 /***. BD*( 1) P 2 - C 3 5.04 0.78 0.056 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 3 - C 11 4.25 1.12 0.062 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 7 - H 8 2.18 1.00 0.042 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 7 - C 9 3.23 1.14 0.054 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 9 - H 10 1.15 1.01 0.031 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 11 - C 22 1.91 0.99 0.039 17. BD ( 1) C 9 - C 11 /***. BD*( 1) C 22 - H 23 1.10 1.02 0.030 18. BD ( 1) C 11 - C 22 /223. RY*( 1) C 3 1.59 1.84 0.049 18. BD ( 1) C 11 - C 22 /305. RY*( 1) C 9 1.42 1.98 0.048 18. BD ( 1) C 11 - C 22 /459. RY*( 2) C 24 0.61 1.34 0.026 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 3 - C 4 2.80 1.05 0.048 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 3 - C 11 3.08 1.05 0.051 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 7 - C 9 2.77 1.07 0.049 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 9 - C 11 1.93 1.06 0.040 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - H 23 0.90 0.95 0.026 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - C 24 0.98 0.87 0.026 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 22 - C 28 0.91 0.87 0.025 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 24 - H 26 1.20 0.91 0.030 18. BD ( 1) C 11 - C 22 /***. BD*( 1) C 28 - H 30 1.11 0.90 0.028 19. BD ( 1) C 12 - H 13 /243. RY*( 3) C 4 0.61 1.51 0.027 19. BD ( 1) C 12 - H 13 /***. BD*( 1) P 2 - C 3 0.60 0.59 0.017 19. BD ( 1) C 12 - H 13 /***. BD*( 1) C 4 - C 5 3.52 0.94 0.052 19. BD ( 1) C 12 - H 13 /***. BD*( 2) C 4 - C 5 0.90 0.44 0.019 19. BD ( 1) C 12 - H 13 /***. BD*( 1) C 14 - H 15 2.47 0.78 0.040 19. BD ( 1) C 12 - H 13 /***. BD*( 1) C 18 - H 21 2.59 0.78 0.040 20. BD ( 1) C 12 - C 14 /242. RY*( 2) C 4 0.81 1.39 0.030 20. BD ( 1) C 12 - C 14 /243. RY*( 3) C 4 0.56 1.62 0.027 20. BD ( 1) C 12 - C 14 /402. RY*( 1) C 18 0.97 1.24 0.031 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 3 - C 4 0.56 1.04 0.022 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 4 - C 5 0.52 1.05 0.021 20. BD ( 1) C 12 - C 14 /***. BD*( 2) C 4 - C 5 2.85 0.55 0.038 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 4 - C 12 1.30 0.90 0.031 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 12 - H 13 0.81 0.93 0.024 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 12 - C 18 0.65 0.86 0.021 20. BD ( 1) C 12 - C 14 /***. BD*( 1) C 18 - H 19 1.59 0.90 0.034 21. BD ( 1) C 12 - C 18 /242. RY*( 2) C 4 1.01 1.40 0.034 21. BD ( 1) C 12 - C 18 /364. RY*( 1) H 13 0.54 1.35 0.024 21. BD ( 1) C 12 - C 18 /369. RY*( 1) C 14 1.09 1.28 0.033 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 3 - C 4 2.68 1.05 0.047 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 4 - C 12 1.36 0.91 0.031 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 12 - H 13 0.77 0.93 0.024 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 12 - C 14 0.75 0.86 0.023 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 14 - H 17 1.57 0.91 0.034 21. BD ( 1) C 12 - C 18 /***. BD*( 1) C 18 - H 20 0.50 0.90 0.019 22. BD ( 1) C 14 - H 15 /346. RY*( 1) C 12 0.57 1.42 0.025 22. BD ( 1) C 14 - H 15 /***. BD*( 1) C 12 - H 13 2.52 0.83 0.041 23. BD ( 1) C 14 - H 16 /347. RY*( 2) C 12 0.54 1.45 0.025 23. BD ( 1) C 14 - H 16 /***. BD*( 1) C 4 - C 12 2.95 0.81 0.044 24. BD ( 1) C 14 - H 17 /***. BD*( 1)Sn 1 - P 61 0.83 0.39 0.016 24. BD ( 1) C 14 - H 17 /***. BD*( 1) C 12 - C 18 2.95 0.77 0.043 25. BD ( 1) C 18 - H 19 /346. RY*( 1) C 12 0.71 1.42 0.028 25. BD ( 1) C 18 - H 19 /348. RY*( 3) C 12 0.66 1.53 0.028 25. BD ( 1) C 18 - H 19 /***. BD*( 1) C 12 - C 14 3.26 0.76 0.045 26. BD ( 1) C 18 - H 20 /***. BD*( 1) C 4 - C 12 3.79 0.81 0.050 27. BD ( 1) C 18 - H 21 /347. RY*( 2) C 12 1.35 1.45 0.040 27. BD ( 1) C 18 - H 21 /***. BD*( 1) C 12 - H 13 2.31 0.84 0.039 28. BD ( 1) C 22 - H 23 /***. BD*( 1) C 9 - C 11 3.83 0.94 0.054 28. BD ( 1) C 22 - H 23 /***. BD*( 1) C 11 - C 22 0.52 0.80 0.018 28. BD ( 1) C 22 - H 23 /***. BD*( 1) C 24 - H 25 2.33 0.79 0.039 28. BD ( 1) C 22 - H 23 /***. BD*( 1) C 28 - H 31 2.42 0.79 0.039 29. BD ( 1) C 22 - C 24 /330. RY*( 3) C 11 1.28 1.37 0.038 29. BD ( 1) C 22 - C 24 /453. RY*( 1) H 23 0.65 1.30 0.026 29. BD ( 1) C 22 - C 24 /491. RY*( 1) C 28 0.90 1.25 0.030 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 3 - C 11 1.53 1.04 0.036 29. BD ( 1) C 22 - C 24 /***. BD*( 2) C 3 - C 11 2.16 0.54 0.034 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 11 - C 22 1.30 0.90 0.031 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 22 - H 23 1.00 0.94 0.027 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 22 - C 28 0.73 0.85 0.022 29. BD ( 1) C 22 - C 24 /***. BD*( 1) C 28 - H 29 1.56 0.90 0.034 30. BD ( 1) C 22 - C 28 /329. RY*( 2) C 11 0.87 1.72 0.035 30. BD ( 1) C 22 - C 28 /453. RY*( 1) H 23 0.66 1.31 0.026 30. BD ( 1) C 22 - C 28 /458. RY*( 1) C 24 0.99 1.25 0.032 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 3 - C 11 2.07 1.04 0.042 30. BD ( 1) C 22 - C 28 /***. BD*( 2) C 3 - C 11 1.90 0.54 0.032 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 11 - C 22 1.27 0.90 0.030 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 22 - H 23 0.83 0.94 0.025 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 22 - C 24 0.71 0.86 0.022 30. BD ( 1) C 22 - C 28 /***. BD*( 1) C 24 - H 27 1.50 0.92 0.033 31. BD ( 1) C 24 - H 25 /***. BD*( 1) C 22 - H 23 2.61 0.84 0.042 32. BD ( 1) C 24 - H 26 /436. RY*( 2) C 22 0.66 1.46 0.028 32. BD ( 1) C 24 - H 26 /***. BD*( 1) C 11 - C 22 3.31 0.80 0.046 33. BD ( 1) C 24 - H 27 /435. RY*( 1) C 22 0.60 1.41 0.026 33. BD ( 1) C 24 - H 27 /***. BD*( 1) C 22 - C 28 3.23 0.76 0.044 34. BD ( 1) C 28 - H 29 /194. LP*( 2)Sn 1 0.50 0.45 0.015 34. BD ( 1) C 28 - H 29 /435. RY*( 1) C 22 0.80 1.42 0.030 34. BD ( 1) C 28 - H 29 /***. BD*( 1) C 22 - C 24 3.06 0.77 0.043 35. BD ( 1) C 28 - H 30 /***. BD*( 1) C 11 - C 22 3.35 0.81 0.047 36. BD ( 1) C 28 - H 31 /436. RY*( 2) C 22 0.81 1.47 0.031 36. BD ( 1) C 28 - H 31 /***. BD*( 1) C 22 - H 23 2.40 0.85 0.040 37. BD ( 1) C 32 - C 33 /558. RY*( 17) C 33 0.56 21.05 0.098 37. BD ( 1) C 32 - C 33 /560. RY*( 1) C 34 0.54 2.05 0.030 37. BD ( 1) C 32 - C 33 /565. RY*( 6) C 34 0.66 2.71 0.038 37. BD ( 1) C 32 - C 33 /629. RY*( 1) C 40 1.77 1.96 0.053 37. BD ( 1) C 32 - C 33 /631. RY*( 3) C 40 0.70 1.61 0.030 37. BD ( 1) C 32 - C 33 /647. RY*( 1) C 41 0.81 1.61 0.033 37. BD ( 1) C 32 - C 33 /***. BD*( 1) P 2 - C 32 1.25 0.79 0.028 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 32 - C 40 3.72 1.12 0.058 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 33 - C 34 3.90 1.14 0.059 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 33 - C 41 2.91 0.99 0.048 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 34 - H 35 2.08 1.02 0.041 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 40 - C 51 3.92 0.99 0.056 37. BD ( 1) C 32 - C 33 /***. BD*( 1) C 41 - C 47 1.08 0.94 0.029 38. BD ( 1) C 32 - C 40 /542. RY*( 1) C 33 1.64 2.03 0.052 38. BD ( 1) C 32 - C 40 /544. RY*( 3) C 33 0.82 1.89 0.035 38. BD ( 1) C 32 - C 40 /736. RY*( 1) C 51 0.65 1.57 0.029 38. BD ( 1) C 32 - C 40 /***. BD*( 1)Sn 1 - P 2 0.73 0.73 0.021 38. BD ( 1) C 32 - C 40 /***. BD*( 1) P 2 - C 32 1.37 0.79 0.030 38. BD ( 1) C 32 - C 40 /***. BD*( 1) C 32 - C 33 3.62 1.13 0.057 38. BD ( 1) C 32 - C 40 /***. BD*( 1) C 33 - C 41 4.04 0.99 0.056 38. BD ( 1) C 32 - C 40 /***. BD*( 1) C 38 - H 39 2.08 1.01 0.041 38. BD ( 1) C 32 - C 40 /***. BD*( 1) C 38 - C 40 3.70 1.13 0.058 38. BD ( 1) C 32 - C 40 /***. BD*( 1) C 40 - C 51 2.75 0.99 0.047 38. BD ( 1) C 32 - C 40 /***. BD*( 1) C 51 - C 57 0.57 0.94 0.021 39. BD ( 2) C 32 - C 40 /202. RY*( 2) P 2 0.53 1.02 0.023 39. BD ( 2) C 32 - C 40 /543. RY*( 2) C 33 0.97 1.00 0.031 39. BD ( 2) C 32 - C 40 /608. RY*( 3) C 38 1.20 0.77 0.030 39. BD ( 2) C 32 - C 40 /***. BD*( 1) P 2 - C 3 1.86 0.38 0.026 39. BD ( 2) C 32 - C 40 /***. BD*( 2) C 33 - C 34 16.58 0.23 0.056 39. BD ( 2) C 32 - C 40 /***. BD*( 2) C 36 - C 38 13.80 0.23 0.050 39. BD ( 2) C 32 - C 40 /***. BD*( 1) C 51 - C 53 2.36 0.55 0.035 39. BD ( 2) C 32 - C 40 /***. BD*( 1) C 51 - C 57 1.89 0.55 0.031 40. BD ( 1) C 33 - C 34 /524. RY*( 1) C 32 0.94 1.97 0.039 40. BD ( 1) C 33 - C 34 /525. RY*( 2) C 32 0.60 1.88 0.030 40. BD ( 1) C 33 - C 34 /576. RY*( 17) C 34 0.58 17.37 0.091 40. BD ( 1) C 33 - C 34 /583. RY*( 1) C 36 0.73 2.09 0.035 40. BD ( 1) C 33 - C 34 /584. RY*( 2) C 36 1.43 2.14 0.050 40. BD ( 1) C 33 - C 34 /647. RY*( 1) C 41 1.41 1.61 0.043 40. BD ( 1) C 33 - C 34 /***. BD*( 1) P 2 - C 32 5.22 0.79 0.058 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 32 - C 33 4.34 1.13 0.062 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 33 - C 41 2.06 0.99 0.040 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 34 - H 35 1.21 1.01 0.031 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 34 - C 36 3.22 1.14 0.054 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 36 - H 37 2.14 1.01 0.042 40. BD ( 1) C 33 - C 34 /***. BD*( 1) C 41 - H 42 1.07 0.99 0.029 41. BD ( 2) C 33 - C 34 /585. RY*( 3) C 36 1.12 0.74 0.028 41. BD ( 2) C 33 - C 34 /***. BD*( 2) C 32 - C 40 12.63 0.23 0.049 41. BD ( 2) C 33 - C 34 /***. BD*( 2) C 36 - C 38 15.89 0.23 0.054 41. BD ( 2) C 33 - C 34 /***. BD*( 1) C 41 - H 42 0.78 0.59 0.021 41. BD ( 2) C 33 - C 34 /***. BD*( 1) C 41 - C 43 2.78 0.55 0.038 41. BD ( 2) C 33 - C 34 /***. BD*( 1) C 41 - C 47 0.82 0.54 0.020 42. BD ( 1) C 33 - C 41 /524. RY*( 1) C 32 1.53 1.90 0.048 42. BD ( 1) C 33 - C 41 /560. RY*( 1) C 34 1.51 1.98 0.049 42. BD ( 1) C 33 - C 41 /671. RY*( 2) C 43 0.85 1.39 0.031 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 32 - C 33 2.92 1.06 0.050 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 32 - C 40 2.74 1.06 0.048 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 33 - C 34 2.02 1.07 0.042 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 34 - C 36 2.65 1.08 0.048 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 41 - H 42 1.04 0.92 0.028 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 41 - C 43 1.11 0.88 0.028 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 41 - C 47 0.95 0.87 0.026 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 43 - H 45 1.38 0.92 0.032 42. BD ( 1) C 33 - C 41 /***. BD*( 1) C 47 - H 49 0.88 0.91 0.025 43. BD ( 1) C 34 - H 35 /542. RY*( 1) C 33 1.70 1.87 0.051 43. BD ( 1) C 34 - H 35 /583. RY*( 1) C 36 1.47 1.93 0.048 43. BD ( 1) C 34 - H 35 /***. BD*( 1) C 32 - C 33 4.86 0.96 0.061 43. BD ( 1) C 34 - H 35 /***. BD*( 1) C 33 - C 34 0.84 0.97 0.025 43. BD ( 1) C 34 - H 35 /***. BD*( 1) C 36 - H 37 0.58 0.84 0.020 43. BD ( 1) C 34 - H 35 /***. BD*( 1) C 36 - C 38 3.56 0.98 0.053 44. BD ( 1) C 34 - C 36 /542. RY*( 1) C 33 0.76 2.04 0.035 44. BD ( 1) C 34 - C 36 /544. RY*( 3) C 33 1.42 1.90 0.047 44. BD ( 1) C 34 - C 36 /606. RY*( 1) C 38 0.68 2.05 0.033 44. BD ( 1) C 34 - C 36 /607. RY*( 2) C 38 1.38 1.99 0.047 44. BD ( 1) C 34 - C 36 /***. BD*( 1) C 33 - C 34 3.72 1.14 0.058 44. BD ( 1) C 34 - C 36 /***. BD*( 1) C 33 - C 41 3.26 1.00 0.051 44. BD ( 1) C 34 - C 36 /***. BD*( 1) C 34 - H 35 1.04 1.02 0.029 44. BD ( 1) C 34 - C 36 /***. BD*( 1) C 36 - H 37 0.99 1.02 0.028 44. BD ( 1) C 34 - C 36 /***. BD*( 1) C 36 - C 38 2.85 1.15 0.051 44. BD ( 1) C 34 - C 36 /***. BD*( 1) C 38 - H 39 2.64 1.02 0.046 45. BD ( 1) C 36 - H 37 /560. RY*( 1) C 34 1.43 1.88 0.047 45. BD ( 1) C 36 - H 37 /567. RY*( 8) C 34 0.64 3.45 0.042 45. BD ( 1) C 36 - H 37 /606. RY*( 1) C 38 1.39 1.88 0.046 45. BD ( 1) C 36 - H 37 /***. BD*( 1) C 33 - C 34 4.09 0.97 0.056 45. BD ( 1) C 36 - H 37 /***. BD*( 1) C 34 - H 35 0.59 0.85 0.020 45. BD ( 1) C 36 - H 37 /***. BD*( 1) C 38 - H 39 0.57 0.85 0.020 45. BD ( 1) C 36 - H 37 /***. BD*( 1) C 38 - C 40 4.07 0.97 0.056 46. BD ( 1) C 36 - C 38 /560. RY*( 1) C 34 0.63 2.05 0.032 46. BD ( 1) C 36 - C 38 /561. RY*( 2) C 34 1.37 1.89 0.046 46. BD ( 1) C 36 - C 38 /629. RY*( 1) C 40 0.92 1.97 0.038 46. BD ( 1) C 36 - C 38 /630. RY*( 2) C 40 1.18 1.66 0.040 46. BD ( 1) C 36 - C 38 /631. RY*( 3) C 40 0.58 1.62 0.027 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 34 - H 35 2.55 1.02 0.046 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 34 - C 36 2.80 1.15 0.051 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 36 - H 37 1.02 1.02 0.029 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 38 - H 39 1.05 1.02 0.029 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 38 - C 40 3.70 1.14 0.058 46. BD ( 1) C 36 - C 38 /***. BD*( 1) C 40 - C 51 3.13 1.00 0.050 47. BD ( 2) C 36 - C 38 /562. RY*( 3) C 34 0.58 1.03 0.024 47. BD ( 2) C 36 - C 38 /***. BD*( 2) C 32 - C 40 16.74 0.23 0.056 47. BD ( 2) C 36 - C 38 /***. BD*( 2) C 33 - C 34 14.46 0.24 0.052 48. BD ( 1) C 38 - H 39 /583. RY*( 1) C 36 1.44 1.93 0.047 48. BD ( 1) C 38 - H 39 /629. RY*( 1) C 40 1.58 1.79 0.048 48. BD ( 1) C 38 - H 39 /***. BD*( 1) C 32 - C 40 4.92 0.95 0.061 48. BD ( 1) C 38 - H 39 /***. BD*( 1) C 34 - C 36 3.55 0.98 0.053 48. BD ( 1) C 38 - H 39 /***. BD*( 1) C 36 - H 37 0.57 0.84 0.020 48. BD ( 1) C 38 - H 39 /***. BD*( 1) C 38 - C 40 0.86 0.97 0.026 49. BD ( 1) C 38 - C 40 /524. RY*( 1) C 32 0.87 1.97 0.037 49. BD ( 1) C 38 - C 40 /525. RY*( 2) C 32 0.55 1.88 0.029 49. BD ( 1) C 38 - C 40 /583. RY*( 1) C 36 0.81 2.09 0.037 49. BD ( 1) C 38 - C 40 /584. RY*( 2) C 36 1.49 2.14 0.051 49. BD ( 1) C 38 - C 40 /622. RY*( 17) C 38 0.61 18.65 0.096 49. BD ( 1) C 38 - C 40 /736. RY*( 1) C 51 1.61 1.57 0.045 49. BD ( 1) C 38 - C 40 /***. BD*( 1) P 2 - C 32 5.03 0.79 0.057 49. BD ( 1) C 38 - C 40 /***. BD*( 1) C 32 - C 40 4.10 1.12 0.060 49. BD ( 1) C 38 - C 40 /***. BD*( 1) C 36 - H 37 2.22 1.01 0.042 49. BD ( 1) C 38 - C 40 /***. BD*( 1) C 36 - C 38 3.26 1.14 0.055 49. BD ( 1) C 38 - C 40 /***. BD*( 1) C 38 - H 39 1.15 1.01 0.031 49. BD ( 1) C 38 - C 40 /***. BD*( 1) C 40 - C 51 1.90 0.98 0.039 49. BD ( 1) C 38 - C 40 /***. BD*( 1) C 51 - H 52 1.03 1.02 0.029 50. BD ( 1) C 40 - C 51 /524. RY*( 1) C 32 1.49 1.89 0.048 50. BD ( 1) C 40 - C 51 /606. RY*( 1) C 38 1.42 1.96 0.048 50. BD ( 1) C 40 - C 51 /760. RY*( 2) C 53 0.69 1.33 0.027 50. BD ( 1) C 40 - C 51 /793. RY*( 2) C 57 0.51 1.33 0.023 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 32 - C 33 2.90 1.05 0.049 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 32 - C 40 2.81 1.04 0.048 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 36 - C 38 2.85 1.07 0.049 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 38 - C 40 1.91 1.06 0.040 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 51 - H 52 0.76 0.95 0.024 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 51 - C 53 0.91 0.87 0.025 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 51 - C 57 0.89 0.87 0.025 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 53 - H 55 1.21 0.90 0.030 50. BD ( 1) C 40 - C 51 /***. BD*( 1) C 57 - H 59 1.10 0.90 0.028 51. BD ( 1) C 41 - H 42 /200. RY*( 4)Sn 1 0.82 11.79 0.089 51. BD ( 1) C 41 - H 42 /544. RY*( 3) C 33 0.78 1.72 0.033 51. BD ( 1) C 41 - H 42 /***. BD*( 1)Sn 1 - P 2 0.99 0.55 0.021 51. BD ( 1) C 41 - H 42 /***. BD*( 1)Sn 1 - P 61 4.10 0.38 0.036 51. BD ( 1) C 41 - H 42 /***. BD*( 1) P 2 - C 32 0.57 0.61 0.017 51. BD ( 1) C 41 - H 42 /***. BD*( 1) C 33 - C 34 3.52 0.95 0.052 51. BD ( 1) C 41 - H 42 /***. BD*( 2) C 33 - C 34 0.67 0.45 0.017 51. BD ( 1) C 41 - H 42 /***. BD*( 1) C 43 - H 44 2.30 0.79 0.039 51. BD ( 1) C 41 - H 42 /***. BD*( 1) C 47 - H 50 2.46 0.79 0.040 52. BD ( 1) C 41 - C 43 /543. RY*( 2) C 33 1.43 1.32 0.039 52. BD ( 1) C 41 - C 43 /703. RY*( 1) C 47 0.95 1.24 0.031 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 32 - C 33 0.67 1.05 0.024 52. BD ( 1) C 41 - C 43 /***. BD*( 2) C 33 - C 34 2.73 0.56 0.038 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 33 - C 41 1.48 0.91 0.033 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 41 - H 42 1.02 0.91 0.027 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 41 - C 47 0.70 0.86 0.022 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 43 - H 45 0.53 0.91 0.020 52. BD ( 1) C 41 - C 43 /***. BD*( 1) C 47 - H 48 1.52 0.90 0.033 53. BD ( 1) C 41 - C 47 /543. RY*( 2) C 33 0.67 1.33 0.027 53. BD ( 1) C 41 - C 47 /544. RY*( 3) C 33 0.66 1.82 0.031 53. BD ( 1) C 41 - C 47 /665. RY*( 1) H 42 0.60 1.16 0.024 53. BD ( 1) C 41 - C 47 /670. RY*( 1) C 43 1.01 1.33 0.033 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 32 - C 33 2.66 1.05 0.047 53. BD ( 1) C 41 - C 47 /***. BD*( 2) C 33 - C 34 0.53 0.56 0.017 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 33 - C 41 1.32 0.92 0.031 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 41 - H 42 0.92 0.91 0.026 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 41 - C 43 0.79 0.87 0.024 53. BD ( 1) C 41 - C 47 /***. BD*( 1) C 43 - H 46 1.57 0.92 0.034 54. BD ( 1) C 43 - H 44 /***. BD*( 1) C 41 - H 42 3.02 0.81 0.045 55. BD ( 1) C 43 - H 45 /***. BD*( 1) C 33 - C 41 3.03 0.82 0.045 56. BD ( 1) C 43 - H 46 /649. RY*( 3) C 41 0.51 1.55 0.025 56. BD ( 1) C 43 - H 46 /***. BD*( 1) C 41 - C 47 3.14 0.76 0.044 57. BD ( 1) C 47 - H 48 /647. RY*( 1) C 41 0.68 1.44 0.028 57. BD ( 1) C 47 - H 48 /649. RY*( 3) C 41 0.80 1.56 0.032 57. BD ( 1) C 47 - H 48 /***. BD*( 1) C 41 - C 43 3.30 0.78 0.045 58. BD ( 1) C 47 - H 49 /***. BD*( 1) C 33 - C 41 3.83 0.82 0.050 59. BD ( 1) C 47 - H 50 /648. RY*( 2) C 41 1.20 1.49 0.038 59. BD ( 1) C 47 - H 50 /***. BD*( 1) C 41 - H 42 2.50 0.82 0.041 60. BD ( 1) C 51 - H 52 /***. BD*( 1)Sn 1 - P 2 1.22 0.54 0.023 60. BD ( 1) C 51 - H 52 /***. BD*( 1) P 2 - C 32 0.52 0.60 0.016 60. BD ( 1) C 51 - H 52 /***. BD*( 1) C 38 - C 40 3.77 0.94 0.053 60. BD ( 1) C 51 - H 52 /***. BD*( 1) C 53 - H 54 2.38 0.78 0.039 60. BD ( 1) C 51 - H 52 /***. BD*( 1) C 57 - H 60 2.48 0.78 0.040 61. BD ( 1) C 51 - C 53 /631. RY*( 3) C 40 1.33 1.52 0.040 61. BD ( 1) C 51 - C 53 /792. RY*( 1) C 57 1.03 1.23 0.032 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 32 - C 40 1.53 1.03 0.035 61. BD ( 1) C 51 - C 53 /***. BD*( 2) C 32 - C 40 2.15 0.54 0.034 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 40 - C 51 1.21 0.90 0.029 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 51 - H 52 0.82 0.94 0.025 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 51 - C 57 0.66 0.86 0.021 61. BD ( 1) C 51 - C 53 /***. BD*( 1) C 57 - H 58 1.51 0.90 0.033 62. BD ( 1) C 51 - C 57 /630. RY*( 2) C 40 1.13 1.56 0.038 62. BD ( 1) C 51 - C 57 /754. RY*( 1) H 52 0.86 1.31 0.030 62. BD ( 1) C 51 - C 57 /759. RY*( 1) C 53 1.00 1.26 0.032 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 32 - C 40 2.07 1.03 0.041 62. BD ( 1) C 51 - C 57 /***. BD*( 2) C 32 - C 40 1.88 0.54 0.031 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 40 - C 51 1.28 0.90 0.030 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 51 - H 52 0.80 0.94 0.024 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 51 - C 53 0.66 0.86 0.021 62. BD ( 1) C 51 - C 57 /***. BD*( 1) C 53 - H 56 1.51 0.92 0.033 63. BD ( 1) C 53 - H 54 /737. RY*( 2) C 51 0.54 1.49 0.025 63. BD ( 1) C 53 - H 54 /***. BD*( 1) C 51 - H 52 2.58 0.84 0.042 64. BD ( 1) C 53 - H 55 /737. RY*( 2) C 51 0.65 1.49 0.028 64. BD ( 1) C 53 - H 55 /***. BD*( 1) C 40 - C 51 3.30 0.80 0.046 65. BD ( 1) C 53 - H 56 /736. RY*( 1) C 51 0.67 1.39 0.027 65. BD ( 1) C 53 - H 56 /***. BD*( 1) C 51 - C 57 3.16 0.76 0.044 66. BD ( 1) C 57 - H 58 /736. RY*( 1) C 51 0.94 1.39 0.032 66. BD ( 1) C 57 - H 58 /***. BD*( 1) C 51 - C 53 3.20 0.77 0.044 67. BD ( 1) C 57 - H 59 /***. BD*( 1) C 40 - C 51 3.33 0.80 0.046 68. BD ( 1) C 57 - H 60 /737. RY*( 2) C 51 0.91 1.50 0.033 68. BD ( 1) C 57 - H 60 /***. BD*( 1) C 51 - H 52 2.21 0.85 0.039 69. BD ( 1) P 61 - C 62 /194. LP*( 2)Sn 1 3.46 0.53 0.042 69. BD ( 1) P 61 - C 62 /198. RY*( 2)Sn 1 0.55 1.11 0.022 69. BD ( 1) P 61 - C 62 /865. RY*( 1) C 63 2.17 1.86 0.057 69. BD ( 1) P 61 - C 62 /952. RY*( 1) C 70 2.06 1.89 0.056 69. BD ( 1) P 61 - C 62 /***. RY*( 2) C 91 1.32 1.61 0.042 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 62 - C 63 1.60 1.01 0.036 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 62 - C 70 1.64 1.01 0.036 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 63 - C 64 4.16 1.02 0.059 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 68 - C 70 3.95 1.02 0.057 69. BD ( 1) P 61 - C 62 /***. BD*( 1) C 91 - C 92 1.24 1.01 0.032 69. BD ( 1) P 61 - C 62 /***. BD*( 2) C 91 - C 92 0.98 0.52 0.022 70. BD ( 1) P 61 - C 91 /194. LP*( 2)Sn 1 1.89 0.54 0.031 70. BD ( 1) P 61 - C 91 /848. RY*( 2) C 62 0.99 1.53 0.035 70. BD ( 1) P 61 - C 91 /***. RY*( 1) C 92 1.99 1.89 0.055 70. BD ( 1) P 61 - C 91 /***. RY*( 1) C 99 1.81 1.84 0.052 70. BD ( 1) P 61 - C 91 /***. BD*( 1) P 61 - C 62 0.77 0.71 0.021 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 62 - C 70 1.00 1.02 0.029 70. BD ( 1) P 61 - C 91 /***. BD*( 2) C 62 - C 70 0.90 0.52 0.021 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 91 - C 92 1.29 1.01 0.032 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 91 - C 99 1.40 1.01 0.034 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 92 - C 93 3.81 1.03 0.056 70. BD ( 1) P 61 - C 91 /***. BD*( 1) C 97 - C 99 3.88 1.03 0.057 71. BD ( 1) C 62 - C 63 /883. RY*( 1) C 64 0.54 2.05 0.030 71. BD ( 1) C 62 - C 63 /952. RY*( 1) C 70 1.34 2.00 0.047 71. BD ( 1) C 62 - C 63 /953. RY*( 2) C 70 0.83 1.84 0.035 71. BD ( 1) C 62 - C 63 /970. RY*( 1) C 71 0.70 1.59 0.030 71. BD ( 1) C 62 - C 63 /***. BD*( 1) P 61 - C 62 1.88 0.81 0.035 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 62 - C 70 3.82 1.12 0.058 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 63 - C 64 3.73 1.14 0.058 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 63 - C 71 2.73 1.00 0.047 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 64 - H 65 2.13 1.01 0.042 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 70 - C 81 3.97 0.98 0.056 71. BD ( 1) C 62 - C 63 /***. BD*( 1) C 71 - C 77 0.70 0.95 0.023 72. BD ( 1) C 62 - C 70 /865. RY*( 1) C 63 1.44 1.97 0.048 72. BD ( 1) C 62 - C 70 /867. RY*( 3) C 63 0.73 1.61 0.031 72. BD ( 1) C 62 - C 70 /929. RY*( 1) C 68 0.57 2.03 0.031 72. BD ( 1) C 62 - C 70 /***. RY*( 1) C 81 0.62 1.59 0.028 72. BD ( 1) C 62 - C 70 /***. BD*( 1) P 61 - C 62 1.80 0.81 0.034 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 62 - C 63 3.77 1.12 0.058 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 63 - C 71 3.67 1.00 0.054 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 68 - H 69 2.12 1.01 0.041 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 68 - C 70 3.68 1.13 0.058 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 70 - C 81 2.75 0.99 0.046 72. BD ( 1) C 62 - C 70 /***. BD*( 1) C 81 - C 83 0.63 0.94 0.022 73. BD ( 2) C 62 - C 70 /826. RY*( 2) P 61 0.75 1.08 0.028 73. BD ( 2) C 62 - C 70 /867. RY*( 3) C 63 0.57 1.21 0.026 73. BD ( 2) C 62 - C 70 /931. RY*( 3) C 68 1.29 0.81 0.032 73. BD ( 2) C 62 - C 70 /***. BD*( 1)Sn 1 - P 61 0.53 0.17 0.009 73. BD ( 2) C 62 - C 70 /***. BD*( 1) P 61 - C 91 2.59 0.41 0.031 73. BD ( 2) C 62 - C 70 /***. BD*( 2) C 63 - C 64 16.55 0.24 0.056 73. BD ( 2) C 62 - C 70 /***. BD*( 2) C 66 - C 68 13.18 0.23 0.050 73. BD ( 2) C 62 - C 70 /***. BD*( 1) C 81 - C 83 1.87 0.54 0.031 73. BD ( 2) C 62 - C 70 /***. BD*( 1) C 81 - C 87 2.35 0.54 0.035 74. BD ( 1) C 63 - C 64 /847. RY*( 1) C 62 1.02 2.01 0.041 74. BD ( 1) C 63 - C 64 /899. RY*( 17) C 64 0.62 19.43 0.099 74. BD ( 1) C 63 - C 64 /906. RY*( 1) C 66 0.80 2.09 0.037 74. BD ( 1) C 63 - C 64 /907. RY*( 2) C 66 1.42 2.13 0.050 74. BD ( 1) C 63 - C 64 /970. RY*( 1) C 71 1.53 1.59 0.044 74. BD ( 1) C 63 - C 64 /***. BD*( 1) P 61 - C 62 5.21 0.81 0.058 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 62 - C 63 4.05 1.12 0.060 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 63 - C 71 2.00 1.00 0.040 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 64 - H 65 1.18 1.01 0.031 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 64 - C 66 3.21 1.14 0.054 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 66 - H 67 2.17 1.01 0.042 74. BD ( 1) C 63 - C 64 /***. BD*( 1) C 71 - H 72 0.93 1.02 0.028 75. BD ( 2) C 63 - C 64 /908. RY*( 3) C 66 1.12 0.75 0.028 75. BD ( 2) C 63 - C 64 /***. BD*( 2) C 62 - C 70 12.62 0.23 0.048 75. BD ( 2) C 63 - C 64 /***. BD*( 2) C 66 - C 68 16.52 0.23 0.055 75. BD ( 2) C 63 - C 64 /***. BD*( 1) C 71 - C 73 2.15 0.55 0.034 75. BD ( 2) C 63 - C 64 /***. BD*( 1) C 71 - C 77 1.36 0.55 0.027 76. BD ( 1) C 63 - C 71 /847. RY*( 1) C 62 1.74 1.94 0.052 76. BD ( 1) C 63 - C 71 /883. RY*( 1) C 64 1.44 1.98 0.048 76. BD ( 1) C 63 - C 71 /994. RY*( 2) C 73 0.73 1.36 0.028 76. BD ( 1) C 63 - C 71 /***. RY*( 2) C 77 0.51 1.34 0.024 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 62 - C 63 2.92 1.05 0.049 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 62 - C 70 3.02 1.04 0.050 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 63 - C 64 2.04 1.06 0.042 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 64 - C 66 2.69 1.07 0.048 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 71 - H 72 0.84 0.94 0.025 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 71 - C 73 0.97 0.87 0.026 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 71 - C 77 0.97 0.87 0.026 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 73 - H 75 1.22 0.91 0.030 76. BD ( 1) C 63 - C 71 /***. BD*( 1) C 77 - H 79 1.05 0.91 0.028 77. BD ( 1) C 64 - H 65 /865. RY*( 1) C 63 1.61 1.81 0.048 77. BD ( 1) C 64 - H 65 /906. RY*( 1) C 66 1.44 1.92 0.047 77. BD ( 1) C 64 - H 65 /***. BD*( 1) C 62 - C 63 4.89 0.95 0.061 77. BD ( 1) C 64 - H 65 /***. BD*( 1) C 63 - C 64 0.87 0.97 0.026 77. BD ( 1) C 64 - H 65 /***. BD*( 1) C 66 - H 67 0.58 0.84 0.020 77. BD ( 1) C 64 - H 65 /***. BD*( 1) C 66 - C 68 3.55 0.98 0.053 78. BD ( 1) C 64 - C 66 /865. RY*( 1) C 63 1.03 1.98 0.041 78. BD ( 1) C 64 - C 66 /866. RY*( 2) C 63 1.16 1.66 0.039 78. BD ( 1) C 64 - C 66 /929. RY*( 1) C 68 0.66 2.04 0.033 78. BD ( 1) C 64 - C 66 /930. RY*( 2) C 68 1.47 1.99 0.049 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 63 - C 64 3.64 1.14 0.058 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 63 - C 71 3.31 1.00 0.052 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 64 - H 65 1.01 1.02 0.029 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 66 - H 67 0.97 1.02 0.028 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 66 - C 68 2.76 1.15 0.050 78. BD ( 1) C 64 - C 66 /***. BD*( 1) C 68 - H 69 2.54 1.02 0.046 79. BD ( 1) C 66 - H 67 /883. RY*( 1) C 64 1.39 1.89 0.046 79. BD ( 1) C 66 - H 67 /890. RY*( 8) C 64 0.52 3.04 0.036 79. BD ( 1) C 66 - H 67 /929. RY*( 1) C 68 1.39 1.87 0.046 79. BD ( 1) C 66 - H 67 /936. RY*( 8) C 68 0.56 3.21 0.038 79. BD ( 1) C 66 - H 67 /***. BD*( 1) C 63 - C 64 4.02 0.97 0.056 79. BD ( 1) C 66 - H 67 /***. BD*( 1) C 64 - H 65 0.58 0.85 0.020 79. BD ( 1) C 66 - H 67 /***. BD*( 1) C 68 - H 69 0.60 0.85 0.020 79. BD ( 1) C 66 - H 67 /***. BD*( 1) C 68 - C 70 4.13 0.97 0.057 80. BD ( 1) C 66 - C 68 /883. RY*( 1) C 64 0.66 2.06 0.033 80. BD ( 1) C 66 - C 68 /884. RY*( 2) C 64 1.44 1.99 0.048 80. BD ( 1) C 66 - C 68 /952. RY*( 1) C 70 0.88 2.01 0.038 80. BD ( 1) C 66 - C 68 /953. RY*( 2) C 70 1.47 1.85 0.047 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 64 - H 65 2.55 1.02 0.046 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 64 - C 66 2.76 1.15 0.050 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 66 - H 67 0.98 1.02 0.028 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 68 - H 69 1.03 1.02 0.029 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 68 - C 70 3.69 1.14 0.058 80. BD ( 1) C 66 - C 68 /***. BD*( 1) C 70 - C 81 3.17 0.99 0.050 81. BD ( 2) C 66 - C 68 /885. RY*( 3) C 64 0.87 0.82 0.026 81. BD ( 2) C 66 - C 68 /***. BD*( 2) C 62 - C 70 17.28 0.23 0.057 81. BD ( 2) C 66 - C 68 /***. BD*( 2) C 63 - C 64 13.81 0.24 0.051 82. BD ( 1) C 68 - H 69 /906. RY*( 1) C 66 1.44 1.92 0.047 82. BD ( 1) C 68 - H 69 /952. RY*( 1) C 70 1.72 1.84 0.050 82. BD ( 1) C 68 - H 69 /***. BD*( 1) C 62 - C 70 4.86 0.95 0.061 82. BD ( 1) C 68 - H 69 /***. BD*( 1) C 64 - C 66 3.59 0.98 0.053 82. BD ( 1) C 68 - H 69 /***. BD*( 1) C 66 - H 67 0.59 0.84 0.020 82. BD ( 1) C 68 - H 69 /***. BD*( 1) C 68 - C 70 0.84 0.97 0.025 83. BD ( 1) C 68 - C 70 /847. RY*( 1) C 62 0.81 2.01 0.036 83. BD ( 1) C 68 - C 70 /906. RY*( 1) C 66 0.78 2.09 0.036 83. BD ( 1) C 68 - C 70 /907. RY*( 2) C 66 1.45 2.13 0.050 83. BD ( 1) C 68 - C 70 /943. RY*( 15) C 68 0.63 19.37 0.100 83. BD ( 1) C 68 - C 70 /***. RY*( 1) C 81 1.44 1.59 0.043 83. BD ( 1) C 68 - C 70 /***. BD*( 1) P 61 - C 62 5.29 0.81 0.059 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 62 - C 70 4.08 1.12 0.060 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 66 - H 67 2.12 1.01 0.041 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 66 - C 68 3.26 1.14 0.055 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 68 - H 69 1.16 1.01 0.031 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 70 - C 81 1.93 0.98 0.039 83. BD ( 1) C 68 - C 70 /***. BD*( 1) C 81 - H 82 1.06 1.01 0.029 84. BD ( 1) C 70 - C 81 /847. RY*( 1) C 62 1.57 1.94 0.050 84. BD ( 1) C 70 - C 81 /929. RY*( 1) C 68 1.47 1.96 0.048 84. BD ( 1) C 70 - C 81 /***. RY*( 1) C 87 0.52 1.25 0.023 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 62 - C 63 2.80 1.05 0.048 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 62 - C 70 2.78 1.05 0.048 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 66 - C 68 2.77 1.07 0.049 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 68 - C 70 1.96 1.06 0.041 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 81 - H 82 0.82 0.94 0.025 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 81 - C 83 0.88 0.87 0.025 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 81 - C 87 1.01 0.87 0.027 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 83 - H 85 1.05 0.90 0.028 84. BD ( 1) C 70 - C 81 /***. BD*( 1) C 87 - H 89 1.23 0.90 0.030 85. BD ( 1) C 71 - H 72 /***. BD*( 1)Sn 1 - P 61 0.89 0.37 0.016 85. BD ( 1) C 71 - H 72 /***. BD*( 1) P 61 - C 62 0.65 0.61 0.018 85. BD ( 1) C 71 - H 72 /***. BD*( 1) C 63 - C 64 4.05 0.94 0.055 85. BD ( 1) C 71 - H 72 /***. BD*( 1) C 73 - H 74 2.40 0.78 0.039 85. BD ( 1) C 71 - H 72 /***. BD*( 1) C 77 - H 80 2.50 0.78 0.040 86. BD ( 1) C 71 - C 73 /867. RY*( 3) C 63 1.41 1.51 0.041 86. BD ( 1) C 71 - C 73 /***. RY*( 1) C 77 1.06 1.24 0.033 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 62 - C 63 1.32 1.03 0.033 86. BD ( 1) C 71 - C 73 /***. BD*( 2) C 63 - C 64 2.25 0.54 0.034 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 63 - C 71 1.30 0.91 0.031 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 71 - H 72 0.80 0.93 0.024 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 71 - C 77 0.66 0.86 0.021 86. BD ( 1) C 71 - C 73 /***. BD*( 1) C 77 - H 78 1.53 0.90 0.033 87. BD ( 1) C 71 - C 77 /866. RY*( 2) C 63 1.25 1.57 0.040 87. BD ( 1) C 71 - C 77 /988. RY*( 1) H 72 0.79 1.27 0.028 87. BD ( 1) C 71 - C 77 /993. RY*( 1) C 73 1.01 1.27 0.032 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 62 - C 63 2.20 1.03 0.043 87. BD ( 1) C 71 - C 77 /***. BD*( 2) C 63 - C 64 1.31 0.55 0.026 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 63 - C 71 1.37 0.91 0.032 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 71 - H 72 0.78 0.93 0.024 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 71 - C 73 0.67 0.86 0.021 87. BD ( 1) C 71 - C 77 /***. BD*( 1) C 73 - H 76 1.50 0.92 0.033 88. BD ( 1) C 73 - H 74 /***. BD*( 1) C 71 - H 72 2.69 0.83 0.042 89. BD ( 1) C 73 - H 75 /971. RY*( 2) C 71 0.60 1.48 0.027 89. BD ( 1) C 73 - H 75 /***. BD*( 1) C 63 - C 71 3.28 0.81 0.046 90. BD ( 1) C 73 - H 76 /970. RY*( 1) C 71 0.61 1.41 0.026 90. BD ( 1) C 73 - H 76 /***. BD*( 1) C 71 - C 77 3.16 0.76 0.044 91. BD ( 1) C 77 - H 78 /970. RY*( 1) C 71 1.01 1.41 0.034 91. BD ( 1) C 77 - H 78 /***. BD*( 1) C 71 - C 73 3.22 0.76 0.044 92. BD ( 1) C 77 - H 79 /***. BD*( 1) C 63 - C 71 3.53 0.81 0.048 93. BD ( 1) C 77 - H 80 /971. RY*( 2) C 71 0.96 1.49 0.034 93. BD ( 1) C 77 - H 80 /***. BD*( 1) C 71 - H 72 2.35 0.84 0.040 94. BD ( 1) C 81 - H 82 /953. RY*( 2) C 70 0.54 1.66 0.027 94. BD ( 1) C 81 - H 82 /***. BD*( 1) P 61 - C 62 0.59 0.62 0.017 94. BD ( 1) C 81 - H 82 /***. BD*( 1) C 68 - C 70 3.92 0.94 0.054 94. BD ( 1) C 81 - H 82 /***. BD*( 1) C 83 - H 86 2.51 0.79 0.040 94. BD ( 1) C 81 - H 82 /***. BD*( 1) C 87 - H 88 2.31 0.79 0.038 95. BD ( 1) C 81 - C 83 /953. RY*( 2) C 70 0.68 1.76 0.031 95. BD ( 1) C 81 - C 83 /954. RY*( 3) C 70 0.51 1.28 0.023 95. BD ( 1) C 81 - C 83 /***. RY*( 1) H 82 0.54 1.33 0.024 95. BD ( 1) C 81 - C 83 /***. RY*( 1) C 87 0.95 1.24 0.031 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 62 - C 70 2.18 1.04 0.043 95. BD ( 1) C 81 - C 83 /***. BD*( 2) C 62 - C 70 1.63 0.54 0.029 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 70 - C 81 1.26 0.90 0.030 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 81 - H 82 0.76 0.93 0.024 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 81 - C 87 0.74 0.86 0.023 95. BD ( 1) C 81 - C 83 /***. BD*( 1) C 87 - H 90 1.61 0.92 0.034 96. BD ( 1) C 81 - C 87 /954. RY*( 3) C 70 1.32 1.28 0.037 96. BD ( 1) C 81 - C 87 /***. RY*( 1) C 83 1.03 1.24 0.032 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 62 - C 70 1.41 1.04 0.034 96. BD ( 1) C 81 - C 87 /***. BD*( 2) C 62 - C 70 2.45 0.54 0.036 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 70 - C 81 1.29 0.90 0.031 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 81 - H 82 0.89 0.93 0.026 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 81 - C 83 0.70 0.86 0.022 96. BD ( 1) C 81 - C 87 /***. BD*( 1) C 83 - H 84 1.61 0.91 0.034 97. BD ( 1) C 83 - H 84 /***. RY*( 1) C 81 0.82 1.41 0.030 97. BD ( 1) C 83 - H 84 /***. BD*( 1) C 81 - C 87 3.03 0.77 0.043 98. BD ( 1) C 83 - H 85 /***. BD*( 1) C 70 - C 81 3.54 0.81 0.048 99. BD ( 1) C 83 - H 86 /***. RY*( 2) C 81 1.15 1.46 0.037 99. BD ( 1) C 83 - H 86 /***. BD*( 1) C 81 - H 82 2.44 0.83 0.040 100. BD ( 1) C 87 - H 88 /***. RY*( 3) C 81 0.58 1.50 0.026 100. BD ( 1) C 87 - H 88 /***. BD*( 1) C 81 - H 82 2.70 0.83 0.042 101. BD ( 1) C 87 - H 89 /***. RY*( 2) C 81 0.62 1.46 0.027 101. BD ( 1) C 87 - H 89 /***. BD*( 1) C 70 - C 81 3.18 0.80 0.045 102. BD ( 1) C 87 - H 90 /***. RY*( 1) C 81 0.58 1.41 0.026 102. BD ( 1) C 87 - H 90 /***. RY*( 3) C 81 0.71 1.50 0.029 102. BD ( 1) C 87 - H 90 /***. BD*( 1)Sn 1 - P 2 0.62 0.56 0.017 102. BD ( 1) C 87 - H 90 /***. BD*( 1) C 81 - C 83 3.00 0.76 0.043 103. BD ( 1) C 91 - C 92 /***. RY*( 1) C 93 0.53 2.05 0.030 103. BD ( 1) C 91 - C 92 /***. RY*( 1) C 99 1.49 1.95 0.048 103. BD ( 1) C 91 - C 92 /***. RY*( 2) C 99 0.59 1.83 0.030 103. BD ( 1) C 91 - C 92 /***. RY*( 1) C 100 0.69 1.60 0.030 103. BD ( 1) C 91 - C 92 /***. BD*( 1) P 61 - C 91 1.68 0.81 0.034 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 91 - C 99 3.72 1.12 0.058 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 92 - C 93 3.62 1.14 0.057 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 92 - C 100 2.71 0.99 0.046 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 93 - H 94 2.08 1.02 0.041 103. BD ( 1) C 91 - C 92 /***. BD*( 1) C 99 - C 110 3.78 1.00 0.055 104. BD ( 2) C 91 - C 92 /826. RY*( 2) P 61 0.62 1.08 0.025 104. BD ( 2) C 91 - C 92 /***. RY*( 3) C 93 1.19 0.77 0.030 104. BD ( 2) C 91 - C 92 /***. RY*( 3) C 99 0.73 1.10 0.028 104. BD ( 2) C 91 - C 92 /***. BD*( 1)Sn 1 - P 61 1.96 0.17 0.017 104. BD ( 2) C 91 - C 92 /***. BD*( 1) P 61 - C 62 2.10 0.41 0.028 104. BD ( 2) C 91 - C 92 /***. BD*( 2) C 93 - C 95 12.99 0.23 0.049 104. BD ( 2) C 91 - C 92 /***. BD*( 2) C 97 - C 99 16.58 0.24 0.056 104. BD ( 2) C 91 - C 92 /***. BD*( 1) C 100 - C 102 2.25 0.55 0.034 104. BD ( 2) C 91 - C 92 /***. BD*( 1) C 100 - C 106 1.86 0.55 0.031 105. BD ( 1) C 91 - C 99 /***. RY*( 1) C 92 1.32 1.99 0.046 105. BD ( 1) C 91 - C 99 /***. RY*( 2) C 92 0.85 1.78 0.035 105. BD ( 1) C 91 - C 99 /***. RY*( 1) C 97 0.53 2.05 0.030 105. BD ( 1) C 91 - C 99 /***. RY*( 1) C 110 0.65 1.62 0.029 105. BD ( 1) C 91 - C 99 /***. BD*( 1) P 61 - C 91 1.75 0.80 0.034 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 91 - C 92 3.71 1.12 0.058 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 92 - C 100 3.84 0.99 0.055 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 97 - H 98 2.09 1.02 0.041 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 97 - C 99 3.63 1.14 0.057 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 99 - C 110 2.76 0.99 0.047 105. BD ( 1) C 91 - C 99 /***. BD*( 1) C 110 - C 116 0.65 0.95 0.022 106. BD ( 1) C 92 - C 93 /***. RY*( 1) C 91 0.78 1.98 0.035 106. BD ( 1) C 92 - C 93 /***. RY*( 3) C 91 0.51 1.55 0.025 106. BD ( 1) C 92 - C 93 /***. RY*( 16) C 93 0.64 19.42 0.101 106. BD ( 1) C 92 - C 93 /***. RY*( 1) C 95 0.77 2.09 0.036 106. BD ( 1) C 92 - C 93 /***. RY*( 2) C 95 1.48 2.13 0.051 106. BD ( 1) C 92 - C 93 /***. RY*( 1) C 100 1.53 1.59 0.044 106. BD ( 1) C 92 - C 93 /***. BD*( 1) P 61 - C 91 5.45 0.80 0.060 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 91 - C 92 4.00 1.12 0.060 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 92 - C 100 1.88 0.99 0.038 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 93 - H 94 1.13 1.01 0.030 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 93 - C 95 3.25 1.14 0.055 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 95 - H 96 2.15 1.01 0.042 106. BD ( 1) C 92 - C 93 /***. BD*( 1) C 100 - H 101 1.06 1.02 0.029 107. BD ( 1) C 92 - C 100 /***. RY*( 1) C 91 1.50 1.91 0.048 107. BD ( 1) C 92 - C 100 /***. RY*( 1) C 93 1.41 1.98 0.047 107. BD ( 1) C 92 - C 100 /***. RY*( 2) C 102 0.63 1.33 0.026 107. BD ( 1) C 92 - C 100 /***. RY*( 2) C 106 0.54 1.44 0.025 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 91 - C 92 2.77 1.04 0.048 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 91 - C 99 2.84 1.04 0.049 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 92 - C 93 1.95 1.06 0.041 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 93 - C 95 2.87 1.07 0.050 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 100 - H 101 0.74 0.95 0.024 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 100 - C 102 0.83 0.87 0.024 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 100 - C 106 0.93 0.87 0.025 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 102 - H 104 1.17 0.91 0.029 107. BD ( 1) C 92 - C 100 /***. BD*( 1) C 106 - H 107 1.17 0.92 0.029 108. BD ( 1) C 93 - H 94 /***. RY*( 1) C 92 1.70 1.83 0.050 108. BD ( 1) C 93 - H 94 /***. RY*( 1) C 95 1.45 1.92 0.047 108. BD ( 1) C 93 - H 94 /***. BD*( 1) C 91 - C 92 4.86 0.95 0.061 108. BD ( 1) C 93 - H 94 /***. BD*( 1) C 92 - C 93 0.83 0.97 0.025 108. BD ( 1) C 93 - H 94 /***. BD*( 1) C 95 - H 96 0.58 0.84 0.020 108. BD ( 1) C 93 - H 94 /***. BD*( 1) C 95 - C 97 3.58 0.98 0.053 109. BD ( 1) C 93 - C 95 /***. RY*( 1) C 92 0.94 2.00 0.039 109. BD ( 1) C 93 - C 95 /***. RY*( 2) C 92 1.15 1.79 0.041 109. BD ( 1) C 93 - C 95 /***. RY*( 3) C 92 0.51 1.47 0.025 109. BD ( 1) C 93 - C 95 /***. RY*( 1) C 97 0.68 2.06 0.033 109. BD ( 1) C 93 - C 95 /***. RY*( 2) C 97 1.42 2.01 0.048 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 92 - C 93 3.63 1.14 0.058 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 92 - C 100 3.05 1.00 0.049 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 93 - H 94 1.06 1.02 0.029 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 95 - H 96 1.00 1.02 0.029 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 95 - C 97 2.82 1.15 0.051 109. BD ( 1) C 93 - C 95 /***. BD*( 1) C 97 - H 98 2.61 1.02 0.046 110. BD ( 2) C 93 - C 95 /***. RY*( 3) C 97 0.88 0.80 0.026 110. BD ( 2) C 93 - C 95 /***. BD*( 2) C 91 - C 92 17.50 0.23 0.057 110. BD ( 2) C 93 - C 95 /***. BD*( 2) C 97 - C 99 14.17 0.24 0.052 111. BD ( 1) C 95 - H 96 /***. RY*( 1) C 93 1.40 1.89 0.046 111. BD ( 1) C 95 - H 96 /***. RY*( 8) C 93 0.57 3.24 0.039 111. BD ( 1) C 95 - H 96 /***. RY*( 1) C 97 1.40 1.89 0.046 111. BD ( 1) C 95 - H 96 /***. RY*( 8) C 97 0.55 3.04 0.037 111. BD ( 1) C 95 - H 96 /***. BD*( 1) C 92 - C 93 4.13 0.97 0.057 111. BD ( 1) C 95 - H 96 /***. BD*( 1) C 93 - H 94 0.59 0.85 0.020 111. BD ( 1) C 95 - H 96 /***. BD*( 1) C 97 - H 98 0.58 0.85 0.020 111. BD ( 1) C 95 - H 96 /***. BD*( 1) C 97 - C 99 4.08 0.97 0.056 112. BD ( 1) C 95 - C 97 /***. RY*( 1) C 93 0.73 2.06 0.035 112. BD ( 1) C 95 - C 97 /***. RY*( 2) C 93 1.37 1.98 0.047 112. BD ( 1) C 95 - C 97 /***. RY*( 1) C 99 0.82 1.95 0.036 112. BD ( 1) C 95 - C 97 /***. RY*( 2) C 99 1.62 1.84 0.049 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 93 - H 94 2.60 1.02 0.046 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 93 - C 95 2.82 1.15 0.051 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 95 - H 96 0.99 1.02 0.028 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 97 - H 98 1.04 1.02 0.029 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 97 - C 99 3.66 1.14 0.058 112. BD ( 1) C 95 - C 97 /***. BD*( 1) C 99 - C 110 3.16 1.00 0.050 113. BD ( 1) C 97 - H 98 /***. RY*( 1) C 95 1.45 1.92 0.047 113. BD ( 1) C 97 - H 98 /***. RY*( 1) C 99 1.63 1.78 0.048 113. BD ( 1) C 97 - H 98 /***. BD*( 1) C 91 - C 99 4.91 0.95 0.061 113. BD ( 1) C 97 - H 98 /***. BD*( 1) C 93 - C 95 3.53 0.98 0.053 113. BD ( 1) C 97 - H 98 /***. BD*( 1) C 95 - H 96 0.58 0.84 0.020 113. BD ( 1) C 97 - H 98 /***. BD*( 1) C 97 - C 99 0.86 0.97 0.026 114. BD ( 1) C 97 - C 99 /***. RY*( 1) C 91 0.90 1.99 0.038 114. BD ( 1) C 97 - C 99 /***. RY*( 1) C 95 0.79 2.09 0.037 114. BD ( 1) C 97 - C 99 /***. RY*( 2) C 95 1.46 2.13 0.050 114. BD ( 1) C 97 - C 99 /***. RY*( 18) C 97 0.64 19.10 0.099 114. BD ( 1) C 97 - C 99 /***. RY*( 1) C 110 1.62 1.61 0.046 114. BD ( 1) C 97 - C 99 /***. BD*( 1) P 61 - C 91 5.36 0.80 0.060 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 91 - C 99 3.98 1.11 0.059 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 95 - H 96 2.17 1.01 0.042 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 95 - C 97 3.24 1.14 0.055 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 97 - H 98 1.16 1.01 0.031 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 99 - C 110 1.98 0.99 0.040 114. BD ( 1) C 97 - C 99 /***. BD*( 1) C 110 - H 111 1.09 1.02 0.030 115. BD ( 2) C 97 - C 99 /***. RY*( 3) C 95 1.12 0.75 0.029 115. BD ( 2) C 97 - C 99 /***. BD*( 2) C 91 - C 92 12.26 0.23 0.048 115. BD ( 2) C 97 - C 99 /***. BD*( 2) C 93 - C 95 16.33 0.23 0.055 115. BD ( 2) C 97 - C 99 /***. BD*( 1) C 110 - C 112 2.13 0.55 0.033 115. BD ( 2) C 97 - C 99 /***. BD*( 1) C 110 - C 116 1.40 0.54 0.027 116. BD ( 1) C 99 - C 110 /***. RY*( 1) C 91 1.63 1.91 0.050 116. BD ( 1) C 99 - C 110 /***. RY*( 1) C 97 1.42 1.98 0.048 116. BD ( 1) C 99 - C 110 /***. RY*( 2) C 112 0.70 1.35 0.028 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 91 - C 92 2.80 1.05 0.048 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 91 - C 99 2.83 1.04 0.048 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 95 - C 97 2.79 1.07 0.049 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 97 - C 99 2.03 1.06 0.041 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 110 - H 111 0.91 0.95 0.026 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 110 - C 112 1.01 0.87 0.027 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 110 - C 116 0.96 0.87 0.026 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 112 - H 114 1.22 0.91 0.030 116. BD ( 1) C 99 - C 110 /***. BD*( 1) C 116 - H 118 1.04 0.91 0.028 117. BD ( 1) C 100 - H 101 /***. RY*( 2) C 92 0.51 1.58 0.026 117. BD ( 1) C 100 - H 101 /***. BD*( 1) P 61 - C 62 0.61 0.61 0.017 117. BD ( 1) C 100 - H 101 /***. BD*( 1) P 61 - C 91 0.53 0.60 0.016 117. BD ( 1) C 100 - H 101 /***. BD*( 1) C 92 - C 93 3.81 0.94 0.053 117. BD ( 1) C 100 - H 101 /***. BD*( 1) C 102 - H 105 2.36 0.78 0.039 117. BD ( 1) C 100 - H 101 /***. BD*( 1) C 106 - H 109 2.43 0.79 0.039 118. BD ( 1) C 100 - C 102 /***. RY*( 2) C 92 0.98 1.69 0.037 118. BD ( 1) C 100 - C 102 /***. RY*( 1) H 101 0.50 1.27 0.023 118. BD ( 1) C 100 - C 102 /***. RY*( 1) C 106 1.02 1.31 0.033 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 91 - C 92 1.80 1.03 0.038 118. BD ( 1) C 100 - C 102 /***. BD*( 2) C 91 - C 92 2.09 0.54 0.033 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 92 - C 100 1.19 0.90 0.029 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 100 - H 101 0.67 0.93 0.022 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 100 - C 106 0.63 0.86 0.021 118. BD ( 1) C 100 - C 102 /***. BD*( 1) C 106 - H 108 1.58 0.92 0.034 119. BD ( 1) C 100 - C 106 /***. RY*( 3) C 92 1.33 1.37 0.038 119. BD ( 1) C 100 - C 106 /***. RY*( 1) C 102 1.03 1.25 0.032 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 91 - C 92 2.01 1.03 0.041 119. BD ( 1) C 100 - C 106 /***. BD*( 2) C 91 - C 92 2.24 0.53 0.034 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 92 - C 100 1.25 0.90 0.030 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 100 - H 101 0.78 0.93 0.024 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 100 - C 102 0.65 0.85 0.021 119. BD ( 1) C 100 - C 106 /***. BD*( 1) C 102 - H 103 1.69 0.91 0.035 120. BD ( 1) C 102 - H 103 /***. RY*( 1) C 100 0.91 1.42 0.032 120. BD ( 1) C 102 - H 103 /***. RY*( 3) C 100 0.58 1.51 0.027 120. BD ( 1) C 102 - H 103 /***. BD*( 1) C 100 - C 106 2.80 0.77 0.041 121. BD ( 1) C 102 - H 104 /***. RY*( 2) C 100 0.68 1.53 0.029 121. BD ( 1) C 102 - H 104 /***. BD*( 1) C 92 - C 100 3.28 0.81 0.046 122. BD ( 1) C 102 - H 105 /***. RY*( 2) C 100 0.63 1.53 0.028 122. BD ( 1) C 102 - H 105 /***. RY*( 3) C 100 0.53 1.51 0.025 122. BD ( 1) C 102 - H 105 /***. BD*( 1) C 100 - H 101 2.50 0.84 0.041 123. BD ( 1) C 106 - H 107 /***. BD*( 1) C 92 - C 100 3.22 0.80 0.046 124. BD ( 1) C 106 - H 108 /***. RY*( 1) C 100 0.67 1.40 0.028 124. BD ( 1) C 106 - H 108 /***. BD*( 1) C 100 - C 102 2.94 0.75 0.042 125. BD ( 1) C 106 - H 109 /***. RY*( 2) C 100 0.77 1.53 0.031 125. BD ( 1) C 106 - H 109 /***. BD*( 1) C 100 - H 101 2.44 0.84 0.041 126. BD ( 1) C 110 - H 111 /***. RY*( 2) C 99 0.55 1.64 0.027 126. BD ( 1) C 110 - H 111 /***. BD*( 1) P 61 - C 91 0.59 0.61 0.017 126. BD ( 1) C 110 - H 111 /***. BD*( 1) C 97 - C 99 3.86 0.94 0.054 126. BD ( 1) C 110 - H 111 /***. BD*( 1) C 99 - C 110 0.51 0.80 0.018 126. BD ( 1) C 110 - H 111 /***. BD*( 1) C 112 - H 113 2.24 0.79 0.038 126. BD ( 1) C 110 - H 111 /***. BD*( 1) C 116 - H 119 2.39 0.79 0.039 127. BD ( 1) C 110 - C 112 /***. RY*( 3) C 99 1.54 1.40 0.042 127. BD ( 1) C 110 - C 112 /***. RY*( 1) C 116 0.96 1.25 0.031 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 91 - C 99 1.44 1.03 0.034 127. BD ( 1) C 110 - C 112 /***. BD*( 2) C 97 - C 99 2.12 0.54 0.033 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 99 - C 110 1.26 0.90 0.030 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 110 - H 111 0.92 0.93 0.026 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 110 - C 116 0.70 0.85 0.022 127. BD ( 1) C 110 - C 112 /***. BD*( 1) C 116 - H 117 1.60 0.91 0.034 128. BD ( 1) C 110 - C 116 /***. RY*( 2) C 99 0.86 1.74 0.035 128. BD ( 1) C 110 - C 116 /***. RY*( 1) H 111 0.80 1.43 0.030 128. BD ( 1) C 110 - C 116 /***. RY*( 1) C 112 1.04 1.26 0.033 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 91 - C 99 2.24 1.03 0.043 128. BD ( 1) C 110 - C 116 /***. BD*( 2) C 97 - C 99 1.34 0.55 0.026 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 99 - C 110 1.36 0.90 0.031 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 110 - H 111 0.87 0.94 0.026 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 110 - C 112 0.70 0.86 0.022 128. BD ( 1) C 110 - C 116 /***. BD*( 1) C 112 - H 115 1.61 0.93 0.035 129. BD ( 1) C 112 - H 113 /***. RY*( 2) C 110 0.57 1.49 0.026 129. BD ( 1) C 112 - H 113 /***. BD*( 1) C 110 - H 111 2.87 0.84 0.044 130. BD ( 1) C 112 - H 114 /***. RY*( 2) C 110 0.61 1.49 0.027 130. BD ( 1) C 112 - H 114 /***. BD*( 1) C 99 - C 110 3.29 0.81 0.046 131. BD ( 1) C 112 - H 115 /***. RY*( 1) C 110 0.62 1.43 0.027 131. BD ( 1) C 112 - H 115 /***. BD*( 1) C 110 - C 116 2.99 0.76 0.043 132. BD ( 1) C 116 - H 117 /***. RY*( 1) C 110 0.89 1.43 0.032 132. BD ( 1) C 116 - H 117 /***. RY*( 3) C 110 0.55 1.55 0.026 132. BD ( 1) C 116 - H 117 /***. BD*( 1) C 110 - C 112 3.02 0.76 0.043 133. BD ( 1) C 116 - H 118 /***. BD*( 1) C 99 - C 110 3.46 0.81 0.047 134. BD ( 1) C 116 - H 119 /***. RY*( 2) C 110 0.82 1.49 0.031 134. BD ( 1) C 116 - H 119 /***. BD*( 1) C 110 - H 111 2.44 0.84 0.041 136. CR ( 2) P 2 /197. RY*( 1)Sn 1 1.10 7.61 0.082 136. CR ( 2) P 2 /223. RY*( 1) C 3 0.64 8.40 0.066 136. CR ( 2) P 2 /524. RY*( 1) C 32 0.68 8.46 0.068 136. CR ( 2) P 2 /***. BD*( 1)Sn 1 - P 2 0.51 7.22 0.055 136. CR ( 2) P 2 /***. BD*( 1) C 3 - C 4 0.74 7.61 0.067 136. CR ( 2) P 2 /***. BD*( 1) C 3 - C 11 1.21 7.62 0.087 136. CR ( 2) P 2 /***. BD*( 1) C 32 - C 33 1.32 7.62 0.090 136. CR ( 2) P 2 /***. BD*( 1) C 32 - C 40 0.60 7.61 0.061 140. CR ( 1) C 3 /242. RY*( 2) C 4 0.65 10.64 0.074 140. CR ( 1) C 3 /243. RY*( 3) C 4 0.87 10.86 0.087 140. CR ( 1) C 3 /244. RY*( 4) C 4 0.58 11.03 0.072 140. CR ( 1) C 3 /329. RY*( 2) C 11 1.23 10.96 0.104 140. CR ( 1) C 3 /331. RY*( 4) C 11 0.75 10.86 0.080 140. CR ( 1) C 3 /***. BD*( 1) C 4 - C 5 0.96 10.30 0.089 140. CR ( 1) C 3 /***. BD*( 1) C 4 - C 12 1.10 10.15 0.095 140. CR ( 1) C 3 /***. BD*( 1) C 9 - C 11 0.95 10.29 0.089 140. CR ( 1) C 3 /***. BD*( 1) C 11 - C 22 1.21 10.15 0.100 141. CR ( 1) C 4 /224. RY*( 2) C 3 1.35 10.82 0.108 141. CR ( 1) C 4 /260. RY*( 2) C 5 1.23 11.05 0.104 141. CR ( 1) C 4 /348. RY*( 3) C 12 0.69 10.86 0.077 141. CR ( 1) C 4 /***. BD*( 1) P 2 - C 3 1.61 9.93 0.114 141. CR ( 1) C 4 /***. BD*( 1) C 3 - C 4 0.51 10.27 0.065 141. CR ( 1) C 4 /***. BD*( 1) C 3 - C 11 0.99 10.28 0.091 141. CR ( 1) C 4 /***. BD*( 1) C 5 - C 7 0.91 10.29 0.087 142. CR ( 1) C 5 /241. RY*( 1) C 4 0.89 11.13 0.089 142. CR ( 1) C 5 /243. RY*( 3) C 4 1.27 10.84 0.105 142. CR ( 1) C 5 /283. RY*( 2) C 7 1.26 11.28 0.106 142. CR ( 1) C 5 /***. BD*( 1) C 3 - C 4 1.22 10.26 0.101 142. CR ( 1) C 5 /***. BD*( 1) C 4 - C 12 0.99 10.12 0.090 142. CR ( 1) C 5 /***. BD*( 1) C 7 - C 9 0.87 10.28 0.085 143. CR ( 1) C 7 /260. RY*( 2) C 5 0.68 11.04 0.077 143. CR ( 1) C 7 /262. RY*( 4) C 5 0.65 11.44 0.077 143. CR ( 1) C 7 /306. RY*( 2) C 9 0.74 11.12 0.081 143. CR ( 1) C 7 /308. RY*( 4) C 9 0.81 11.33 0.085 143. CR ( 1) C 7 /***. BD*( 1) C 4 - C 5 1.06 10.28 0.094 143. CR ( 1) C 7 /***. BD*( 1) C 9 - C 11 1.07 10.28 0.094 144. CR ( 1) C 9 /283. RY*( 2) C 7 1.41 11.28 0.113 144. CR ( 1) C 9 /328. RY*( 1) C 11 0.82 11.09 0.085 144. CR ( 1) C 9 /329. RY*( 2) C 11 1.34 10.94 0.108 144. CR ( 1) C 9 /***. BD*( 1) C 3 - C 11 1.21 10.26 0.100 144. CR ( 1) C 9 /***. BD*( 1) C 5 - C 7 0.87 10.28 0.085 144. CR ( 1) C 9 /***. BD*( 1) C 11 - C 22 0.89 10.12 0.086 145. CR ( 1) C 11 /224. RY*( 2) C 3 1.52 10.82 0.114 145. CR ( 1) C 11 /306. RY*( 2) C 9 1.27 11.13 0.106 145. CR ( 1) C 11 /437. RY*( 3) C 22 0.72 10.69 0.078 145. CR ( 1) C 11 /***. BD*( 1) P 2 - C 3 1.74 9.93 0.119 145. CR ( 1) C 11 /***. BD*( 1) C 3 - C 4 1.01 10.27 0.092 145. CR ( 1) C 11 /***. BD*( 1) C 3 - C 11 0.50 10.28 0.065 145. CR ( 1) C 11 /***. BD*( 1) C 7 - C 9 0.92 10.29 0.087 146. CR ( 1) C 12 /241. RY*( 1) C 4 0.92 11.15 0.090 146. CR ( 1) C 12 /404. RY*( 3) C 18 0.53 10.69 0.067 146. CR ( 1) C 12 /***. BD*( 1) C 3 - C 4 0.78 10.28 0.081 146. CR ( 1) C 12 /***. BD*( 1) C 4 - C 5 0.68 10.29 0.075 147. CR ( 1) C 14 /348. RY*( 3) C 12 0.59 10.85 0.072 148. CR ( 1) C 18 /347. RY*( 2) C 12 0.78 10.77 0.082 149. CR ( 1) C 22 /328. RY*( 1) C 11 0.83 11.11 0.086 149. CR ( 1) C 22 /***. BD*( 1) C 3 - C 11 0.87 10.28 0.085 149. CR ( 1) C 22 /***. BD*( 1) C 9 - C 11 0.61 10.29 0.071 150. CR ( 1) C 24 /436. RY*( 2) C 22 0.82 10.78 0.084 150. CR ( 1) C 24 /486. RY*( 1) H 27 0.51 10.44 0.065 151. CR ( 1) C 28 /436. RY*( 2) C 22 0.75 10.79 0.081 152. CR ( 1) C 32 /544. RY*( 3) C 33 1.58 11.06 0.118 152. CR ( 1) C 32 /630. RY*( 2) C 40 0.99 10.81 0.092 152. CR ( 1) C 32 /632. RY*( 4) C 40 0.66 10.86 0.076 152. CR ( 1) C 32 /***. BD*( 1) C 33 - C 34 0.94 10.30 0.089 152. CR ( 1) C 32 /***. BD*( 1) C 33 - C 41 1.17 10.15 0.098 152. CR ( 1) C 32 /***. BD*( 1) C 38 - C 40 0.92 10.30 0.088 152. CR ( 1) C 32 /***. BD*( 1) C 40 - C 51 1.16 10.15 0.098 153. CR ( 1) C 33 /525. RY*( 2) C 32 1.15 11.03 0.100 153. CR ( 1) C 33 /561. RY*( 2) C 34 1.20 11.04 0.103 153. CR ( 1) C 33 /649. RY*( 3) C 41 0.66 10.88 0.076 153. CR ( 1) C 33 /***. BD*( 1) P 2 - C 32 1.76 9.94 0.120 153. CR ( 1) C 33 /***. BD*( 1) C 32 - C 40 0.99 10.27 0.091 153. CR ( 1) C 33 /***. BD*( 1) C 34 - C 36 0.92 10.30 0.087 154. CR ( 1) C 34 /542. RY*( 1) C 33 0.96 11.17 0.093 154. CR ( 1) C 34 /544. RY*( 3) C 33 1.34 11.03 0.109 154. CR ( 1) C 34 /584. RY*( 2) C 36 1.29 11.28 0.108 154. CR ( 1) C 34 /***. BD*( 1) C 32 - C 33 1.23 10.26 0.101 154. CR ( 1) C 34 /***. BD*( 1) C 33 - C 41 0.94 10.13 0.088 154. CR ( 1) C 34 /***. BD*( 1) C 36 - C 38 0.87 10.28 0.085 155. CR ( 1) C 36 /561. RY*( 2) C 34 0.67 11.03 0.077 155. CR ( 1) C 36 /563. RY*( 4) C 34 0.63 11.41 0.076 155. CR ( 1) C 36 /607. RY*( 2) C 38 0.71 11.12 0.079 155. CR ( 1) C 36 /609. RY*( 4) C 38 0.86 11.34 0.088 155. CR ( 1) C 36 /***. BD*( 1) C 33 - C 34 1.07 10.28 0.094 155. CR ( 1) C 36 /***. BD*( 1) C 38 - C 40 1.07 10.28 0.094 156. CR ( 1) C 38 /584. RY*( 2) C 36 1.38 11.28 0.111 156. CR ( 1) C 38 /629. RY*( 1) C 40 0.74 11.10 0.081 156. CR ( 1) C 38 /630. RY*( 2) C 40 0.83 10.78 0.085 156. CR ( 1) C 38 /631. RY*( 3) C 40 0.92 10.74 0.089 156. CR ( 1) C 38 /***. BD*( 1) C 32 - C 40 1.22 10.26 0.101 156. CR ( 1) C 38 /***. BD*( 1) C 34 - C 36 0.86 10.28 0.084 156. CR ( 1) C 38 /***. BD*( 1) C 40 - C 51 0.89 10.12 0.085 157. CR ( 1) C 40 /525. RY*( 2) C 32 1.29 11.03 0.107 157. CR ( 1) C 40 /607. RY*( 2) C 38 1.29 11.13 0.107 157. CR ( 1) C 40 /738. RY*( 3) C 51 0.87 10.65 0.086 157. CR ( 1) C 40 /***. BD*( 1) P 2 - C 32 1.65 9.94 0.116 157. CR ( 1) C 40 /***. BD*( 1) C 32 - C 33 0.97 10.28 0.090 157. CR ( 1) C 40 /***. BD*( 1) C 36 - C 38 0.94 10.30 0.088 158. CR ( 1) C 41 /542. RY*( 1) C 33 0.85 11.20 0.087 158. CR ( 1) C 41 /672. RY*( 3) C 43 0.61 10.80 0.072 158. CR ( 1) C 41 /***. BD*( 1) C 32 - C 33 0.81 10.29 0.082 158. CR ( 1) C 41 /***. BD*( 1) C 33 - C 34 0.63 10.30 0.072 160. CR ( 1) C 47 /647. RY*( 1) C 41 0.51 10.75 0.066 160. CR ( 1) C 47 /648. RY*( 2) C 41 0.82 10.80 0.084 161. CR ( 1) C 51 /629. RY*( 1) C 40 0.94 11.11 0.091 161. CR ( 1) C 51 /***. BD*( 1) C 32 - C 40 0.86 10.27 0.085 161. CR ( 1) C 51 /***. BD*( 1) C 38 - C 40 0.60 10.29 0.071 162. CR ( 1) C 53 /737. RY*( 2) C 51 0.67 10.80 0.076 162. CR ( 1) C 53 /787. RY*( 1) H 56 0.51 10.42 0.065 163. CR ( 1) C 57 /737. RY*( 2) C 51 0.98 10.81 0.092 164. CR ( 1) P 61 /194. LP*( 2)Sn 1 1.76 75.30 0.364 165. CR ( 2) P 61 /194. LP*( 2)Sn 1 12.48 7.14 0.298 165. CR ( 2) P 61 /198. RY*( 2)Sn 1 1.34 7.73 0.091 165. CR ( 2) P 61 /847. RY*( 1) C 62 0.79 8.52 0.073 165. CR ( 2) P 61 /***. RY*( 1) C 91 0.81 8.49 0.074 165. CR ( 2) P 61 /***. BD*( 1) C 62 - C 63 0.93 7.62 0.076 165. CR ( 2) P 61 /***. BD*( 1) C 62 - C 70 1.13 7.62 0.083 165. CR ( 2) P 61 /***. BD*( 1) C 91 - C 92 0.94 7.62 0.076 165. CR ( 2) P 61 /***. BD*( 1) C 91 - C 99 0.93 7.62 0.076 169. CR ( 1) C 62 /866. RY*( 2) C 63 0.95 10.82 0.091 169. CR ( 1) C 62 /868. RY*( 4) C 63 0.71 10.88 0.079 169. CR ( 1) C 62 /953. RY*( 2) C 70 1.24 11.01 0.104 169. CR ( 1) C 62 /955. RY*( 4) C 70 0.75 10.94 0.081 169. CR ( 1) C 62 /***. BD*( 1) C 63 - C 64 0.94 10.30 0.089 169. CR ( 1) C 62 /***. BD*( 1) C 63 - C 71 1.11 10.16 0.096 169. CR ( 1) C 62 /***. BD*( 1) C 68 - C 70 0.89 10.29 0.086 169. CR ( 1) C 62 /***. BD*( 1) C 70 - C 81 1.20 10.15 0.099 170. CR ( 1) C 63 /848. RY*( 2) C 62 0.55 10.78 0.069 170. CR ( 1) C 63 /849. RY*( 3) C 62 1.08 10.69 0.096 170. CR ( 1) C 63 /884. RY*( 2) C 64 1.28 11.14 0.107 170. CR ( 1) C 63 /972. RY*( 3) C 71 0.74 10.85 0.080 170. CR ( 1) C 63 /***. BD*( 1) P 61 - C 62 1.77 9.96 0.120 170. CR ( 1) C 63 /***. BD*( 1) C 62 - C 70 1.03 10.27 0.093 170. CR ( 1) C 63 /***. BD*( 1) C 64 - C 66 0.92 10.29 0.087 171. CR ( 1) C 64 /865. RY*( 1) C 63 0.68 11.11 0.078 171. CR ( 1) C 64 /866. RY*( 2) C 63 0.97 10.79 0.091 171. CR ( 1) C 64 /867. RY*( 3) C 63 0.95 10.74 0.090 171. CR ( 1) C 64 /907. RY*( 2) C 66 1.34 11.27 0.110 171. CR ( 1) C 64 /***. BD*( 1) C 62 - C 63 1.19 10.26 0.100 171. CR ( 1) C 64 /***. BD*( 1) C 63 - C 71 0.94 10.13 0.088 171. CR ( 1) C 64 /***. BD*( 1) C 66 - C 68 0.87 10.28 0.085 172. CR ( 1) C 66 /884. RY*( 2) C 64 0.72 11.13 0.080 172. CR ( 1) C 66 /886. RY*( 4) C 64 0.76 11.33 0.083 172. CR ( 1) C 66 /930. RY*( 2) C 68 0.78 11.13 0.083 172. CR ( 1) C 66 /932. RY*( 4) C 68 0.64 11.45 0.077 172. CR ( 1) C 66 /***. BD*( 1) C 63 - C 64 1.05 10.28 0.093 172. CR ( 1) C 66 /***. BD*( 1) C 68 - C 70 1.08 10.28 0.095 173. CR ( 1) C 68 /907. RY*( 2) C 66 1.34 11.27 0.110 173. CR ( 1) C 68 /952. RY*( 1) C 70 0.83 11.14 0.086 173. CR ( 1) C 68 /953. RY*( 2) C 70 1.73 10.98 0.123 173. CR ( 1) C 68 /***. BD*( 1) C 62 - C 70 1.19 10.26 0.100 173. CR ( 1) C 68 /***. BD*( 1) C 64 - C 66 0.88 10.28 0.085 173. CR ( 1) C 68 /***. BD*( 1) C 70 - C 81 0.91 10.12 0.086 174. CR ( 1) C 70 /849. RY*( 3) C 62 0.67 10.70 0.075 174. CR ( 1) C 70 /930. RY*( 2) C 68 1.28 11.14 0.106 174. CR ( 1) C 70 /***. RY*( 3) C 81 0.60 10.83 0.072 174. CR ( 1) C 70 /***. BD*( 1) P 61 - C 62 1.79 9.96 0.121 174. CR ( 1) C 70 /***. BD*( 1) C 62 - C 63 0.99 10.27 0.091 174. CR ( 1) C 70 /***. BD*( 1) C 66 - C 68 0.93 10.30 0.087 175. CR ( 1) C 71 /865. RY*( 1) C 63 0.98 11.12 0.093 175. CR ( 1) C 71 /***. BD*( 1) C 62 - C 63 0.83 10.27 0.083 175. CR ( 1) C 71 /***. BD*( 1) C 63 - C 64 0.66 10.29 0.074 176. CR ( 1) C 73 /971. RY*( 2) C 71 0.82 10.80 0.084 176. CR ( 1) C 73 /***. RY*( 1) H 76 0.52 10.45 0.066 177. CR ( 1) C 77 /971. RY*( 2) C 71 0.84 10.80 0.085 178. CR ( 1) C 81 /952. RY*( 1) C 70 0.92 11.16 0.091 178. CR ( 1) C 81 /***. RY*( 3) C 83 0.52 10.66 0.066 178. CR ( 1) C 81 /***. BD*( 1) C 62 - C 70 0.86 10.28 0.085 178. CR ( 1) C 81 /***. BD*( 1) C 68 - C 70 0.61 10.29 0.071 179. CR ( 1) C 83 /***. RY*( 2) C 81 0.98 10.78 0.092 179. CR ( 1) C 83 /***. RY*( 1) H 84 0.55 10.59 0.068 180. CR ( 1) C 87 /***. RY*( 3) C 81 0.69 10.81 0.077 180. CR ( 1) C 87 /***. RY*( 1) H 90 0.60 10.72 0.071 181. CR ( 1) C 91 /***. RY*( 2) C 92 1.03 10.94 0.095 181. CR ( 1) C 91 /***. RY*( 4) C 92 0.67 10.93 0.077 181. CR ( 1) C 91 /***. RY*( 2) C 99 1.44 11.00 0.112 181. CR ( 1) C 91 /***. RY*( 4) C 99 0.53 10.84 0.068 181. CR ( 1) C 91 /***. BD*( 1) C 92 - C 93 0.88 10.30 0.086 181. CR ( 1) C 91 /***. BD*( 1) C 92 - C 100 1.18 10.16 0.099 181. CR ( 1) C 91 /***. BD*( 1) C 97 - C 99 0.90 10.30 0.087 181. CR ( 1) C 91 /***. BD*( 1) C 99 - C 110 1.17 10.16 0.098 182. CR ( 1) C 92 /***. RY*( 3) C 91 0.59 10.70 0.071 182. CR ( 1) C 92 /***. RY*( 4) C 91 0.51 11.23 0.068 182. CR ( 1) C 92 /***. RY*( 2) C 93 1.27 11.12 0.106 182. CR ( 1) C 92 /***. RY*( 3) C 100 0.66 10.84 0.076 182. CR ( 1) C 92 /***. BD*( 1) P 61 - C 91 1.82 9.96 0.123 182. CR ( 1) C 92 /***. BD*( 1) C 91 - C 99 1.02 10.27 0.092 182. CR ( 1) C 92 /***. BD*( 1) C 93 - C 95 0.94 10.30 0.088 183. CR ( 1) C 93 /***. RY*( 1) C 92 0.78 11.13 0.083 183. CR ( 1) C 93 /***. RY*( 2) C 92 1.55 10.91 0.116 183. CR ( 1) C 93 /***. RY*( 2) C 95 1.34 11.27 0.110 183. CR ( 1) C 93 /***. BD*( 1) C 91 - C 92 1.19 10.25 0.099 183. CR ( 1) C 93 /***. BD*( 1) C 92 - C 100 0.87 10.12 0.085 183. CR ( 1) C 93 /***. BD*( 1) C 95 - C 97 0.87 10.28 0.085 184. CR ( 1) C 95 /***. RY*( 2) C 93 0.77 11.11 0.083 184. CR ( 1) C 95 /***. RY*( 4) C 93 0.74 11.43 0.082 184. CR ( 1) C 95 /***. RY*( 2) C 97 0.73 11.14 0.080 184. CR ( 1) C 95 /***. RY*( 4) C 97 0.80 11.33 0.085 184. CR ( 1) C 95 /***. BD*( 1) C 92 - C 93 1.08 10.28 0.095 184. CR ( 1) C 95 /***. BD*( 1) C 97 - C 99 1.07 10.28 0.094 185. CR ( 1) C 97 /***. RY*( 2) C 95 1.35 11.27 0.110 185. CR ( 1) C 97 /***. RY*( 1) C 99 0.85 11.08 0.087 185. CR ( 1) C 97 /***. RY*( 2) C 99 1.16 10.97 0.101 185. CR ( 1) C 97 /***. BD*( 1) C 91 - C 99 1.20 10.25 0.100 185. CR ( 1) C 97 /***. BD*( 1) C 93 - C 95 0.87 10.28 0.085 185. CR ( 1) C 97 /***. BD*( 1) C 99 - C 110 0.90 10.13 0.086 186. CR ( 1) C 99 /***. RY*( 2) C 91 0.66 10.88 0.075 186. CR ( 1) C 99 /***. RY*( 3) C 91 0.91 10.70 0.088 186. CR ( 1) C 99 /***. RY*( 2) C 97 1.28 11.15 0.107 186. CR ( 1) C 99 /***. RY*( 3) C 110 0.75 10.88 0.080 186. CR ( 1) C 99 /***. BD*( 1) P 61 - C 91 1.81 9.95 0.123 186. CR ( 1) C 99 /***. BD*( 1) C 91 - C 92 1.02 10.27 0.092 186. CR ( 1) C 99 /***. BD*( 1) C 95 - C 97 0.93 10.30 0.088 187. CR ( 1) C 100 /***. RY*( 1) C 92 0.96 11.14 0.093 187. CR ( 1) C 100 /***. BD*( 1) C 91 - C 92 0.88 10.27 0.086 187. CR ( 1) C 100 /***. BD*( 1) C 92 - C 93 0.59 10.29 0.070 188. CR ( 1) C 102 /***. RY*( 2) C 100 0.58 10.85 0.071 188. CR ( 1) C 102 /***. RY*( 1) H 103 0.58 10.64 0.070 189. CR ( 1) C 106 /***. RY*( 2) C 100 0.94 10.84 0.090 190. CR ( 1) C 110 /***. RY*( 1) C 99 0.88 11.10 0.089 190. CR ( 1) C 110 /***. BD*( 1) C 91 - C 99 0.87 10.27 0.085 190. CR ( 1) C 110 /***. BD*( 1) C 97 - C 99 0.62 10.29 0.072 191. CR ( 1) C 112 /***. RY*( 2) C 110 0.87 10.80 0.086 191. CR ( 1) C 112 /***. RY*( 1) H 115 0.53 10.45 0.067 192. CR ( 1) C 116 /***. RY*( 2) C 110 0.72 10.81 0.079 193. LP ( 1)Sn 1 /198. RY*( 2)Sn 1 0.73 0.89 0.023 193. LP ( 1)Sn 1 /200. RY*( 4)Sn 1 1.33 11.64 0.114 193. LP ( 1)Sn 1 /825. RY*( 1) P 61 0.79 1.67 0.033 193. LP ( 1)Sn 1 /827. RY*( 3) P 61 0.57 0.99 0.022 193. LP ( 1)Sn 1 /***. BD*( 1) P 2 - C 32 1.00 0.46 0.019 193. LP ( 1)Sn 1 /***. BD*( 1) C 41 - H 42 2.39 0.66 0.036 193. LP ( 1)Sn 1 /***. BD*( 1) P 61 - C 91 10.78 0.47 0.064 193. LP ( 1)Sn 1 /***. BD*( 1) C 87 - H 90 0.55 0.66 0.017 194. LP*( 2)Sn 1 /198. RY*( 2)Sn 1 9.71 0.58 0.149 194. LP*( 2)Sn 1 /199. RY*( 3)Sn 1 7.17 0.67 0.137 194. LP*( 2)Sn 1 /200. RY*( 4)Sn 1 15.03 11.33 0.821 194. LP*( 2)Sn 1 /201. RY*( 1) P 2 0.64 0.73 0.043 194. LP*( 2)Sn 1 /203. RY*( 3) P 2 3.06 1.03 0.111 194. LP*( 2)Sn 1 /207. RY*( 7) P 2 1.25 1.10 0.074 194. LP*( 2)Sn 1 /825. RY*( 1) P 61 6.06 1.37 0.179 194. LP*( 2)Sn 1 /827. RY*( 3) P 61 2.91 0.69 0.088 194. LP*( 2)Sn 1 /829. RY*( 5) P 61 6.86 1.53 0.203 194. LP*( 2)Sn 1 /830. RY*( 6) P 61 0.74 0.68 0.044 194. LP*( 2)Sn 1 /832. RY*( 8) P 61 0.90 1.20 0.065 194. LP*( 2)Sn 1 /848. RY*( 2) C 62 2.26 0.99 0.094 194. LP*( 2)Sn 1 /***. RY*( 1) H 82 1.04 0.77 0.056 194. LP*( 2)Sn 1 /***. RY*( 2) C 91 0.97 1.09 0.064 194. LP*( 2)Sn 1 /***. RY*( 1) H 101 1.12 0.72 0.056 194. LP*( 2)Sn 1 /***. RY*( 1) H 108 0.72 0.62 0.042 194. LP*( 2)Sn 1 /***. BD*( 1)Sn 1 - P 2 13.30 0.10 0.069 194. LP*( 2)Sn 1 /***. BD*( 1) P 2 - C 3 0.75 0.15 0.020 194. LP*( 2)Sn 1 /***. BD*( 1) P 2 - C 32 1.20 0.16 0.026 194. LP*( 2)Sn 1 /***. BD*( 1) C 28 - H 29 0.78 0.36 0.033 194. LP*( 2)Sn 1 /***. BD*( 1) P 61 - C 62 1.51 0.17 0.030 194. LP*( 2)Sn 1 /***. BD*( 1) P 61 - C 91 14.25 0.16 0.086 195. LP ( 1) P 2 /194. LP*( 2)Sn 1 0.87 0.37 0.017 195. LP ( 1) P 2 /197. RY*( 1)Sn 1 0.82 0.86 0.024 195. LP ( 1) P 2 /***. BD*( 1)Sn 1 - P 2 0.59 0.47 0.015 195. LP ( 1) P 2 /***. BD*( 1)Sn 1 - P 61 0.72 0.30 0.013 195. LP ( 1) P 2 /***. BD*( 1) C 3 - C 11 5.08 0.87 0.061 195. LP ( 1) P 2 /***. BD*( 1) C 12 - H 13 1.39 0.75 0.030 195. LP ( 1) P 2 /***. BD*( 1) C 32 - C 33 2.80 0.87 0.045 195. LP ( 1) P 2 /***. BD*( 2) C 32 - C 40 2.04 0.37 0.026 195. LP ( 1) P 2 /***. BD*( 1) C 51 - H 52 0.73 0.77 0.022 195. LP ( 1) P 2 /***. BD*( 1) P 61 - C 62 0.63 0.54 0.017 196. LP ( 1) P 61 /194. LP*( 2)Sn 1 160.39 0.39 0.222 196. LP ( 1) P 61 /197. RY*( 1)Sn 1 0.75 0.87 0.026 196. LP ( 1) P 61 /198. RY*( 2)Sn 1 3.27 0.97 0.056 196. LP ( 1) P 61 /199. RY*( 3)Sn 1 5.46 1.05 0.076 196. LP ( 1) P 61 /200. RY*( 4)Sn 1 17.05 11.72 0.446 196. LP ( 1) P 61 /201. RY*( 1) P 2 1.16 1.12 0.036 196. LP ( 1) P 61 /202. RY*( 2) P 2 0.64 1.17 0.027 196. LP ( 1) P 61 /203. RY*( 3) P 2 4.62 1.42 0.081 196. LP ( 1) P 61 /207. RY*( 7) P 2 1.73 1.49 0.051 196. LP ( 1) P 61 /825. RY*( 1) P 61 4.97 1.75 0.093 196. LP ( 1) P 61 /827. RY*( 3) P 61 2.19 1.07 0.048 196. LP ( 1) P 61 /829. RY*( 5) P 61 4.79 1.92 0.096 196. LP ( 1) P 61 /832. RY*( 8) P 61 0.51 1.58 0.028 196. LP ( 1) P 61 /988. RY*( 1) H 72 0.54 1.10 0.024 196. LP ( 1) P 61 /***. RY*( 1) H 108 0.66 1.00 0.026 196. LP ( 1) P 61 /***. BD*( 1)Sn 1 - P 2 7.79 0.49 0.061 196. LP ( 1) P 61 /***. BD*( 1)Sn 1 - P 61 3.05 0.31 0.030 196. LP ( 1) P 61 /***. BD*( 1) P 61 - C 91 1.53 0.55 0.028 196. LP ( 1) P 61 /***. BD*( 1) C 62 - C 63 1.39 0.87 0.034 196. LP ( 1) P 61 /***. BD*( 1) C 62 - C 70 0.79 0.87 0.026 196. LP ( 1) P 61 /***. BD*( 2) C 62 - C 70 2.13 0.37 0.025 196. LP ( 1) P 61 /***. BD*( 1) C 91 - C 99 3.14 0.86 0.051 ***. BD*( 1)Sn 1 - P 61 /194. LP*( 2)Sn 1 6.10 0.07 0.037 ***. BD*( 1)Sn 1 - P 61 /***. BD*( 1) C 41 - H 42 1.14 0.43 0.070 ***. BD*( 1)Sn 1 - P 61 /***. BD*( 2) C 62 - C 70 0.63 0.06 0.011 ***. BD*( 1)Sn 1 - P 61 /***. BD*( 2) C 91 - C 92 1.87 0.06 0.019 ***. BD*( 2) C 3 - C 11 /307. RY*( 3) C 9 0.56 0.55 0.035 ***. BD*( 2) C 3 - C 11 /330. RY*( 3) C 11 1.12 0.83 0.062 ***. BD*( 2) C 3 - C 11 /***. BD*( 1)Sn 1 - P 2 0.58 0.11 0.015 ***. BD*( 2) C 3 - C 11 /***. BD*( 1) P 2 - C 32 1.13 0.16 0.026 ***. BD*( 2) C 3 - C 11 /***. BD*( 1) C 22 - C 24 1.46 0.32 0.043 ***. BD*( 2) C 3 - C 11 /***. BD*( 1) C 22 - C 28 1.20 0.31 0.039 ***. BD*( 2) C 4 - C 5 /261. RY*( 3) C 5 1.64 0.74 0.075 ***. BD*( 2) C 4 - C 5 /***. BD*( 1) C 12 - C 14 1.57 0.31 0.046 ***. BD*( 2) C 4 - C 5 /***. BD*( 1) C 12 - C 18 0.60 0.31 0.029 ***. BD*( 2) C 7 - C 9 /284. RY*( 3) C 7 2.29 0.53 0.076 ***. BD*( 2) C 7 - C 9 /307. RY*( 3) C 9 1.80 0.55 0.068 ***. BD*( 2) C 32 - C 40 /608. RY*( 3) C 38 0.56 0.54 0.035 ***. BD*( 2) C 32 - C 40 /631. RY*( 3) C 40 0.73 0.98 0.054 ***. BD*( 2) C 32 - C 40 /***. BD*( 1) P 2 - C 3 1.87 0.15 0.032 ***. BD*( 2) C 32 - C 40 /***. BD*( 1) C 51 - C 53 1.43 0.32 0.042 ***. BD*( 2) C 32 - C 40 /***. BD*( 1) C 51 - C 57 1.18 0.32 0.038 ***. BD*( 2) C 33 - C 34 /543. RY*( 2) C 33 0.61 0.77 0.046 ***. BD*( 2) C 33 - C 34 /562. RY*( 3) C 34 1.55 0.79 0.075 ***. BD*( 2) C 33 - C 34 /***. BD*( 1) C 41 - C 43 1.58 0.31 0.046 ***. BD*( 2) C 33 - C 34 /***. BD*( 1) C 41 - C 47 0.77 0.30 0.032 ***. BD*( 2) C 36 - C 38 /585. RY*( 3) C 36 2.53 0.51 0.078 ***. BD*( 2) C 36 - C 38 /608. RY*( 3) C 38 1.95 0.54 0.070 ***. BD*( 1) P 61 - C 91 /198. RY*( 2)Sn 1 0.76 0.42 0.069 ***. BD*( 1) P 61 - C 91 /825. RY*( 1) P 61 0.71 1.20 0.109 ***. BD*( 1) P 61 - C 91 /826. RY*( 2) P 61 2.22 0.67 0.145 ***. BD*( 1) P 61 - C 91 /***. BD*( 1) C 92 - C 93 0.52 0.33 0.046 ***. BD*( 1) P 61 - C 91 /***. BD*( 1) C 92 - C 100 0.89 0.19 0.043 ***. BD*( 1) P 61 - C 91 /***. BD*( 1) C 97 - C 99 0.51 0.33 0.045 ***. BD*( 1) P 61 - C 91 /***. BD*( 1) C 99 - C 110 0.84 0.19 0.043 ***. BD*( 2) C 62 - C 70 /848. RY*( 2) C 62 0.69 1.00 0.052 ***. BD*( 2) C 62 - C 70 /931. RY*( 3) C 68 0.61 0.59 0.038 ***. BD*( 2) C 62 - C 70 /954. RY*( 3) C 70 1.48 0.74 0.066 ***. BD*( 2) C 62 - C 70 /***. BD*( 1) P 61 - C 91 1.95 0.18 0.033 ***. BD*( 2) C 62 - C 70 /***. BD*( 1) C 81 - C 83 1.17 0.31 0.037 ***. BD*( 2) C 62 - C 70 /***. BD*( 1) C 81 - C 87 1.60 0.31 0.044 ***. BD*( 2) C 63 - C 64 /885. RY*( 3) C 64 2.12 0.58 0.077 ***. BD*( 2) C 63 - C 64 /***. BD*( 1) C 71 - C 73 1.50 0.31 0.046 ***. BD*( 2) C 63 - C 64 /***. BD*( 1) C 71 - C 77 1.15 0.31 0.041 ***. BD*( 2) C 66 - C 68 /908. RY*( 3) C 66 2.43 0.52 0.077 ***. BD*( 2) C 66 - C 68 /931. RY*( 3) C 68 1.60 0.58 0.067 ***. BD*( 2) C 91 - C 92 /194. LP*( 2)Sn 1 1.64 0.01 0.006 ***. BD*( 2) C 91 - C 92 /***. RY*( 3) C 92 1.03 0.84 0.058 ***. BD*( 2) C 91 - C 92 /***. RY*( 3) C 93 0.58 0.54 0.035 ***. BD*( 2) C 91 - C 92 /***. BD*( 1) P 61 - C 62 1.46 0.18 0.030 ***. BD*( 2) C 91 - C 92 /***. BD*( 1) C 100 - C 102 1.41 0.32 0.041 ***. BD*( 2) C 91 - C 92 /***. BD*( 1) C 100 - C 106 1.26 0.32 0.039 ***. BD*( 2) C 93 - C 95 /***. RY*( 3) C 93 1.93 0.54 0.070 ***. BD*( 2) C 93 - C 95 /***. RY*( 3) C 95 2.40 0.52 0.077 ***. BD*( 2) C 97 - C 99 /***. RY*( 3) C 97 2.24 0.57 0.078 ***. BD*( 2) C 97 - C 99 /***. BD*( 1) C 110 - C 112 1.51 0.31 0.046 ***. BD*( 2) C 97 - C 99 /***. BD*( 1) C 110 - C 116 1.17 0.31 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C48H68P2Sn) 1. BD ( 1)Sn 1 - P 2 1.88510 -0.28907 1455(v),1517(v),1486(v) 194(g),1453(v),1499(r) 828(v),754(r),226(v),1452(g) 525(v),1485(v),825(v) 2. BD ( 1)Sn 1 - P 61 1.85337 -0.17419 1552(v),1519(v),1520(v) 1542(r),1499(r),1551(v) 1521(v),1533(r),194(g) 988(r),1553(v),1565(r) 1378(r),1452(v),1574(r) 1077(r),1289(r) 3. BD ( 1) P 2 - C 3 1.95236 -0.47112 1456(v),1465(v),241(v) 328(v),1454(g),1485(v) 1487(v),1453(g),1452(g) 526(v),1450(v),194(v) 4. BD ( 1) P 2 - C 32 1.95596 -0.48251 1497(v),1488(v),542(v) 629(v),1485(g),1453(v) 1486(g),1455(v),223(v) 225(v),1451(g) 5. BD ( 1) C 3 - C 4 1.96682 -0.60855 1466(v),1456(g),1454(g) 1458(g),1459(v),328(v) 1451(g),1469(v),346(v) 264(v),259(v),330(v),329(v) 6. BD ( 1) C 3 - C 11 1.96966 -0.61324 1465(g),1458(v),1453(g) 1466(g),1464(v),241(v) 1451(g),243(v),435(v) 1478(v),305(v) 7. BD ( 2) C 3 - C 11 1.65332 -0.21320 1457(v),1463(v),1477(v) 1478(v),307(v),1452(v) 201(v),242(v),194(r) 8. BD ( 1) C 4 - C 5 1.96729 -0.61149 1451(v),1453(g),1460(g) 1461(v),1458(g),283(v) 346(v),1459(g),1467(v) 282(v),223(v),224(v),274(g) 9. BD ( 2) C 4 - C 5 1.65572 -0.21130 1463(v),1455(v),1468(v) 284(v),1467(v),1469(v) 10. BD ( 1) C 4 - C 12 1.96607 -0.53850 1454(v),1453(g),1460(v) 1456(g),259(v),1471(v) 223(v),1468(g),370(v) 1469(g),1474(v),1467(g) 11. BD ( 1) C 5 - H 6 1.97658 -0.44579 1453(v),1462(v),241(v) 282(v),1456(g),1461(v) 12. BD ( 1) C 5 - C 7 1.97639 -0.61771 1456(g),1458(v),1462(g) 1464(v),306(v),243(v) 1459(g),1461(g),241(v) 305(v),242(v) 13. BD ( 1) C 7 - H 8 1.97929 -0.44928 1465(v),1456(v),259(v) 305(v),266(v),1459(v) 1464(v) 14. BD ( 1) C 7 - C 9 1.97671 -0.62019 1465(g),1466(v),1460(g) 1459(v),329(v),260(v) 1464(g),1461(g),328(v) 259(v) 15. BD ( 2) C 7 - C 9 1.66770 -0.21477 1455(v),1457(v),261(v) 16. BD ( 1) C 9 - H 10 1.97669 -0.44611 1454(v),1460(v),328(v) 282(v),1465(g),1461(v) 17. BD ( 1) C 9 - C 11 1.96581 -0.60827 1451(v),1454(g),1462(g) 1461(v),1466(g),435(v) 283(v),1464(g),223(v) 1476(v),282(v),320(g) 18. BD ( 1) C 11 - C 22 1.96608 -0.53688 1454(g),1453(v),1462(v) 1465(g),223(v),305(v) 1480(v),1483(v),1477(g) 1478(g),1476(g),459(v) 19. BD ( 1) C 12 - H 13 1.95386 -0.41647 1456(v),1475(v),1470(v) 1457(v),243(v),1451(r) 20. BD ( 1) C 12 - C 14 1.96606 -0.52682 1457(v),1473(v),1458(g) 402(v),242(v),1467(g) 1469(g),243(v),1453(v) 1456(v) 21. BD ( 1) C 12 - C 18 1.97638 -0.53366 1453(v),1472(v),1458(g) 369(v),242(v),1467(g) 1468(g),364(v),1457(v) 1474(g) 22. BD ( 1) C 14 - H 15 1.98841 -0.43327 1467(v),346(v) 23. BD ( 1) C 14 - H 16 1.98443 -0.43516 1458(v),347(v) 24. BD ( 1) C 14 - H 17 1.97752 -0.43651 1469(v),1450(r) 25. BD ( 1) C 18 - H 19 1.98706 -0.43463 1468(v),346(v),348(v) 26. BD ( 1) C 18 - H 20 1.98556 -0.43390 1458(v) 27. BD ( 1) C 18 - H 21 1.98834 -0.43693 1467(v),347(v) 28. BD ( 1) C 22 - H 23 1.95967 -0.42260 1465(v),1484(v),1479(v) 194(r),1466(g) 29. BD ( 1) C 22 - C 24 1.96849 -0.52344 1455(v),1482(v),1454(v) 1466(g),330(v),1476(g) 491(v),1478(g),453(v) 30. BD ( 1) C 22 - C 28 1.97135 -0.52643 1455(v),1454(v),1481(v) 1466(g),458(v),329(v) 1476(g),1477(g),453(v) 31. BD ( 1) C 24 - H 25 1.98742 -0.42757 1476(v) 32. BD ( 1) C 24 - H 26 1.98528 -0.42601 1466(v),436(v) 33. BD ( 1) C 24 - H 27 1.98666 -0.42571 1478(v),435(v) 34. BD ( 1) C 28 - H 29 1.98364 -0.43278 1477(v),435(v),194(r) 35. BD ( 1) C 28 - H 30 1.98571 -0.43222 1466(v) 36. BD ( 1) C 28 - H 31 1.98815 -0.43475 1476(v),436(v) 37. BD ( 1) C 32 - C 33 1.96841 -0.61429 1498(v),1488(g),1486(g) 1490(g),1491(v),629(v) 1452(g),1501(v),647(v) 631(v),565(v),558(g),560(v) 38. BD ( 1) C 32 - C 40 1.96751 -0.61021 1490(v),1497(g),1485(g) 1498(g),1496(v),542(v) 1452(g),544(v),1449(v) 736(v),1510(v) 39. BD ( 2) C 32 - C 40 1.64724 -0.21122 1489(v),1495(v),1509(v) 1510(v),1451(v),608(v) 543(v),202(v) 40. BD ( 1) C 33 - C 34 1.96363 -0.61083 1452(v),1485(g),1492(g) 1493(v),1490(g),584(v) 647(v),1491(g),1499(v) 524(v),583(v),525(v),576(g) 41. BD ( 2) C 33 - C 34 1.66190 -0.21244 1495(v),1487(v),1500(v) 585(v),1501(v),1499(v) 42. BD ( 1) C 33 - C 41 1.96561 -0.54725 1485(g),1486(v),1492(v) 1488(g),524(v),560(v) 1503(v),1500(g),1499(g) 1501(g),1506(v),671(v) 43. BD ( 1) C 34 - H 35 1.97651 -0.44744 1485(v),1494(v),542(v) 583(v),1488(g),1493(v) 44. BD ( 1) C 34 - C 36 1.97611 -0.61917 1488(g),1490(v),1494(g) 1496(v),544(v),607(v) 1491(g),1493(g),542(v) 606(v) 45. BD ( 1) C 36 - H 37 1.97894 -0.44949 1488(v),1497(v),560(v) 606(v),567(v),1491(v) 1496(v) 46. BD ( 1) C 36 - C 38 1.97649 -0.61994 1497(g),1498(v),1492(g) 1491(v),561(v),630(v) 1496(g),1493(g),629(v) 560(v),631(v) 47. BD ( 2) C 36 - C 38 1.66632 -0.21453 1487(v),1489(v),562(v) 48. BD ( 1) C 38 - H 39 1.97609 -0.44566 1486(v),1492(v),629(v) 583(v),1497(g),1493(v) 49. BD ( 1) C 38 - C 40 1.96575 -0.60945 1452(v),1486(g),1494(g) 1493(v),1498(g),736(v) 584(v),1496(g),1508(v) 524(v),583(v),622(g),525(v) 50. BD ( 1) C 40 - C 51 1.96569 -0.53369 1485(v),1494(v),1486(g) 1497(g),524(v),606(v) 1512(v),1515(v),1509(g) 1510(g),1508(g),760(v) 793(v) 51. BD ( 1) C 41 - H 42 1.93719 -0.43234 1450(r),1488(v),1507(v) 1502(v),1449(r),200(r) 544(v),1489(v),1452(r) 52. BD ( 1) C 41 - C 43 1.96681 -0.53580 1489(v),1505(v),1490(g) 543(v),1499(g),703(v) 1501(g),1485(v),1503(g) 53. BD ( 1) C 41 - C 47 1.97584 -0.53981 1485(v),1504(v),1490(g) 670(v),1499(g),1500(g) 543(v),544(v),1489(v),665(v) 54. BD ( 1) C 43 - H 44 1.98466 -0.43444 1499(v) 55. BD ( 1) C 43 - H 45 1.98312 -0.43796 1490(v) 56. BD ( 1) C 43 - H 46 1.98394 -0.43399 1501(v),649(v) 57. BD ( 1) C 47 - H 48 1.98716 -0.44072 1500(v),649(v),647(v) 58. BD ( 1) C 47 - H 49 1.98486 -0.44048 1490(v) 59. BD ( 1) C 47 - H 50 1.98689 -0.44262 1499(v),648(v) 60. BD ( 1) C 51 - H 52 1.95667 -0.41528 1497(v),1516(v),1511(v) 1449(r),1452(r) 61. BD ( 1) C 51 - C 53 1.96952 -0.52207 1487(v),1486(v),1514(v) 631(v),1498(g),792(v) 1508(g),1510(g) 62. BD ( 1) C 51 - C 57 1.97110 -0.52444 1487(v),1486(v),1513(v) 1498(g),630(v),759(v),754(v) 1508(g),1509(g) 63. BD ( 1) C 53 - H 54 1.98745 -0.42602 1508(v),737(v) 64. BD ( 1) C 53 - H 55 1.98520 -0.42414 1498(v),737(v) 65. BD ( 1) C 53 - H 56 1.98649 -0.42433 1510(v),736(v) 66. BD ( 1) C 57 - H 58 1.98737 -0.42822 1509(v),736(v) 67. BD ( 1) C 57 - H 59 1.98569 -0.42895 1498(v) 68. BD ( 1) C 57 - H 60 1.98790 -0.43181 1508(v),737(v) 69. BD ( 1) P 61 - C 62 1.95585 -0.50548 194(v),1522(v),1531(v) 865(v),952(v),1520(g) 1519(g),1149(v),1551(v) 1552(v),198(v) 70. BD ( 1) P 61 - C 91 1.95558 -0.51367 1562(v),1554(v),194(v) 1166(v),1253(v),1553(g) 1551(g),1521(v),848(v) 1520(v),1517(g) 71. BD ( 1) C 62 - C 63 1.96738 -0.61750 1532(v),1520(g),1522(g) 1524(g),1525(v),1517(g) 952(v),953(v),970(v),1535(v) 883(v) 72. BD ( 1) C 62 - C 70 1.96758 -0.61911 1519(g),1531(g),1524(v) 1532(g),1530(v),1517(g) 865(v),867(v),1543(v) 1059(v),929(v) 73. BD ( 2) C 62 - C 70 1.65715 -0.22010 1523(v),1529(v),1518(v) 1544(v),1543(v),931(v) 826(v),867(v) 74. BD ( 1) C 63 - C 64 1.96619 -0.61734 1517(v),1519(g),1526(g) 1527(v),1524(g),970(v) 907(v),1525(g),847(v) 1533(v),906(v),899(g) 75. BD ( 2) C 63 - C 64 1.64740 -0.21730 1529(v),1521(v),1534(v) 1535(v),908(v) 76. BD ( 1) C 63 - C 71 1.96565 -0.54296 1520(v),1519(g),1526(v) 1522(g),847(v),883(v) 1537(v),1540(v),1535(g) 1534(g),1533(g),994(v) 1027(v) 77. BD ( 1) C 64 - H 65 1.97662 -0.45186 1519(v),1528(v),865(v) 906(v),1522(g),1527(v) 78. BD ( 1) C 64 - C 66 1.97658 -0.62528 1522(g),1524(v),1528(g) 1530(v),930(v),866(v),865(v) 1525(g),1527(g),929(v) 79. BD ( 1) C 66 - H 67 1.97923 -0.45562 1531(v),1522(v),883(v) 929(v),1530(v),1525(v) 936(v),890(v) 80. BD ( 1) C 66 - C 68 1.97668 -0.62643 1531(g),1532(v),1526(g) 1525(v),953(v),884(v) 1530(g),1527(g),952(v) 883(v) 81. BD ( 2) C 66 - C 68 1.66216 -0.22097 1521(v),1523(v),885(v) 82. BD ( 1) C 68 - H 69 1.97651 -0.45269 1520(v),1526(v),952(v) 906(v),1531(g),1527(v) 83. BD ( 1) C 68 - C 70 1.96582 -0.61658 1517(v),1520(g),1528(g) 1527(v),1532(g),907(v) 1059(v),1530(g),1542(v) 847(v),906(v),943(g) 84. BD ( 1) C 70 - C 81 1.96619 -0.54615 1519(v),1528(v),1520(g) 1531(g),847(v),929(v) 1549(v),1546(v),1544(g) 1543(g),1542(g),1115(v) 85. BD ( 1) C 71 - H 72 1.95666 -0.41963 1522(v),1541(v),1536(v) 1450(r),1517(r) 86. BD ( 1) C 71 - C 73 1.96793 -0.52695 1523(v),1539(v),867(v) 1519(v),1524(g),1026(v) 1533(g),1535(g) 87. BD ( 1) C 71 - C 77 1.97178 -0.53092 1519(v),1523(v),1538(v) 1524(g),866(v),993(v),988(v) 1533(g),1534(g) 88. BD ( 1) C 73 - H 74 1.98735 -0.43056 1533(v) 89. BD ( 1) C 73 - H 75 1.98497 -0.42899 1524(v),971(v) 90. BD ( 1) C 73 - H 76 1.98648 -0.43000 1535(v),970(v) 91. BD ( 1) C 77 - H 78 1.98782 -0.43282 1534(v),970(v) 92. BD ( 1) C 77 - H 79 1.98500 -0.43375 1524(v) 93. BD ( 1) C 77 - H 80 1.98765 -0.43654 1533(v),971(v) 94. BD ( 1) C 81 - H 82 1.96164 -0.42856 1531(v),1547(v),1548(v) 1517(r),953(v) 95. BD ( 1) C 81 - C 83 1.97202 -0.53536 1520(v),1521(v),1550(v) 1532(g),1115(v),1542(g) 1544(g),953(v),1077(v) 954(v) 96. BD ( 1) C 81 - C 87 1.96880 -0.53437 1521(v),1545(v),1520(v) 954(v),1532(g),1082(v) 1542(g),1543(g) 97. BD ( 1) C 83 - H 84 1.98645 -0.44288 1544(v),1059(v) 98. BD ( 1) C 83 - H 85 1.98524 -0.43894 1532(v) 99. BD ( 1) C 83 - H 86 1.98811 -0.44157 1542(v),1060(v) 100. BD ( 1) C 87 - H 88 1.98726 -0.43882 1542(v),1061(v) 101. BD ( 1) C 87 - H 89 1.98510 -0.43797 1532(v),1060(v) 102. BD ( 1) C 87 - H 90 1.98081 -0.43891 1543(v),1061(v),1449(r) 1059(v) 103. BD ( 1) C 91 - C 92 1.96806 -0.62051 1564(v),1553(g),1554(g) 1555(g),1556(v),1518(g) 1253(v),1271(v),1254(v) 1184(v) 104. BD ( 2) C 91 - C 92 1.65481 -0.21997 1563(v),1558(v),1566(v) 1517(v),1450(v),1567(v) 1186(v),1255(v),826(v) 105. BD ( 1) C 91 - C 99 1.96811 -0.61960 1555(v),1551(g),1562(g) 1564(g),1561(v),1518(g) 1166(v),1167(v),1360(v) 1576(v),1230(v) 106. BD ( 1) C 92 - C 93 1.96481 -0.61467 1518(v),1551(g),1557(g) 1559(v),1555(g),1271(v) 1208(v),1556(g),1565(v) 1148(v),1207(v),1199(g) 1150(v) 107. BD ( 1) C 92 - C 100 1.96569 -0.54132 1557(v),1553(v),1551(g) 1554(g),1148(v),1184(v) 1569(v),1571(v),1567(g) 1566(g),1565(g),1295(v) 1328(v) 108. BD ( 1) C 93 - H 94 1.97602 -0.45121 1551(v),1560(v),1166(v) 1207(v),1554(g),1559(v) 109. BD ( 1) C 93 - C 95 1.97673 -0.62620 1554(g),1555(v),1560(g) 1561(v),1231(v),1167(v) 1556(g),1559(g),1166(v) 1230(v),1168(v) 110. BD ( 2) C 93 - C 95 1.65940 -0.22015 1552(v),1563(v),1232(v) 111. BD ( 1) C 95 - H 96 1.97912 -0.45521 1554(v),1562(v),1230(v) 1184(v),1556(v),1561(v) 1191(v),1237(v) 112. BD ( 1) C 95 - C 97 1.97657 -0.62582 1562(g),1564(v),1557(g) 1556(v),1254(v),1185(v) 1561(g),1559(g),1253(v) 1184(v) 113. BD ( 1) C 97 - H 98 1.97595 -0.45189 1553(v),1557(v),1253(v) 1207(v),1562(g),1559(v) 114. BD ( 1) C 97 - C 99 1.96459 -0.61642 1518(v),1553(g),1560(g) 1559(v),1564(g),1360(v) 1208(v),1561(g),1574(v) 1148(v),1207(v),1247(g) 115. BD ( 2) C 97 - C 99 1.65247 -0.21769 1558(v),1552(v),1575(v) 1576(v),1209(v) 116. BD ( 1) C 99 - C 110 1.96576 -0.54436 1553(g),1560(v),1551(v) 1562(g),1148(v),1230(v) 1578(v),1581(v),1575(g) 1576(g),1574(g),1384(v) 117. BD ( 1) C 100 - H 101 1.96169 -0.41907 1554(v),1573(v),1570(v) 1517(r),1518(r),1167(v) 118. BD ( 1) C 100 - C 102 1.96969 -0.52722 1552(v),1551(v),1572(v) 1555(g),1327(v),1167(v) 1565(g),1567(g),1289(v) 119. BD ( 1) C 100 - C 106 1.96885 -0.52432 1552(v),1551(v),1568(v) 1168(v),1555(g),1294(v) 1565(g),1566(g) 120. BD ( 1) C 102 - H 103 1.98658 -0.43775 1567(v),1271(v),1273(v) 121. BD ( 1) C 102 - H 104 1.98454 -0.43406 1555(v),1272(v) 122. BD ( 1) C 102 - H 105 1.98749 -0.43501 1565(v),1272(v),1273(v) 123. BD ( 1) C 106 - H 107 1.98403 -0.43045 1555(v) 124. BD ( 1) C 106 - H 108 1.98520 -0.42692 1566(v),1271(v) 125. BD ( 1) C 106 - H 109 1.98776 -0.43172 1565(v),1272(v) 126. BD ( 1) C 110 - H 111 1.96014 -0.42736 1562(v),1582(v),1577(v) 1518(r),1254(v),1564(g) 127. BD ( 1) C 110 - C 112 1.96814 -0.52736 1563(v),1580(v),1255(v) 1553(v),1564(g),1416(v) 1574(g),1576(g) 128. BD ( 1) C 110 - C 116 1.97071 -0.53014 1553(v),1579(v),1563(v) 1564(g),1383(v),1574(g) 1254(v),1378(v),1575(g) 129. BD ( 1) C 112 - H 113 1.98687 -0.43129 1574(v),1361(v) 130. BD ( 1) C 112 - H 114 1.98454 -0.43111 1564(v),1361(v) 131. BD ( 1) C 112 - H 115 1.98698 -0.43182 1576(v),1360(v) 132. BD ( 1) C 116 - H 117 1.98713 -0.43596 1575(v),1360(v),1362(v) 133. BD ( 1) C 116 - H 118 1.98492 -0.43531 1564(v) 134. BD ( 1) C 116 - H 119 1.98779 -0.43736 1574(v),1361(v) 135. CR ( 1) P 2 2.00000 -75.24808 136. CR ( 2) P 2 1.99878 -7.09999 1485(v),1454(v),197(v) 1453(v),524(v),223(v) 1486(v),1449(g) 137. CR ( 3) P 2 1.99983 -4.53193 138. CR ( 4) P 2 1.99987 -4.53024 139. CR ( 5) P 2 1.99985 -4.53197 140. CR ( 1) C 3 1.99874 -9.76995 329(v),1466(v),1458(v) 1456(v),1465(v),243(v) 331(v),242(v),244(v) 141. CR ( 1) C 4 1.99883 -9.76021 1451(v),224(v),260(v) 1454(v),1460(v),348(v) 1453(g) 142. CR ( 1) C 5 1.99895 -9.74744 243(v),283(v),1453(v) 1458(v),241(v),1462(v) 143. CR ( 1) C 7 1.99906 -9.75441 1465(v),1456(v),308(v) 306(v),260(v),262(v) 144. CR ( 1) C 9 1.99896 -9.74777 283(v),329(v),1454(v) 1466(v),1460(v),328(v) 145. CR ( 1) C 11 1.99882 -9.76025 1451(v),224(v),306(v) 1453(v),1462(v),437(v) 1454(g) 146. CR ( 1) C 12 1.99908 -9.76663 241(v),1453(v),1456(v) 404(v) 147. CR ( 1) C 14 1.99925 -9.75176 348(v) 148. CR ( 1) C 18 1.99927 -9.75063 347(v),346(v) 149. CR ( 1) C 22 1.99909 -9.76521 1454(v),328(v),1465(v) 150. CR ( 1) C 24 1.99926 -9.74190 436(v),486(v) 151. CR ( 1) C 28 1.99928 -9.74920 436(v) 152. CR ( 1) C 32 1.99871 -9.77422 544(v),1490(v),1498(v) 630(v),1488(v),1497(v) 632(v) 153. CR ( 1) C 33 1.99881 -9.76269 1452(v),561(v),525(v) 1486(v),1492(v),649(v) 154. CR ( 1) C 34 1.99896 -9.74909 544(v),584(v),1485(v),542(v) 1490(v),1494(v) 155. CR ( 1) C 36 1.99906 -9.75328 1497(v),1488(v),609(v) 607(v),561(v),563(v) 156. CR ( 1) C 38 1.99896 -9.74712 584(v),1486(v),631(v) 1498(v),1492(v),630(v) 629(v) 157. CR ( 1) C 40 1.99884 -9.76133 1452(v),607(v),525(v) 1485(v),1494(v),738(v) 158. CR ( 1) C 41 1.99909 -9.77660 542(v),1485(v),1488(v) 672(v) 159. CR ( 1) C 43 1.99924 -9.74982 160. CR ( 1) C 47 1.99926 -9.75638 648(v),647(v) 161. CR ( 1) C 51 1.99909 -9.76323 629(v),1486(v),1497(v) 162. CR ( 1) C 53 1.99925 -9.74052 737(v),787(v) 163. CR ( 1) C 57 1.99926 -9.74611 737(v) 164. CR ( 1) P 61 2.00000 -75.27516 194(v) 165. CR ( 2) P 61 1.99849 -7.12154 194(v),198(v),1520(v) 1551(v),1519(v),1553(v) 1148(v),847(v) 166. CR ( 3) P 61 1.99980 -4.54888 194(v) 167. CR ( 4) P 61 1.99980 -4.54891 168. CR ( 5) P 61 1.99979 -4.54901 169. CR ( 1) C 62 1.99870 -9.77945 953(v),1532(v),1524(v) 1522(v),866(v),1531(v) 955(v),868(v) 170. CR ( 1) C 63 1.99882 -9.76676 1517(v),884(v),849(v) 1520(v),1526(v),972(v) 848(v) 171. CR ( 1) C 64 1.99895 -9.75418 907(v),1519(v),866(v),867(v) 1524(v),1528(v),865(v) 172. CR ( 1) C 66 1.99906 -9.76188 1531(v),1522(v),930(v) 886(v),884(v),932(v) 173. CR ( 1) C 68 1.99896 -9.75491 953(v),907(v),1520(v) 1532(v),1526(v),952(v) 174. CR ( 1) C 70 1.99884 -9.77030 1517(v),930(v),1519(v) 1528(v),849(v),1061(v) 175. CR ( 1) C 71 1.99908 -9.76742 865(v),1519(v),1522(v) 176. CR ( 1) C 73 1.99925 -9.74533 971(v),1021(v) 177. CR ( 1) C 77 1.99926 -9.75052 971(v) 178. CR ( 1) C 81 1.99910 -9.77466 952(v),1520(v),1531(v) 1084(v) 179. CR ( 1) C 83 1.99926 -9.75582 1060(v),1100(v) 180. CR ( 1) C 87 1.99927 -9.75504 1061(v),1143(v) 181. CR ( 1) C 91 1.99867 -9.78394 1254(v),1555(v),1564(v) 1167(v),1562(v),1554(v) 1169(v),1256(v) 182. CR ( 1) C 92 1.99882 -9.76990 1518(v),1185(v),1553(v) 1557(v),1273(v),1150(v) 1151(v) 183. CR ( 1) C 93 1.99896 -9.75367 1167(v),1208(v),1551(v) 1555(v),1560(v),1166(v) 184. CR ( 1) C 95 1.99905 -9.76041 1554(v),1562(v),1233(v) 1185(v),1187(v),1231(v) 185. CR ( 1) C 97 1.99896 -9.75378 1208(v),1553(v),1254(v) 1564(v),1557(v),1253(v) 186. CR ( 1) C 99 1.99882 -9.76931 1518(v),1231(v),1551(v) 1560(v),1150(v),1362(v) 1149(v) 187. CR ( 1) C 100 1.99910 -9.76932 1166(v),1551(v),1554(v) 188. CR ( 1) C 102 1.99925 -9.75070 1272(v),1312(v) 189. CR ( 1) C 106 1.99926 -9.74482 1272(v) 190. CR ( 1) C 110 1.99909 -9.77062 1553(v),1253(v),1562(v) 191. CR ( 1) C 112 1.99925 -9.74605 1361(v),1411(v) 192. CR ( 1) C 116 1.99926 -9.75099 1361(v) 193. LP ( 1)Sn 1 1.91868 -0.28106 1518(v),1499(r),200(g) 1452(v),825(v),198(g),827(v) 1550(r) 194. LP*( 2)Sn 1 0.40270 0.02161 200(g),1449(g),1518(v) 1489(r),198(g),199(g),829(v) 825(v),1450(g),203(v),827(v) 848(r),1455(r),1517(v) 207(v),1289(r),1452(v) 1077(r),1149(r),832(v) 1552(r),1482(r),830(v) 1350(r),1451(v),1457(r) 201(v),1487(r) 195. LP ( 1) P 2 1.87935 -0.35138 1454(v),1485(v),1487(v) 1467(r),194(v),197(v) 1508(r),1450(v),1517(r) 1449(g) 196. LP ( 1) P 61 1.60054 -0.36368 194(v),200(v),1449(v),199(v) 825(g),829(g),203(r),198(v) 1553(v),1450(g),827(g) 207(r),1521(v),1518(g) 1519(v),201(r),1520(v) 197(v),1350(r),202(r),988(r) 832(g) 197. RY*( 1)Sn 1 0.00298 0.50787 198. RY*( 2)Sn 1 0.00227 0.60477 199. RY*( 3)Sn 1 0.00091 0.68813 200. RY*( 4)Sn 1 0.00037 11.35610 201. RY*( 1) P 2 0.00659 0.75440 202. RY*( 2) P 2 0.00444 0.81122 203. RY*( 3) P 2 0.00370 1.05213 204. RY*( 4) P 2 0.00240 0.71482 205. RY*( 5) P 2 0.00212 0.94189 206. RY*( 6) P 2 0.00170 0.78163 207. RY*( 7) P 2 0.00084 1.12395 208. RY*( 8) P 2 0.00063 1.34318 209. RY*( 9) P 2 0.00038 3.20460 210. RY*( 10) P 2 0.00032 2.15333 211. RY*( 11) P 2 0.00026 2.51851 212. RY*( 12) P 2 0.00020 2.79646 213. RY*( 13) P 2 0.00012 2.22485 214. RY*( 14) P 2 0.00004 2.73374 215. RY*( 15) P 2 0.00003 2.28317 216. RY*( 16) P 2 0.00002 2.41688 217. RY*( 17) P 2 0.00001 11.29073 218. RY*( 18) P 2 0.00001 2.25224 219. RY*( 19) P 2 0.00000 12.77260 220. RY*( 20) P 2 0.00000 12.73008 221. RY*( 21) P 2 0.00000 12.01534 222. RY*( 22) P 2 0.00000 157.25306 223. RY*( 1) C 3 0.00742 1.29920 224. RY*( 2) C 3 0.00314 1.06472 225. RY*( 3) C 3 0.00250 1.37604 226. RY*( 4) C 3 0.00183 1.11526 227. RY*( 5) C 3 0.00065 2.58902 228. RY*( 6) C 3 0.00055 1.92680 229. RY*( 7) C 3 0.00047 1.76290 230. RY*( 8) C 3 0.00042 1.62279 231. RY*( 9) C 3 0.00030 2.14301 232. RY*( 10) C 3 0.00019 3.33491 233. RY*( 11) C 3 0.00010 3.32621 234. RY*( 12) C 3 0.00007 2.78436 235. RY*( 13) C 3 0.00006 3.17564 236. RY*( 14) C 3 0.00005 3.29377 237. RY*( 15) C 3 0.00004 4.58025 238. RY*( 16) C 3 0.00001 2.98619 239. RY*( 17) C 3 0.00001 21.10514 240. RY*( 18) C 3 0.00001 3.46717 241. RY*( 1) C 4 0.00765 1.38671 242. RY*( 2) C 4 0.00477 0.86522 243. RY*( 3) C 4 0.00409 1.08891 244. RY*( 4) C 4 0.00156 1.25544 245. RY*( 5) C 4 0.00056 2.91281 246. RY*( 6) C 4 0.00048 2.60945 247. RY*( 7) C 4 0.00044 3.16831 248. RY*( 8) C 4 0.00029 1.90333 249. RY*( 9) C 4 0.00023 2.43917 250. RY*( 10) C 4 0.00013 3.15432 251. RY*( 11) C 4 0.00013 2.64926 252. RY*( 12) C 4 0.00010 2.60480 253. RY*( 13) C 4 0.00007 2.41008 254. RY*( 14) C 4 0.00003 3.66966 255. RY*( 15) C 4 0.00004 3.21571 256. RY*( 16) C 4 0.00001 2.99637 257. RY*( 17) C 4 0.00001 20.71477 258. RY*( 18) C 4 0.00001 3.52758 259. RY*( 1) C 5 0.00570 1.43693 260. RY*( 2) C 5 0.00197 1.28874 261. RY*( 3) C 5 0.00120 0.76330 262. RY*( 4) C 5 0.00070 1.68128 263. RY*( 5) C 5 0.00046 2.19487 264. RY*( 6) C 5 0.00044 2.14077 265. RY*( 7) C 5 0.00025 2.62261 266. RY*( 8) C 5 0.00017 2.95336 267. RY*( 9) C 5 0.00012 4.32511 268. RY*( 10) C 5 0.00007 1.23332 269. RY*( 11) C 5 0.00003 3.87124 270. RY*( 12) C 5 0.00003 3.07899 271. RY*( 13) C 5 0.00002 2.38176 272. RY*( 14) C 5 0.00000 3.06294 273. RY*( 15) C 5 0.00000 3.10250 274. RY*( 16) C 5 0.00000 18.24077 275. RY*( 17) C 5 0.00000 3.45363 276. RY*( 18) C 5 0.00000 2.73833 277. RY*( 1) H 6 0.00276 0.55057 278. RY*( 2) H 6 0.00028 2.28740 279. RY*( 3) H 6 0.00024 1.91714 280. RY*( 4) H 6 0.00007 2.57003 281. RY*( 5) H 6 0.00004 2.80297 282. RY*( 1) C 7 0.00543 1.48259 283. RY*( 2) C 7 0.00186 1.52786 284. RY*( 3) C 7 0.00099 0.54867 285. RY*( 4) C 7 0.00076 2.27029 286. RY*( 5) C 7 0.00044 2.54127 287. RY*( 6) C 7 0.00025 2.30402 288. RY*( 7) C 7 0.00018 3.28533 289. RY*( 8) C 7 0.00008 1.94330 290. RY*( 9) C 7 0.00006 3.33353 291. RY*( 10) C 7 0.00006 1.40886 292. RY*( 11) C 7 0.00003 3.90394 293. RY*( 12) C 7 0.00003 3.22619 294. RY*( 13) C 7 0.00001 3.18678 295. RY*( 14) C 7 0.00001 15.47987 296. RY*( 15) C 7 0.00001 2.93931 297. RY*( 16) C 7 0.00001 3.13769 298. RY*( 17) C 7 0.00001 3.60737 299. RY*( 18) C 7 0.00000 3.21409 300. RY*( 1) H 8 0.00188 0.53513 301. RY*( 2) H 8 0.00022 2.19076 302. RY*( 3) H 8 0.00023 1.91222 303. RY*( 4) H 8 0.00006 2.53323 304. RY*( 5) H 8 0.00004 2.76100 305. RY*( 1) C 9 0.00542 1.43974 306. RY*( 2) C 9 0.00188 1.37041 307. RY*( 3) C 9 0.00104 0.56607 308. RY*( 4) C 9 0.00084 1.57785 309. RY*( 5) C 9 0.00045 2.19580 310. RY*( 6) C 9 0.00046 2.24306 311. RY*( 7) C 9 0.00027 2.99492 312. RY*( 8) C 9 0.00017 2.30831 313. RY*( 9) C 9 0.00013 4.48312 314. RY*( 10) C 9 0.00010 1.51965 315. RY*( 11) C 9 0.00003 3.19357 316. RY*( 12) C 9 0.00002 2.63940 317. RY*( 13) C 9 0.00002 3.16643 318. RY*( 14) C 9 0.00001 2.81742 319. RY*( 15) C 9 0.00000 2.79784 320. RY*( 16) C 9 0.00000 17.40807 321. RY*( 17) C 9 0.00001 3.95523 322. RY*( 18) C 9 0.00001 4.05981 323. RY*( 1) H 10 0.00316 0.54940 324. RY*( 2) H 10 0.00028 2.31668 325. RY*( 3) H 10 0.00027 1.95343 326. RY*( 4) H 10 0.00007 2.57199 327. RY*( 5) H 10 0.00004 2.80108 328. RY*( 1) C 11 0.00757 1.34334 329. RY*( 2) C 11 0.00445 1.19461 330. RY*( 3) C 11 0.00397 0.85084 331. RY*( 4) C 11 0.00265 1.08649 332. RY*( 5) C 11 0.00068 2.84076 333. RY*( 6) C 11 0.00049 2.83247 334. RY*( 7) C 11 0.00043 3.34622 335. RY*( 8) C 11 0.00027 2.63339 336. RY*( 9) C 11 0.00028 1.34930 337. RY*( 10) C 11 0.00011 3.33641 338. RY*( 11) C 11 0.00012 2.43098 339. RY*( 12) C 11 0.00009 3.24506 340. RY*( 13) C 11 0.00006 3.65083 341. RY*( 14) C 11 0.00003 3.43388 342. RY*( 15) C 11 0.00004 2.68061 343. RY*( 16) C 11 0.00000 2.96893 344. RY*( 17) C 11 0.00001 19.81855 345. RY*( 18) C 11 0.00001 3.65675 346. RY*( 1) C 12 0.00516 0.98340 347. RY*( 2) C 12 0.00215 1.01653 348. RY*( 3) C 12 0.00171 1.09846 349. RY*( 4) C 12 0.00074 2.26315 350. RY*( 5) C 12 0.00046 2.76463 351. RY*( 6) C 12 0.00044 1.60759 352. RY*( 7) C 12 0.00029 2.13298 353. RY*( 8) C 12 0.00025 2.75079 354. RY*( 9) C 12 0.00022 2.62923 355. RY*( 10) C 12 0.00016 2.32027 356. RY*( 11) C 12 0.00011 2.22849 357. RY*( 12) C 12 0.00007 2.58853 358. RY*( 13) C 12 0.00005 2.40058 359. RY*( 14) C 12 0.00003 3.27312 360. RY*( 15) C 12 0.00003 3.97797 361. RY*( 16) C 12 0.00001 3.24722 362. RY*( 17) C 12 0.00000 21.12874 363. RY*( 18) C 12 0.00001 3.46531 364. RY*( 1) H 13 0.00447 0.81558 365. RY*( 2) H 13 0.00029 2.45541 366. RY*( 3) H 13 0.00019 2.28266 367. RY*( 4) H 13 0.00012 2.43931 368. RY*( 5) H 13 0.00006 3.03465 369. RY*( 1) C 14 0.00284 0.74302 370. RY*( 2) C 14 0.00213 0.86012 371. RY*( 3) C 14 0.00069 1.09203 372. RY*( 4) C 14 0.00028 1.11042 373. RY*( 5) C 14 0.00022 1.28651 374. RY*( 6) C 14 0.00017 1.07446 375. RY*( 7) C 14 0.00012 1.94905 376. RY*( 8) C 14 0.00009 1.51877 377. RY*( 9) C 14 0.00004 2.42000 378. RY*( 10) C 14 0.00004 1.40027 379. RY*( 11) C 14 0.00001 2.98546 380. RY*( 12) C 14 0.00000 3.40314 381. RY*( 13) C 14 0.00000 22.79599 382. RY*( 14) C 14 0.00000 3.29502 383. RY*( 15) C 14 0.00001 3.16784 384. RY*( 16) C 14 0.00000 3.38631 385. RY*( 17) C 14 0.00001 3.49516 386. RY*( 18) C 14 0.00000 3.41771 387. RY*( 1) H 15 0.00201 0.59144 388. RY*( 2) H 15 0.00025 2.03791 389. RY*( 3) H 15 0.00013 2.07001 390. RY*( 4) H 15 0.00011 2.08986 391. RY*( 5) H 15 0.00003 2.66904 392. RY*( 1) H 16 0.00225 0.71292 393. RY*( 2) H 16 0.00024 2.06960 394. RY*( 3) H 16 0.00016 2.13556 395. RY*( 4) H 16 0.00012 2.04764 396. RY*( 5) H 16 0.00003 2.77016 397. RY*( 1) H 17 0.00290 0.68488 398. RY*( 2) H 17 0.00027 2.29339 399. RY*( 3) H 17 0.00013 2.07544 400. RY*( 4) H 17 0.00009 2.15517 401. RY*( 5) H 17 0.00006 2.63976 402. RY*( 1) C 18 0.00308 0.71018 403. RY*( 2) C 18 0.00193 0.77906 404. RY*( 3) C 18 0.00052 0.92651 405. RY*( 4) C 18 0.00021 1.31768 406. RY*( 5) C 18 0.00018 2.02037 407. RY*( 6) C 18 0.00014 1.34089 408. RY*( 7) C 18 0.00012 1.53286 409. RY*( 8) C 18 0.00006 2.31134 410. RY*( 9) C 18 0.00004 1.50305 411. RY*( 10) C 18 0.00001 1.77745 412. RY*( 11) C 18 0.00000 22.40354 413. RY*( 12) C 18 0.00000 3.36214 414. RY*( 13) C 18 0.00000 3.31951 415. RY*( 14) C 18 0.00001 2.93842 416. RY*( 15) C 18 0.00000 2.94168 417. RY*( 16) C 18 0.00001 3.16114 418. RY*( 17) C 18 0.00001 3.20449 419. RY*( 18) C 18 0.00000 3.50016 420. RY*( 1) H 19 0.00187 0.61058 421. RY*( 2) H 19 0.00019 2.11118 422. RY*( 3) H 19 0.00013 2.02447 423. RY*( 4) H 19 0.00010 2.07380 424. RY*( 5) H 19 0.00005 2.72248 425. RY*( 1) H 20 0.00157 0.69908 426. RY*( 2) H 20 0.00015 2.06818 427. RY*( 3) H 20 0.00012 2.05999 428. RY*( 4) H 20 0.00011 2.00913 429. RY*( 5) H 20 0.00002 2.64562 430. RY*( 1) H 21 0.00170 0.73321 431. RY*( 2) H 21 0.00022 2.03960 432. RY*( 3) H 21 0.00013 2.04855 433. RY*( 4) H 21 0.00010 2.04418 434. RY*( 5) H 21 0.00002 2.59670 435. RY*( 1) C 22 0.00565 0.98456 436. RY*( 2) C 22 0.00236 1.03667 437. RY*( 3) C 22 0.00164 0.93357 438. RY*( 4) C 22 0.00073 2.04034 439. RY*( 5) C 22 0.00058 2.19743 440. RY*( 6) C 22 0.00043 2.94844 441. RY*( 7) C 22 0.00028 2.89913 442. RY*( 8) C 22 0.00025 2.48710 443. RY*( 9) C 22 0.00021 1.67484 444. RY*( 10) C 22 0.00017 1.72288 445. RY*( 11) C 22 0.00012 2.75958 446. RY*( 12) C 22 0.00012 2.38200 447. RY*( 13) C 22 0.00006 4.16747 448. RY*( 14) C 22 0.00003 4.50039 449. RY*( 15) C 22 0.00003 2.31148 450. RY*( 16) C 22 0.00002 3.21286 451. RY*( 17) C 22 0.00001 3.40133 452. RY*( 18) C 22 0.00000 20.39774 453. RY*( 1) H 23 0.00581 0.77866 454. RY*( 2) H 23 0.00023 2.46149 455. RY*( 3) H 23 0.00020 2.38105 456. RY*( 4) H 23 0.00015 2.42041 457. RY*( 5) H 23 0.00007 3.04984 458. RY*( 1) C 24 0.00295 0.72606 459. RY*( 2) C 24 0.00229 0.80193 460. RY*( 3) C 24 0.00068 0.93252 461. RY*( 4) C 24 0.00027 1.27782 462. RY*( 5) C 24 0.00018 1.10499 463. RY*( 6) C 24 0.00015 2.34499 464. RY*( 7) C 24 0.00013 1.09906 465. RY*( 8) C 24 0.00007 1.97945 466. RY*( 9) C 24 0.00005 2.44398 467. RY*( 10) C 24 0.00003 1.99581 468. RY*( 11) C 24 0.00000 22.79731 469. RY*( 12) C 24 0.00000 3.56371 470. RY*( 13) C 24 0.00001 2.80133 471. RY*( 14) C 24 0.00000 3.23341 472. RY*( 15) C 24 0.00000 2.88354 473. RY*( 16) C 24 0.00001 3.06564 474. RY*( 17) C 24 0.00000 3.25367 475. RY*( 18) C 24 0.00000 3.18962 476. RY*( 1) H 25 0.00171 0.69130 477. RY*( 2) H 25 0.00024 2.01678 478. RY*( 3) H 25 0.00014 2.15731 479. RY*( 4) H 25 0.00011 1.97201 480. RY*( 5) H 25 0.00002 2.67433 481. RY*( 1) H 26 0.00196 0.59966 482. RY*( 2) H 26 0.00021 2.06073 483. RY*( 3) H 26 0.00010 2.12603 484. RY*( 4) H 26 0.00011 2.14997 485. RY*( 5) H 26 0.00003 2.69326 486. RY*( 1) H 27 0.00232 0.69471 487. RY*( 2) H 27 0.00019 2.44041 488. RY*( 3) H 27 0.00013 2.02356 489. RY*( 4) H 27 0.00010 2.19465 490. RY*( 5) H 27 0.00004 2.63794 491. RY*( 1) C 28 0.00283 0.72163 492. RY*( 2) C 28 0.00179 0.80615 493. RY*( 3) C 28 0.00063 0.95725 494. RY*( 4) C 28 0.00023 1.34323 495. RY*( 5) C 28 0.00016 1.27432 496. RY*( 6) C 28 0.00014 1.81767 497. RY*( 7) C 28 0.00010 1.23538 498. RY*( 8) C 28 0.00006 2.63397 499. RY*( 9) C 28 0.00004 2.34818 500. RY*( 10) C 28 0.00003 1.71671 501. RY*( 11) C 28 0.00001 2.70671 502. RY*( 12) C 28 0.00000 3.47434 503. RY*( 13) C 28 0.00000 22.51765 504. RY*( 14) C 28 0.00000 3.25327 505. RY*( 15) C 28 0.00000 2.55436 506. RY*( 16) C 28 0.00000 3.39429 507. RY*( 17) C 28 0.00000 3.35312 508. RY*( 18) C 28 0.00000 2.98671 509. RY*( 1) H 29 0.00101 0.83500 510. RY*( 2) H 29 0.00016 2.12767 511. RY*( 3) H 29 0.00014 1.98928 512. RY*( 4) H 29 0.00012 2.08172 513. RY*( 5) H 29 0.00002 2.55446 514. RY*( 1) H 30 0.00189 0.55973 515. RY*( 2) H 30 0.00017 2.07651 516. RY*( 3) H 30 0.00012 1.97148 517. RY*( 4) H 30 0.00011 2.17934 518. RY*( 5) H 30 0.00003 2.67800 519. RY*( 1) H 31 0.00161 0.73816 520. RY*( 2) H 31 0.00020 2.12362 521. RY*( 3) H 31 0.00013 1.96350 522. RY*( 4) H 31 0.00012 1.99509 523. RY*( 5) H 31 0.00002 2.62496 524. RY*( 1) C 32 0.00692 1.35644 525. RY*( 2) C 32 0.00325 1.27064 526. RY*( 3) C 32 0.00258 1.18344 527. RY*( 4) C 32 0.00158 1.30247 528. RY*( 5) C 32 0.00062 2.56595 529. RY*( 6) C 32 0.00054 1.98502 530. RY*( 7) C 32 0.00043 1.82712 531. RY*( 8) C 32 0.00035 1.93718 532. RY*( 9) C 32 0.00029 2.25097 533. RY*( 10) C 32 0.00018 2.97162 534. RY*( 11) C 32 0.00006 2.98453 535. RY*( 12) C 32 0.00007 3.16562 536. RY*( 13) C 32 0.00007 2.86889 537. RY*( 14) C 32 0.00004 3.20843 538. RY*( 15) C 32 0.00004 3.84834 539. RY*( 16) C 32 0.00001 3.01381 540. RY*( 17) C 32 0.00001 21.87911 541. RY*( 18) C 32 0.00001 3.38847 542. RY*( 1) C 33 0.00693 1.42443 543. RY*( 2) C 33 0.00429 0.78687 544. RY*( 3) C 33 0.00391 1.28317 545. RY*( 4) C 33 0.00196 1.18215 546. RY*( 5) C 33 0.00061 2.75545 547. RY*( 6) C 33 0.00051 2.48629 548. RY*( 7) C 33 0.00047 3.01901 549. RY*( 8) C 33 0.00030 2.13884 550. RY*( 9) C 33 0.00023 2.73760 551. RY*( 10) C 33 0.00013 2.92235 552. RY*( 11) C 33 0.00012 2.20332 553. RY*( 12) C 33 0.00009 3.28376 554. RY*( 13) C 33 0.00007 2.59449 555. RY*( 14) C 33 0.00005 3.28723 556. RY*( 15) C 33 0.00003 3.68336 557. RY*( 16) C 33 0.00001 3.03435 558. RY*( 17) C 33 0.00001 20.44004 559. RY*( 18) C 33 0.00001 3.51291 560. RY*( 1) C 34 0.00555 1.43436 561. RY*( 2) C 34 0.00189 1.27477 562. RY*( 3) C 34 0.00122 0.81570 563. RY*( 4) C 34 0.00072 1.65887 564. RY*( 5) C 34 0.00047 2.20828 565. RY*( 6) C 34 0.00045 2.09840 566. RY*( 7) C 34 0.00025 2.59769 567. RY*( 8) C 34 0.00017 3.00319 568. RY*( 9) C 34 0.00012 4.51700 569. RY*( 10) C 34 0.00007 1.25588 570. RY*( 11) C 34 0.00003 2.63603 571. RY*( 12) C 34 0.00003 2.77246 572. RY*( 13) C 34 0.00003 3.91922 573. RY*( 14) C 34 0.00000 3.38058 574. RY*( 15) C 34 0.00000 4.16360 575. RY*( 16) C 34 0.00000 3.18318 576. RY*( 17) C 34 0.00000 16.76006 577. RY*( 18) C 34 0.00001 2.98696 578. RY*( 1) H 35 0.00279 0.55384 579. RY*( 2) H 35 0.00029 2.29840 580. RY*( 3) H 35 0.00025 1.91996 581. RY*( 4) H 35 0.00007 2.58111 582. RY*( 5) H 35 0.00004 2.80341 583. RY*( 1) C 36 0.00540 1.48377 584. RY*( 2) C 36 0.00188 1.52891 585. RY*( 3) C 36 0.00106 0.53051 586. RY*( 4) C 36 0.00073 2.34712 587. RY*( 5) C 36 0.00044 2.54596 588. RY*( 6) C 36 0.00026 2.19228 589. RY*( 7) C 36 0.00018 3.27890 590. RY*( 8) C 36 0.00008 2.01056 591. RY*( 9) C 36 0.00006 3.33389 592. RY*( 10) C 36 0.00005 1.61017 593. RY*( 11) C 36 0.00003 1.79386 594. RY*( 12) C 36 0.00003 5.11797 595. RY*( 13) C 36 0.00001 3.91537 596. RY*( 14) C 36 0.00001 3.48680 597. RY*( 15) C 36 0.00001 3.31801 598. RY*( 16) C 36 0.00001 13.89020 599. RY*( 17) C 36 0.00000 3.75994 600. RY*( 18) C 36 0.00000 3.18991 601. RY*( 1) H 37 0.00187 0.53834 602. RY*( 2) H 37 0.00024 1.88614 603. RY*( 3) H 37 0.00021 2.21918 604. RY*( 4) H 37 0.00006 2.53260 605. RY*( 5) H 37 0.00004 2.76732 606. RY*( 1) C 38 0.00535 1.42661 607. RY*( 2) C 38 0.00189 1.36608 608. RY*( 3) C 38 0.00101 0.55775 609. RY*( 4) C 38 0.00082 1.58800 610. RY*( 5) C 38 0.00047 2.21734 611. RY*( 6) C 38 0.00047 2.24610 612. RY*( 7) C 38 0.00028 2.91735 613. RY*( 8) C 38 0.00017 2.47684 614. RY*( 9) C 38 0.00013 4.55883 615. RY*( 10) C 38 0.00009 1.51981 616. RY*( 11) C 38 0.00003 3.95944 617. RY*( 12) C 38 0.00003 2.34036 618. RY*( 13) C 38 0.00003 2.74618 619. RY*( 14) C 38 0.00000 3.15321 620. RY*( 15) C 38 0.00000 3.33889 621. RY*( 16) C 38 0.00000 3.22909 622. RY*( 17) C 38 0.00001 18.04323 623. RY*( 18) C 38 0.00000 3.10902 624. RY*( 1) H 39 0.00314 0.55304 625. RY*( 2) H 39 0.00027 2.31696 626. RY*( 3) H 39 0.00027 1.95829 627. RY*( 4) H 39 0.00007 2.57269 628. RY*( 5) H 39 0.00004 2.80523 629. RY*( 1) C 40 0.00732 1.34791 630. RY*( 2) C 40 0.00467 1.03689 631. RY*( 3) C 40 0.00395 0.99658 632. RY*( 4) C 40 0.00200 1.08321 633. RY*( 5) C 40 0.00067 2.78676 634. RY*( 6) C 40 0.00052 2.58619 635. RY*( 7) C 40 0.00045 3.46862 636. RY*( 8) C 40 0.00028 2.31866 637. RY*( 9) C 40 0.00028 1.61158 638. RY*( 10) C 40 0.00013 3.19945 639. RY*( 11) C 40 0.00009 2.43128 640. RY*( 12) C 40 0.00009 3.11119 641. RY*( 13) C 40 0.00006 3.62810 642. RY*( 14) C 40 0.00003 3.54330 643. RY*( 15) C 40 0.00003 2.53268 644. RY*( 16) C 40 0.00000 2.97584 645. RY*( 17) C 40 0.00001 20.39700 646. RY*( 18) C 40 0.00001 3.52356 647. RY*( 1) C 41 0.00499 0.99567 648. RY*( 2) C 41 0.00213 1.04830 649. RY*( 3) C 41 0.00185 1.11603 650. RY*( 4) C 41 0.00084 1.42023 651. RY*( 5) C 41 0.00061 2.25245 652. RY*( 6) C 41 0.00037 2.66807 653. RY*( 7) C 41 0.00033 2.16312 654. RY*( 8) C 41 0.00028 3.01126 655. RY*( 9) C 41 0.00018 2.30168 656. RY*( 10) C 41 0.00014 2.26018 657. RY*( 11) C 41 0.00014 3.35474 658. RY*( 12) C 41 0.00009 2.37161 659. RY*( 13) C 41 0.00007 1.96463 660. RY*( 14) C 41 0.00004 3.25548 661. RY*( 15) C 41 0.00003 3.25793 662. RY*( 16) C 41 0.00002 3.99806 663. RY*( 17) C 41 0.00002 3.85199 664. RY*( 18) C 41 0.00000 20.79091 665. RY*( 1) H 42 0.00553 0.62501 666. RY*( 2) H 42 0.00050 2.43904 667. RY*( 3) H 42 0.00022 2.26160 668. RY*( 4) H 42 0.00018 2.36431 669. RY*( 5) H 42 0.00006 2.99093 670. RY*( 1) C 43 0.00297 0.78949 671. RY*( 2) C 43 0.00223 0.83893 672. RY*( 3) C 43 0.00132 1.01916 673. RY*( 4) C 43 0.00057 0.89368 674. RY*( 5) C 43 0.00024 1.31715 675. RY*( 6) C 43 0.00018 1.24680 676. RY*( 7) C 43 0.00013 2.36851 677. RY*( 8) C 43 0.00009 1.58797 678. RY*( 9) C 43 0.00004 2.02766 679. RY*( 10) C 43 0.00005 1.87017 680. RY*( 11) C 43 0.00002 3.34388 681. RY*( 12) C 43 0.00001 3.29251 682. RY*( 13) C 43 0.00000 22.51114 683. RY*( 14) C 43 0.00000 3.39646 684. RY*( 15) C 43 0.00001 3.03553 685. RY*( 16) C 43 0.00001 3.60450 686. RY*( 17) C 43 0.00001 3.34262 687. RY*( 18) C 43 0.00001 3.33561 688. RY*( 1) H 44 0.00189 0.62581 689. RY*( 2) H 44 0.00029 2.09771 690. RY*( 3) H 44 0.00017 1.94902 691. RY*( 4) H 44 0.00011 2.22066 692. RY*( 5) H 44 0.00003 2.72591 693. RY*( 1) H 45 0.00284 0.67825 694. RY*( 2) H 45 0.00030 2.36014 695. RY*( 3) H 45 0.00013 2.19650 696. RY*( 4) H 45 0.00009 2.21365 697. RY*( 5) H 45 0.00005 2.70243 698. RY*( 1) H 46 0.00327 0.56424 699. RY*( 2) H 46 0.00024 2.20108 700. RY*( 3) H 46 0.00012 2.45046 701. RY*( 4) H 46 0.00013 2.07490 702. RY*( 5) H 46 0.00005 2.68862 703. RY*( 1) C 47 0.00302 0.70918 704. RY*( 2) C 47 0.00206 0.73428 705. RY*( 3) C 47 0.00061 0.95683 706. RY*( 4) C 47 0.00023 1.20584 707. RY*( 5) C 47 0.00019 2.17004 708. RY*( 6) C 47 0.00014 1.15191 709. RY*( 7) C 47 0.00014 1.25725 710. RY*( 8) C 47 0.00009 1.97809 711. RY*( 9) C 47 0.00005 1.74740 712. RY*( 10) C 47 0.00003 2.42556 713. RY*( 11) C 47 0.00001 2.09675 714. RY*( 12) C 47 0.00000 3.52659 715. RY*( 13) C 47 0.00001 3.23528 716. RY*( 14) C 47 0.00001 3.16023 717. RY*( 15) C 47 0.00000 22.61664 718. RY*( 16) C 47 0.00000 3.45121 719. RY*( 17) C 47 0.00001 3.23604 720. RY*( 18) C 47 0.00000 3.40506 721. RY*( 1) H 48 0.00204 0.65978 722. RY*( 2) H 48 0.00019 2.16583 723. RY*( 3) H 48 0.00013 2.03852 724. RY*( 4) H 48 0.00011 2.01973 725. RY*( 5) H 48 0.00005 2.71958 726. RY*( 1) H 49 0.00217 0.75798 727. RY*( 2) H 49 0.00017 2.07939 728. RY*( 3) H 49 0.00012 2.04073 729. RY*( 4) H 49 0.00010 2.02540 730. RY*( 5) H 49 0.00005 2.79575 731. RY*( 1) H 50 0.00153 0.78259 732. RY*( 2) H 50 0.00021 2.01965 733. RY*( 3) H 50 0.00012 2.05690 734. RY*( 4) H 50 0.00010 2.08372 735. RY*( 5) H 50 0.00002 2.54528 736. RY*( 1) C 51 0.00606 0.96421 737. RY*( 2) C 51 0.00227 1.06334 738. RY*( 3) C 51 0.00179 0.88621 739. RY*( 4) C 51 0.00067 2.78955 740. RY*( 5) C 51 0.00061 1.72472 741. RY*( 6) C 51 0.00041 3.17017 742. RY*( 7) C 51 0.00026 2.47704 743. RY*( 8) C 51 0.00025 2.74969 744. RY*( 9) C 51 0.00022 1.86098 745. RY*( 10) C 51 0.00015 1.39217 746. RY*( 11) C 51 0.00012 2.32894 747. RY*( 12) C 51 0.00012 2.54478 748. RY*( 13) C 51 0.00006 4.43005 749. RY*( 14) C 51 0.00004 2.00750 750. RY*( 15) C 51 0.00001 3.33574 751. RY*( 16) C 51 0.00002 3.57194 752. RY*( 17) C 51 0.00002 4.71611 753. RY*( 18) C 51 0.00000 20.02855 754. RY*( 1) H 52 0.00749 0.78774 755. RY*( 2) H 52 0.00032 2.49049 756. RY*( 3) H 52 0.00020 2.28543 757. RY*( 4) H 52 0.00015 2.44145 758. RY*( 5) H 52 0.00008 3.03577 759. RY*( 1) C 53 0.00294 0.73104 760. RY*( 2) C 53 0.00223 0.80114 761. RY*( 3) C 53 0.00066 0.99343 762. RY*( 4) C 53 0.00027 1.27392 763. RY*( 5) C 53 0.00019 1.14472 764. RY*( 6) C 53 0.00016 2.21433 765. RY*( 7) C 53 0.00011 1.06938 766. RY*( 8) C 53 0.00007 2.15520 767. RY*( 9) C 53 0.00005 2.52988 768. RY*( 10) C 53 0.00002 1.95520 769. RY*( 11) C 53 0.00000 22.72475 770. RY*( 12) C 53 0.00000 3.34525 771. RY*( 13) C 53 0.00001 2.90678 772. RY*( 14) C 53 0.00000 3.39907 773. RY*( 15) C 53 0.00001 2.69714 774. RY*( 16) C 53 0.00000 3.31947 775. RY*( 17) C 53 0.00001 2.95499 776. RY*( 18) C 53 0.00001 3.26824 777. RY*( 1) H 54 0.00173 0.69064 778. RY*( 2) H 54 0.00024 2.01710 779. RY*( 3) H 54 0.00014 2.15951 780. RY*( 4) H 54 0.00011 1.97488 781. RY*( 5) H 54 0.00002 2.67683 782. RY*( 1) H 55 0.00204 0.58129 783. RY*( 2) H 55 0.00021 2.06675 784. RY*( 3) H 55 0.00011 1.99499 785. RY*( 4) H 55 0.00008 2.23066 786. RY*( 5) H 55 0.00003 2.74199 787. RY*( 1) H 56 0.00237 0.68291 788. RY*( 2) H 56 0.00019 2.45590 789. RY*( 3) H 56 0.00013 2.01214 790. RY*( 4) H 56 0.00011 2.18493 791. RY*( 5) H 56 0.00004 2.64208 792. RY*( 1) C 57 0.00301 0.70997 793. RY*( 2) C 57 0.00185 0.79325 794. RY*( 3) C 57 0.00051 0.98594 795. RY*( 4) C 57 0.00022 1.39535 796. RY*( 5) C 57 0.00015 1.65068 797. RY*( 6) C 57 0.00013 1.50196 798. RY*( 7) C 57 0.00009 1.24763 799. RY*( 8) C 57 0.00006 2.73211 800. RY*( 9) C 57 0.00002 1.65466 801. RY*( 10) C 57 0.00000 3.41122 802. RY*( 11) C 57 0.00001 2.12303 803. RY*( 12) C 57 0.00001 3.38643 804. RY*( 13) C 57 0.00000 3.13451 805. RY*( 14) C 57 0.00000 3.25103 806. RY*( 15) C 57 0.00001 2.23419 807. RY*( 16) C 57 0.00000 3.37973 808. RY*( 17) C 57 0.00000 22.37059 809. RY*( 18) C 57 0.00000 3.12600 810. RY*( 1) H 58 0.00148 0.68235 811. RY*( 2) H 58 0.00016 2.09168 812. RY*( 3) H 58 0.00014 1.94970 813. RY*( 4) H 58 0.00010 2.12801 814. RY*( 5) H 58 0.00002 2.64251 815. RY*( 1) H 59 0.00177 0.56345 816. RY*( 2) H 59 0.00015 2.06378 817. RY*( 3) H 59 0.00011 2.00400 818. RY*( 4) H 59 0.00009 2.13122 819. RY*( 5) H 59 0.00003 2.68882 820. RY*( 1) H 60 0.00168 0.72495 821. RY*( 2) H 60 0.00019 2.10585 822. RY*( 3) H 60 0.00013 1.96585 823. RY*( 4) H 60 0.00011 2.01995 824. RY*( 5) H 60 0.00002 2.62636 825. RY*( 1) P 61 0.00866 1.38975 826. RY*( 2) P 61 0.00723 0.85700 827. RY*( 3) P 61 0.00498 0.70846 828. RY*( 4) P 61 0.00411 0.69807 829. RY*( 5) P 61 0.00281 1.55481 830. RY*( 6) P 61 0.00186 0.69879 831. RY*( 7) P 61 0.00084 1.00095 832. RY*( 8) P 61 0.00074 1.22032 833. RY*( 9) P 61 0.00037 1.54315 834. RY*( 10) P 61 0.00013 2.91557 835. RY*( 11) P 61 0.00013 2.55958 836. RY*( 12) P 61 0.00011 2.49943 837. RY*( 13) P 61 0.00007 3.51810 838. RY*( 14) P 61 0.00004 3.00066 839. RY*( 15) P 61 0.00003 2.33030 840. RY*( 16) P 61 0.00003 2.44296 841. RY*( 17) P 61 0.00000 12.45119 842. RY*( 18) P 61 0.00001 11.50629 843. RY*( 19) P 61 0.00000 13.10153 844. RY*( 20) P 61 0.00000 12.38297 845. RY*( 21) P 61 0.00001 2.21014 846. RY*( 22) P 61 0.00000 157.38391 847. RY*( 1) C 62 0.00637 1.39681 848. RY*( 2) C 62 0.00428 1.01153 849. RY*( 3) C 62 0.00206 0.92600 850. RY*( 4) C 62 0.00139 1.56873 851. RY*( 5) C 62 0.00066 2.38489 852. RY*( 6) C 62 0.00061 1.79988 853. RY*( 7) C 62 0.00051 2.08464 854. RY*( 8) C 62 0.00040 2.05268 855. RY*( 9) C 62 0.00033 1.80151 856. RY*( 10) C 62 0.00018 3.27168 857. RY*( 11) C 62 0.00009 3.15725 858. RY*( 12) C 62 0.00007 2.94510 859. RY*( 13) C 62 0.00006 3.03739 860. RY*( 14) C 62 0.00006 3.22960 861. RY*( 15) C 62 0.00004 3.72839 862. RY*( 16) C 62 0.00001 2.99563 863. RY*( 17) C 62 0.00001 21.69389 864. RY*( 18) C 62 0.00001 3.37675 865. RY*( 1) C 63 0.00704 1.35333 866. RY*( 2) C 63 0.00429 1.03857 867. RY*( 3) C 63 0.00403 0.98654 868. RY*( 4) C 63 0.00193 1.10531 869. RY*( 5) C 63 0.00067 2.75357 870. RY*( 6) C 63 0.00048 2.68950 871. RY*( 7) C 63 0.00045 3.42119 872. RY*( 8) C 63 0.00028 2.31162 873. RY*( 9) C 63 0.00029 1.69002 874. RY*( 10) C 63 0.00013 3.15001 875. RY*( 11) C 63 0.00012 2.33572 876. RY*( 12) C 63 0.00009 2.83884 877. RY*( 13) C 63 0.00006 3.73929 878. RY*( 14) C 63 0.00005 2.69947 879. RY*( 15) C 63 0.00003 3.33531 880. RY*( 16) C 63 0.00000 2.95003 881. RY*( 17) C 63 0.00001 20.68985 882. RY*( 18) C 63 0.00001 3.47136 883. RY*( 1) C 64 0.00538 1.43533 884. RY*( 2) C 64 0.00188 1.36837 885. RY*( 3) C 64 0.00104 0.59653 886. RY*( 4) C 64 0.00079 1.57274 887. RY*( 5) C 64 0.00044 2.22432 888. RY*( 6) C 64 0.00044 2.13348 889. RY*( 7) C 64 0.00028 2.86138 890. RY*( 8) C 64 0.00017 2.57994 891. RY*( 9) C 64 0.00013 4.61580 892. RY*( 10) C 64 0.00009 1.32140 893. RY*( 11) C 64 0.00003 2.62173 894. RY*( 12) C 64 0.00002 2.30244 895. RY*( 13) C 64 0.00003 3.42525 896. RY*( 14) C 64 0.00003 2.84907 897. RY*( 15) C 64 0.00000 3.60413 898. RY*( 16) C 64 0.00000 2.79881 899. RY*( 17) C 64 0.00001 18.80906 900. RY*( 18) C 64 0.00000 3.41871 901. RY*( 1) H 65 0.00310 0.54560 902. RY*( 2) H 65 0.00027 2.34785 903. RY*( 3) H 65 0.00026 1.90364 904. RY*( 4) H 65 0.00007 2.56229 905. RY*( 5) H 65 0.00004 2.79865 906. RY*( 1) C 66 0.00545 1.47044 907. RY*( 2) C 66 0.00187 1.51669 908. RY*( 3) C 66 0.00096 0.52859 909. RY*( 4) C 66 0.00074 2.37035 910. RY*( 5) C 66 0.00045 2.50654 911. RY*( 6) C 66 0.00025 2.26034 912. RY*( 7) C 66 0.00018 3.27562 913. RY*( 8) C 66 0.00008 1.75944 914. RY*( 9) C 66 0.00006 3.31392 915. RY*( 10) C 66 0.00005 1.83092 916. RY*( 11) C 66 0.00003 2.29473 917. RY*( 12) C 66 0.00003 3.97222 918. RY*( 13) C 66 0.00001 3.11378 919. RY*( 14) C 66 0.00001 16.78162 920. RY*( 15) C 66 0.00001 2.58124 921. RY*( 16) C 66 0.00001 2.86761 922. RY*( 17) C 66 0.00000 3.51822 923. RY*( 18) C 66 0.00000 3.23830 924. RY*( 1) H 67 0.00186 0.53015 925. RY*( 2) H 67 0.00023 1.87940 926. RY*( 3) H 67 0.00021 2.21086 927. RY*( 4) H 67 0.00006 2.52746 928. RY*( 5) H 67 0.00004 2.75745 929. RY*( 1) C 68 0.00554 1.41441 930. RY*( 2) C 68 0.00189 1.36567 931. RY*( 3) C 68 0.00107 0.59370 932. RY*( 4) C 68 0.00074 1.68616 933. RY*( 5) C 68 0.00045 2.26297 934. RY*( 6) C 68 0.00043 1.97547 935. RY*( 7) C 68 0.00027 2.94965 936. RY*( 8) C 68 0.00017 2.75381 937. RY*( 9) C 68 0.00013 4.35911 938. RY*( 10) C 68 0.00007 1.08813 939. RY*( 11) C 68 0.00003 3.94436 940. RY*( 12) C 68 0.00003 2.91117 941. RY*( 13) C 68 0.00003 2.32562 942. RY*( 14) C 68 0.00000 3.28918 943. RY*( 15) C 68 0.00001 18.75165 944. RY*( 16) C 68 0.00001 2.96715 945. RY*( 17) C 68 0.00000 2.72953 946. RY*( 18) C 68 0.00001 3.19929 947. RY*( 1) H 69 0.00303 0.55175 948. RY*( 2) H 69 0.00028 2.23153 949. RY*( 3) H 69 0.00026 2.01850 950. RY*( 4) H 69 0.00007 2.56818 951. RY*( 5) H 69 0.00004 2.79384 952. RY*( 1) C 70 0.00675 1.38247 953. RY*( 2) C 70 0.00450 1.22679 954. RY*( 3) C 70 0.00397 0.74742 955. RY*( 4) C 70 0.00192 1.16297 956. RY*( 5) C 70 0.00073 2.74670 957. RY*( 6) C 70 0.00054 2.56098 958. RY*( 7) C 70 0.00040 3.53908 959. RY*( 8) C 70 0.00031 1.57551 960. RY*( 9) C 70 0.00026 2.50103 961. RY*( 10) C 70 0.00014 2.78782 962. RY*( 11) C 70 0.00012 2.97728 963. RY*( 12) C 70 0.00008 2.87347 964. RY*( 13) C 70 0.00007 2.72539 965. RY*( 14) C 70 0.00003 3.75008 966. RY*( 15) C 70 0.00004 2.75618 967. RY*( 16) C 70 0.00001 2.98063 968. RY*( 17) C 70 0.00001 20.64081 969. RY*( 18) C 70 0.00001 3.53475 970. RY*( 1) C 71 0.00592 0.97657 971. RY*( 2) C 71 0.00227 1.05091 972. RY*( 3) C 71 0.00166 1.07863 973. RY*( 4) C 71 0.00071 2.16165 974. RY*( 5) C 71 0.00053 2.00077 975. RY*( 6) C 71 0.00042 3.01605 976. RY*( 7) C 71 0.00028 2.05606 977. RY*( 8) C 71 0.00026 2.71900 978. RY*( 9) C 71 0.00021 2.88022 979. RY*( 10) C 71 0.00015 1.55441 980. RY*( 11) C 71 0.00012 1.95863 981. RY*( 12) C 71 0.00012 2.58402 982. RY*( 13) C 71 0.00005 3.44011 983. RY*( 14) C 71 0.00005 2.69896 984. RY*( 15) C 71 0.00002 4.72914 985. RY*( 16) C 71 0.00001 3.54224 986. RY*( 17) C 71 0.00000 20.56413 987. RY*( 18) C 71 0.00001 3.05826 988. RY*( 1) H 72 0.00759 0.73778 989. RY*( 2) H 72 0.00024 2.46041 990. RY*( 3) H 72 0.00018 2.29198 991. RY*( 4) H 72 0.00016 2.49773 992. RY*( 5) H 72 0.00008 2.97211 993. RY*( 1) C 73 0.00289 0.73452 994. RY*( 2) C 73 0.00212 0.81624 995. RY*( 3) C 73 0.00071 0.98049 996. RY*( 4) C 73 0.00030 1.16288 997. RY*( 5) C 73 0.00020 1.13167 998. RY*( 6) C 73 0.00016 2.23942 999. RY*( 7) C 73 0.00012 1.16093 1000. RY*( 8) C 73 0.00007 1.90079 1001. RY*( 9) C 73 0.00005 2.41754 1002. RY*( 10) C 73 0.00003 1.69757 1003. RY*( 11) C 73 0.00000 22.05086 1004. RY*( 12) C 73 0.00000 3.28703 1005. RY*( 13) C 73 0.00001 3.06133 1006. RY*( 14) C 73 0.00000 3.44247 1007. RY*( 15) C 73 0.00001 3.15075 1008. RY*( 16) C 73 0.00001 3.51636 1009. RY*( 17) C 73 0.00000 3.36089 1010. RY*( 18) C 73 0.00000 3.30801 1011. RY*( 1) H 74 0.00178 0.66805 1012. RY*( 2) H 74 0.00025 2.01774 1013. RY*( 3) H 74 0.00014 2.17251 1014. RY*( 4) H 74 0.00012 1.95848 1015. RY*( 5) H 74 0.00002 2.66768 1016. RY*( 1) H 75 0.00174 0.59239 1017. RY*( 2) H 75 0.00022 2.05705 1018. RY*( 3) H 75 0.00012 1.97932 1019. RY*( 4) H 75 0.00010 2.23566 1020. RY*( 5) H 75 0.00003 2.72334 1021. RY*( 1) H 76 0.00240 0.70347 1022. RY*( 2) H 76 0.00019 2.44662 1023. RY*( 3) H 76 0.00013 2.00789 1024. RY*( 4) H 76 0.00011 2.18606 1025. RY*( 5) H 76 0.00004 2.65734 1026. RY*( 1) C 77 0.00306 0.71127 1027. RY*( 2) C 77 0.00186 0.79537 1028. RY*( 3) C 77 0.00056 0.92257 1029. RY*( 4) C 77 0.00025 1.39172 1030. RY*( 5) C 77 0.00015 1.73650 1031. RY*( 6) C 77 0.00013 1.37541 1032. RY*( 7) C 77 0.00010 1.38526 1033. RY*( 8) C 77 0.00007 2.42853 1034. RY*( 9) C 77 0.00002 1.51866 1035. RY*( 10) C 77 0.00000 3.30545 1036. RY*( 11) C 77 0.00001 2.31581 1037. RY*( 12) C 77 0.00001 3.31312 1038. RY*( 13) C 77 0.00001 3.09675 1039. RY*( 14) C 77 0.00000 3.40296 1040. RY*( 15) C 77 0.00001 1.89530 1041. RY*( 16) C 77 0.00000 3.50049 1042. RY*( 17) C 77 0.00000 22.58469 1043. RY*( 18) C 77 0.00000 3.31466 1044. RY*( 1) H 78 0.00146 0.58764 1045. RY*( 2) H 78 0.00018 2.07182 1046. RY*( 3) H 78 0.00014 1.96783 1047. RY*( 4) H 78 0.00009 2.10710 1048. RY*( 5) H 78 0.00002 2.66933 1049. RY*( 1) H 79 0.00187 0.60633 1050. RY*( 2) H 79 0.00015 2.03353 1051. RY*( 3) H 79 0.00011 1.95287 1052. RY*( 4) H 79 0.00011 2.20486 1053. RY*( 5) H 79 0.00003 2.68843 1054. RY*( 1) H 80 0.00164 0.73626 1055. RY*( 2) H 80 0.00020 2.09802 1056. RY*( 3) H 80 0.00011 1.98604 1057. RY*( 4) H 80 0.00012 1.99475 1058. RY*( 5) H 80 0.00002 2.60287 1059. RY*( 1) C 81 0.00510 0.96928 1060. RY*( 2) C 81 0.00204 1.02341 1061. RY*( 3) C 81 0.00177 1.05840 1062. RY*( 4) C 81 0.00068 2.36154 1063. RY*( 5) C 81 0.00048 2.03569 1064. RY*( 6) C 81 0.00042 3.09146 1065. RY*( 7) C 81 0.00027 2.06234 1066. RY*( 8) C 81 0.00025 2.76803 1067. RY*( 9) C 81 0.00020 2.13938 1068. RY*( 10) C 81 0.00019 2.37411 1069. RY*( 11) C 81 0.00017 1.57990 1070. RY*( 12) C 81 0.00013 2.24338 1071. RY*( 13) C 81 0.00006 3.62518 1072. RY*( 14) C 81 0.00005 2.07977 1073. RY*( 15) C 81 0.00002 3.73296 1074. RY*( 16) C 81 0.00002 5.80548 1075. RY*( 17) C 81 0.00000 19.45146 1076. RY*( 18) C 81 0.00001 3.38739 1077. RY*( 1) H 82 0.00432 0.79347 1078. RY*( 2) H 82 0.00029 2.54578 1079. RY*( 3) H 82 0.00020 2.29319 1080. RY*( 4) H 82 0.00014 2.42138 1081. RY*( 5) H 82 0.00007 2.99246 1082. RY*( 1) C 83 0.00297 0.70999 1083. RY*( 2) C 83 0.00213 0.76042 1084. RY*( 3) C 83 0.00063 0.88280 1085. RY*( 4) C 83 0.00026 1.35097 1086. RY*( 5) C 83 0.00017 1.21359 1087. RY*( 6) C 83 0.00015 1.90486 1088. RY*( 7) C 83 0.00009 2.05533 1089. RY*( 8) C 83 0.00010 1.26715 1090. RY*( 9) C 83 0.00005 1.32488 1091. RY*( 10) C 83 0.00004 2.43652 1092. RY*( 11) C 83 0.00000 3.29284 1093. RY*( 12) C 83 0.00000 3.53059 1094. RY*( 13) C 83 0.00001 3.13962 1095. RY*( 14) C 83 0.00000 3.44439 1096. RY*( 15) C 83 0.00000 3.00400 1097. RY*( 16) C 83 0.00000 22.33652 1098. RY*( 17) C 83 0.00001 3.23033 1099. RY*( 18) C 83 0.00000 3.27719 1100. RY*( 1) H 84 0.00225 0.83872 1101. RY*( 2) H 84 0.00021 2.17304 1102. RY*( 3) H 84 0.00017 1.96473 1103. RY*( 4) H 84 0.00010 2.11042 1104. RY*( 5) H 84 0.00005 2.76835 1105. RY*( 1) H 85 0.00186 0.61117 1106. RY*( 2) H 85 0.00015 2.00967 1107. RY*( 3) H 85 0.00011 2.08015 1108. RY*( 4) H 85 0.00011 2.15252 1109. RY*( 5) H 85 0.00004 2.67342 1110. RY*( 1) H 86 0.00156 0.75772 1111. RY*( 2) H 86 0.00020 2.09934 1112. RY*( 3) H 86 0.00012 1.97548 1113. RY*( 4) H 86 0.00012 1.99917 1114. RY*( 5) H 86 0.00002 2.64698 1115. RY*( 1) C 87 0.00290 0.70863 1116. RY*( 2) C 87 0.00191 0.82761 1117. RY*( 3) C 87 0.00073 0.92531 1118. RY*( 4) C 87 0.00025 1.19377 1119. RY*( 5) C 87 0.00021 0.94414 1120. RY*( 6) C 87 0.00014 2.17956 1121. RY*( 7) C 87 0.00011 1.47443 1122. RY*( 8) C 87 0.00006 2.13132 1123. RY*( 9) C 87 0.00005 2.21918 1124. RY*( 10) C 87 0.00003 1.66069 1125. RY*( 11) C 87 0.00000 2.60268 1126. RY*( 12) C 87 0.00000 3.29394 1127. RY*( 13) C 87 0.00000 22.62524 1128. RY*( 14) C 87 0.00000 3.27413 1129. RY*( 15) C 87 0.00000 2.99202 1130. RY*( 16) C 87 0.00000 3.25278 1131. RY*( 17) C 87 0.00000 3.52787 1132. RY*( 18) C 87 0.00000 3.14897 1133. RY*( 1) H 88 0.00176 0.67481 1134. RY*( 2) H 88 0.00018 2.09637 1135. RY*( 3) H 88 0.00013 1.98795 1136. RY*( 4) H 88 0.00012 1.98849 1137. RY*( 5) H 88 0.00002 2.65239 1138. RY*( 1) H 89 0.00194 0.58069 1139. RY*( 2) H 89 0.00017 2.09823 1140. RY*( 3) H 89 0.00013 1.96009 1141. RY*( 4) H 89 0.00010 2.17897 1142. RY*( 5) H 89 0.00004 2.68964 1143. RY*( 1) H 90 0.00111 0.96402 1144. RY*( 2) H 90 0.00028 1.99403 1145. RY*( 3) H 90 0.00014 2.01401 1146. RY*( 4) H 90 0.00012 2.06512 1147. RY*( 5) H 90 0.00002 2.49668 1148. RY*( 1) C 91 0.00628 1.36925 1149. RY*( 2) C 91 0.00456 1.10674 1150. RY*( 3) C 91 0.00191 0.93250 1151. RY*( 4) C 91 0.00177 1.46141 1152. RY*( 5) C 91 0.00066 2.32565 1153. RY*( 6) C 91 0.00058 2.09093 1154. RY*( 7) C 91 0.00054 1.70550 1155. RY*( 8) C 91 0.00041 2.06406 1156. RY*( 9) C 91 0.00033 1.79363 1157. RY*( 10) C 91 0.00016 3.35414 1158. RY*( 11) C 91 0.00006 3.19180 1159. RY*( 12) C 91 0.00006 3.52894 1160. RY*( 13) C 91 0.00005 2.97671 1161. RY*( 14) C 91 0.00006 3.21738 1162. RY*( 15) C 91 0.00006 2.98557 1163. RY*( 16) C 91 0.00001 2.99733 1164. RY*( 17) C 91 0.00001 21.97651 1165. RY*( 18) C 91 0.00001 3.40897 1166. RY*( 1) C 92 0.00672 1.37512 1167. RY*( 2) C 92 0.00441 1.16024 1168. RY*( 3) C 92 0.00402 0.84525 1169. RY*( 4) C 92 0.00195 1.15082 1170. RY*( 5) C 92 0.00068 2.72179 1171. RY*( 6) C 92 0.00054 2.60906 1172. RY*( 7) C 92 0.00039 3.53709 1173. RY*( 8) C 92 0.00027 2.50546 1174. RY*( 9) C 92 0.00026 1.33985 1175. RY*( 10) C 92 0.00013 3.17930 1176. RY*( 11) C 92 0.00013 2.93921 1177. RY*( 12) C 92 0.00009 2.48276 1178. RY*( 13) C 92 0.00005 2.44870 1179. RY*( 14) C 92 0.00005 3.64282 1180. RY*( 15) C 92 0.00003 3.59212 1181. RY*( 16) C 92 0.00001 3.00526 1182. RY*( 17) C 92 0.00001 20.53598 1183. RY*( 18) C 92 0.00001 3.43605 1184. RY*( 1) C 93 0.00531 1.43392 1185. RY*( 2) C 93 0.00184 1.35082 1186. RY*( 3) C 93 0.00099 0.54955 1187. RY*( 4) C 93 0.00077 1.67025 1188. RY*( 5) C 93 0.00047 2.20416 1189. RY*( 6) C 93 0.00043 2.09165 1190. RY*( 7) C 93 0.00028 2.91876 1191. RY*( 8) C 93 0.00016 2.78299 1192. RY*( 9) C 93 0.00013 4.50570 1193. RY*( 10) C 93 0.00009 1.08855 1194. RY*( 11) C 93 0.00003 2.82839 1195. RY*( 12) C 93 0.00003 3.63662 1196. RY*( 13) C 93 0.00002 2.65431 1197. RY*( 14) C 93 0.00001 2.71260 1198. RY*( 15) C 93 0.00000 3.13324 1199. RY*( 16) C 93 0.00001 18.80248 1200. RY*( 17) C 93 0.00000 3.36940 1201. RY*( 18) C 93 0.00000 2.90089 1202. RY*( 1) H 94 0.00309 0.56022 1203. RY*( 2) H 94 0.00027 2.35089 1204. RY*( 3) H 94 0.00027 1.91087 1205. RY*( 4) H 94 0.00007 2.57452 1206. RY*( 5) H 94 0.00003 2.79621 1207. RY*( 1) C 95 0.00546 1.47233 1208. RY*( 2) C 95 0.00188 1.51623 1209. RY*( 3) C 95 0.00099 0.53628 1210. RY*( 4) C 95 0.00070 2.43202 1211. RY*( 5) C 95 0.00046 2.50004 1212. RY*( 6) C 95 0.00025 2.18762 1213. RY*( 7) C 95 0.00018 3.26700 1214. RY*( 8) C 95 0.00009 1.78517 1215. RY*( 9) C 95 0.00006 3.33845 1216. RY*( 10) C 95 0.00004 1.88034 1217. RY*( 11) C 95 0.00003 1.94277 1218. RY*( 12) C 95 0.00002 4.48676 1219. RY*( 13) C 95 0.00003 2.19507 1220. RY*( 14) C 95 0.00001 2.93096 1221. RY*( 15) C 95 0.00001 3.24801 1222. RY*( 16) C 95 0.00000 3.54816 1223. RY*( 17) C 95 0.00000 16.78956 1224. RY*( 18) C 95 0.00000 3.12803 1225. RY*( 1) H 96 0.00187 0.53394 1226. RY*( 2) H 96 0.00022 2.21713 1227. RY*( 3) H 96 0.00023 1.87725 1228. RY*( 4) H 96 0.00006 2.52812 1229. RY*( 5) H 96 0.00004 2.76148 1230. RY*( 1) C 97 0.00532 1.43323 1231. RY*( 2) C 97 0.00185 1.37925 1232. RY*( 3) C 97 0.00108 0.58157 1233. RY*( 4) C 97 0.00081 1.56935 1234. RY*( 5) C 97 0.00046 2.21937 1235. RY*( 6) C 97 0.00044 2.16219 1236. RY*( 7) C 97 0.00027 2.89622 1237. RY*( 8) C 97 0.00017 2.58498 1238. RY*( 9) C 97 0.00013 4.48613 1239. RY*( 10) C 97 0.00009 1.49496 1240. RY*( 11) C 97 0.00003 2.96002 1241. RY*( 12) C 97 0.00003 3.97465 1242. RY*( 13) C 97 0.00002 2.20554 1243. RY*( 14) C 97 0.00000 3.33229 1244. RY*( 15) C 97 0.00001 2.70704 1245. RY*( 16) C 97 0.00001 2.78408 1246. RY*( 17) C 97 0.00000 3.38666 1247. RY*( 18) C 97 0.00001 18.48658 1248. RY*( 1) H 98 0.00301 0.55394 1249. RY*( 2) H 98 0.00028 2.33637 1250. RY*( 3) H 98 0.00027 1.92442 1251. RY*( 4) H 98 0.00007 2.56712 1252. RY*( 5) H 98 0.00004 2.80020 1253. RY*( 1) C 99 0.00664 1.32478 1254. RY*( 2) C 99 0.00441 1.21182 1255. RY*( 3) C 99 0.00392 0.87505 1256. RY*( 4) C 99 0.00210 1.05704 1257. RY*( 5) C 99 0.00067 2.72774 1258. RY*( 6) C 99 0.00049 2.65183 1259. RY*( 7) C 99 0.00043 3.40141 1260. RY*( 8) C 99 0.00028 2.44387 1261. RY*( 9) C 99 0.00029 1.65999 1262. RY*( 10) C 99 0.00014 3.11900 1263. RY*( 11) C 99 0.00010 3.14551 1264. RY*( 12) C 99 0.00010 2.33213 1265. RY*( 13) C 99 0.00006 3.82952 1266. RY*( 14) C 99 0.00004 3.49418 1267. RY*( 15) C 99 0.00004 2.34548 1268. RY*( 16) C 99 0.00000 2.98103 1269. RY*( 17) C 99 0.00001 20.57934 1270. RY*( 18) C 99 0.00001 3.46571 1271. RY*( 1) C 100 0.00577 0.97779 1272. RY*( 2) C 100 0.00188 1.09632 1273. RY*( 3) C 100 0.00172 1.07334 1274. RY*( 4) C 100 0.00061 2.18726 1275. RY*( 5) C 100 0.00049 2.02351 1276. RY*( 6) C 100 0.00038 2.84605 1277. RY*( 7) C 100 0.00027 2.12815 1278. RY*( 8) C 100 0.00025 2.77804 1279. RY*( 9) C 100 0.00019 1.44721 1280. RY*( 10) C 100 0.00017 2.31653 1281. RY*( 11) C 100 0.00012 2.64129 1282. RY*( 12) C 100 0.00009 2.58143 1283. RY*( 13) C 100 0.00005 4.53507 1284. RY*( 14) C 100 0.00005 1.69489 1285. RY*( 15) C 100 0.00001 4.01107 1286. RY*( 16) C 100 0.00002 3.12166 1287. RY*( 17) C 100 0.00002 4.46573 1288. RY*( 18) C 100 0.00000 20.05128 1289. RY*( 1) H 101 0.00630 0.74049 1290. RY*( 2) H 101 0.00019 2.52888 1291. RY*( 3) H 101 0.00019 2.28689 1292. RY*( 4) H 101 0.00015 2.43662 1293. RY*( 5) H 101 0.00007 3.05730 1294. RY*( 1) C 102 0.00275 0.73066 1295. RY*( 2) C 102 0.00198 0.78459 1296. RY*( 3) C 102 0.00066 0.95008 1297. RY*( 4) C 102 0.00027 1.35584 1298. RY*( 5) C 102 0.00016 1.55063 1299. RY*( 6) C 102 0.00013 1.79257 1300. RY*( 7) C 102 0.00010 1.25310 1301. RY*( 8) C 102 0.00008 1.63170 1302. RY*( 9) C 102 0.00005 1.22250 1303. RY*( 10) C 102 0.00001 3.41623 1304. RY*( 11) C 102 0.00002 2.45463 1305. RY*( 12) C 102 0.00000 3.54539 1306. RY*( 13) C 102 0.00001 3.06937 1307. RY*( 14) C 102 0.00001 3.50877 1308. RY*( 15) C 102 0.00001 3.13303 1309. RY*( 16) C 102 0.00001 3.31973 1310. RY*( 17) C 102 0.00000 22.32078 1311. RY*( 18) C 102 0.00000 3.27439 1312. RY*( 1) H 103 0.00212 0.88882 1313. RY*( 2) H 103 0.00025 2.05722 1314. RY*( 3) H 103 0.00014 1.95433 1315. RY*( 4) H 103 0.00010 2.12295 1316. RY*( 5) H 103 0.00005 2.75996 1317. RY*( 1) H 104 0.00185 0.71740 1318. RY*( 2) H 104 0.00017 1.98679 1319. RY*( 3) H 104 0.00014 2.16349 1320. RY*( 4) H 104 0.00010 1.97808 1321. RY*( 5) H 104 0.00003 2.74491 1322. RY*( 1) H 105 0.00164 0.73459 1323. RY*( 2) H 105 0.00018 2.16171 1324. RY*( 3) H 105 0.00012 1.95389 1325. RY*( 4) H 105 0.00012 2.01670 1326. RY*( 5) H 105 0.00002 2.63659 1327. RY*( 1) C 106 0.00296 0.78388 1328. RY*( 2) C 106 0.00186 0.89534 1329. RY*( 3) C 106 0.00068 1.07288 1330. RY*( 4) C 106 0.00034 1.21298 1331. RY*( 5) C 106 0.00025 1.00705 1332. RY*( 6) C 106 0.00014 1.32784 1333. RY*( 7) C 106 0.00015 1.99167 1334. RY*( 8) C 106 0.00009 1.62163 1335. RY*( 9) C 106 0.00007 2.33225 1336. RY*( 10) C 106 0.00003 2.15690 1337. RY*( 11) C 106 0.00001 2.87013 1338. RY*( 12) C 106 0.00002 3.05958 1339. RY*( 13) C 106 0.00000 22.62212 1340. RY*( 14) C 106 0.00001 3.23175 1341. RY*( 15) C 106 0.00001 3.03448 1342. RY*( 16) C 106 0.00001 3.25627 1343. RY*( 17) C 106 0.00001 3.43200 1344. RY*( 18) C 106 0.00000 3.54517 1345. RY*( 1) H 107 0.00279 0.56457 1346. RY*( 2) H 107 0.00032 2.24440 1347. RY*( 3) H 107 0.00016 2.19738 1348. RY*( 4) H 107 0.00008 2.01201 1349. RY*( 5) H 107 0.00005 2.84768 1350. RY*( 1) H 108 0.00290 0.64078 1351. RY*( 2) H 108 0.00029 2.20283 1352. RY*( 3) H 108 0.00015 2.20359 1353. RY*( 4) H 108 0.00010 2.12460 1354. RY*( 5) H 108 0.00005 2.80140 1355. RY*( 1) H 109 0.00163 0.69385 1356. RY*( 2) H 109 0.00023 2.00383 1357. RY*( 3) H 109 0.00018 2.03032 1358. RY*( 4) H 109 0.00015 2.11225 1359. RY*( 5) H 109 0.00002 2.71846 1360. RY*( 1) C 110 0.00554 0.99660 1361. RY*( 2) C 110 0.00222 1.05621 1362. RY*( 3) C 110 0.00178 1.11151 1363. RY*( 4) C 110 0.00068 2.29893 1364. RY*( 5) C 110 0.00057 1.61121 1365. RY*( 6) C 110 0.00042 2.98764 1366. RY*( 7) C 110 0.00029 2.14711 1367. RY*( 8) C 110 0.00026 2.78078 1368. RY*( 9) C 110 0.00022 2.53788 1369. RY*( 10) C 110 0.00017 1.42906 1370. RY*( 11) C 110 0.00011 2.06949 1371. RY*( 12) C 110 0.00012 2.77929 1372. RY*( 13) C 110 0.00005 2.67820 1373. RY*( 14) C 110 0.00005 3.96188 1374. RY*( 15) C 110 0.00002 3.86808 1375. RY*( 16) C 110 0.00001 4.17393 1376. RY*( 17) C 110 0.00002 3.43590 1377. RY*( 18) C 110 0.00000 20.36526 1378. RY*( 1) H 111 0.00714 0.89878 1379. RY*( 2) H 111 0.00030 2.67859 1380. RY*( 3) H 111 0.00020 2.30435 1381. RY*( 4) H 111 0.00015 2.45462 1382. RY*( 5) H 111 0.00007 3.06375 1383. RY*( 1) C 112 0.00293 0.73368 1384. RY*( 2) C 112 0.00215 0.80934 1385. RY*( 3) C 112 0.00074 0.98373 1386. RY*( 4) C 112 0.00031 1.17129 1387. RY*( 5) C 112 0.00020 1.12794 1388. RY*( 6) C 112 0.00014 2.25531 1389. RY*( 7) C 112 0.00014 1.21696 1390. RY*( 8) C 112 0.00009 1.76082 1391. RY*( 9) C 112 0.00006 2.52435 1392. RY*( 10) C 112 0.00002 2.95474 1393. RY*( 11) C 112 0.00003 1.66222 1394. RY*( 12) C 112 0.00000 3.22263 1395. RY*( 13) C 112 0.00000 3.22919 1396. RY*( 14) C 112 0.00000 3.50401 1397. RY*( 15) C 112 0.00000 22.24914 1398. RY*( 16) C 112 0.00000 3.51738 1399. RY*( 17) C 112 0.00001 3.22632 1400. RY*( 18) C 112 0.00000 3.38472 1401. RY*( 1) H 113 0.00170 0.68146 1402. RY*( 2) H 113 0.00024 2.02636 1403. RY*( 3) H 113 0.00015 2.18112 1404. RY*( 4) H 113 0.00012 1.95826 1405. RY*( 5) H 113 0.00002 2.67305 1406. RY*( 1) H 114 0.00168 0.63487 1407. RY*( 2) H 114 0.00021 2.04837 1408. RY*( 3) H 114 0.00013 2.18195 1409. RY*( 4) H 114 0.00012 2.08072 1410. RY*( 5) H 114 0.00003 2.71002 1411. RY*( 1) H 115 0.00234 0.70482 1412. RY*( 2) H 115 0.00020 2.46496 1413. RY*( 3) H 115 0.00014 2.01258 1414. RY*( 4) H 115 0.00011 2.21014 1415. RY*( 5) H 115 0.00004 2.65875 1416. RY*( 1) C 116 0.00293 0.71839 1417. RY*( 2) C 116 0.00179 0.82742 1418. RY*( 3) C 116 0.00064 0.97950 1419. RY*( 4) C 116 0.00026 1.34660 1420. RY*( 5) C 116 0.00017 1.20657 1421. RY*( 6) C 116 0.00014 1.87256 1422. RY*( 7) C 116 0.00010 1.25031 1423. RY*( 8) C 116 0.00008 2.34728 1424. RY*( 9) C 116 0.00004 1.19285 1425. RY*( 10) C 116 0.00003 2.49138 1426. RY*( 11) C 116 0.00000 3.17022 1427. RY*( 12) C 116 0.00000 3.42151 1428. RY*( 13) C 116 0.00001 3.04088 1429. RY*( 14) C 116 0.00000 3.41914 1430. RY*( 15) C 116 0.00000 22.00748 1431. RY*( 16) C 116 0.00000 3.48577 1432. RY*( 17) C 116 0.00000 3.36583 1433. RY*( 18) C 116 0.00001 3.06869 1434. RY*( 1) H 117 0.00129 0.75951 1435. RY*( 2) H 117 0.00019 2.11124 1436. RY*( 3) H 117 0.00014 1.97309 1437. RY*( 4) H 117 0.00011 2.10941 1438. RY*( 5) H 117 0.00003 2.69307 1439. RY*( 1) H 118 0.00169 0.63599 1440. RY*( 2) H 118 0.00016 2.04444 1441. RY*( 3) H 118 0.00014 2.02369 1442. RY*( 4) H 118 0.00011 2.19158 1443. RY*( 5) H 118 0.00003 2.65914 1444. RY*( 1) H 119 0.00154 0.73837 1445. RY*( 2) H 119 0.00020 2.16312 1446. RY*( 3) H 119 0.00013 1.95429 1447. RY*( 4) H 119 0.00011 1.98873 1448. RY*( 5) H 119 0.00002 2.63540 1449. BD*( 1)Sn 1 - P 2 0.03789 0.12172 1450. BD*( 1)Sn 1 - P 61 0.10517 -0.05009 194(g),1499(r) 1451. BD*( 1) P 2 - C 3 0.04918 0.17109 1452. BD*( 1) P 2 - C 32 0.06084 0.18015 1453. BD*( 1) C 3 - C 4 0.03398 0.51202 1454. BD*( 1) C 3 - C 11 0.03791 0.51583 1455. BD*( 2) C 3 - C 11 0.38605 0.01637 1463(v),1457(v),1487(r) 194(r),1477(v),1478(v) 330(g),1452(v),307(v) 1449(v) 1456. BD*( 1) C 4 - C 5 0.02854 0.52544 1457. BD*( 2) C 4 - C 5 0.33772 0.02377 1463(v),1455(v),261(g) 1468(v),1469(v),194(r) 1458. BD*( 1) C 4 - C 12 0.03574 0.37720 1459. BD*( 1) C 5 - H 6 0.01744 0.40318 1460. BD*( 1) C 5 - C 7 0.01649 0.53078 1461. BD*( 1) C 7 - H 8 0.01580 0.39598 1462. BD*( 1) C 7 - C 9 0.01657 0.53366 1463. BD*( 2) C 7 - C 9 0.33565 0.01900 1455(v),1457(v),284(g) 307(g) 1464. BD*( 1) C 9 - H 10 0.01786 0.40094 1465. BD*( 1) C 9 - C 11 0.02888 0.52158 1466. BD*( 1) C 11 - C 22 0.03545 0.37676 1467. BD*( 1) C 12 - H 13 0.02872 0.39978 1468. BD*( 1) C 12 - C 14 0.02019 0.32896 1469. BD*( 1) C 12 - C 18 0.01807 0.33447 1470. BD*( 1) C 14 - H 15 0.00941 0.36346 1471. BD*( 1) C 14 - H 16 0.00912 0.36809 1472. BD*( 1) C 14 - H 17 0.00933 0.38110 1473. BD*( 1) C 18 - H 19 0.00667 0.36893 1474. BD*( 1) C 18 - H 20 0.00675 0.36422 1475. BD*( 1) C 18 - H 21 0.01065 0.35963 1476. BD*( 1) C 22 - H 23 0.02451 0.41507 1477. BD*( 1) C 22 - C 24 0.01940 0.33567 1478. BD*( 1) C 22 - C 28 0.01854 0.32973 1479. BD*( 1) C 24 - H 25 0.00953 0.36745 1480. BD*( 1) C 24 - H 26 0.00752 0.36930 1481. BD*( 1) C 24 - H 27 0.00685 0.39740 1482. BD*( 1) C 28 - H 29 0.00690 0.37870 1483. BD*( 1) C 28 - H 30 0.00715 0.36384 1484. BD*( 1) C 28 - H 31 0.01022 0.36620 1485. BD*( 1) C 32 - C 33 0.03537 0.51507 1486. BD*( 1) C 32 - C 40 0.03194 0.50913 1487. BD*( 2) C 32 - C 40 0.38681 0.01792 1495(v),1489(v),1455(r) 1451(v),1509(v),1510(v) 631(g),608(v),194(r) 1488. BD*( 1) C 33 - C 34 0.02777 0.52177 1489. BD*( 2) C 33 - C 34 0.34980 0.02160 1495(v),1487(v),194(r) 562(g),1500(v),1501(v) 543(g) 1490. BD*( 1) C 33 - C 41 0.03614 0.37814 1491. BD*( 1) C 34 - H 35 0.01742 0.40196 1492. BD*( 1) C 34 - C 36 0.01649 0.53264 1493. BD*( 1) C 36 - H 37 0.01583 0.39605 1494. BD*( 1) C 36 - C 38 0.01670 0.53422 1495. BD*( 2) C 36 - C 38 0.34190 0.01931 1487(v),1489(v),585(g) 608(g) 1496. BD*( 1) C 38 - H 39 0.01777 0.40231 1497. BD*( 1) C 38 - C 40 0.02813 0.52409 1498. BD*( 1) C 40 - C 51 0.03512 0.37549 1499. BD*( 1) C 41 - H 42 0.05070 0.37515 1500. BD*( 1) C 41 - C 43 0.02174 0.33475 1501. BD*( 1) C 41 - C 47 0.01800 0.32623 1502. BD*( 1) C 43 - H 44 0.00932 0.36117 1503. BD*( 1) C 43 - H 45 0.00836 0.37344 1504. BD*( 1) C 43 - H 46 0.00652 0.38085 1505. BD*( 1) C 47 - H 48 0.00662 0.36517 1506. BD*( 1) C 47 - H 49 0.00696 0.36171 1507. BD*( 1) C 47 - H 50 0.01005 0.35514 1508. BD*( 1) C 51 - H 52 0.02615 0.41480 1509. BD*( 1) C 51 - C 53 0.01846 0.33720 1510. BD*( 1) C 51 - C 57 0.01847 0.33458 1511. BD*( 1) C 53 - H 54 0.00988 0.36851 1512. BD*( 1) C 53 - H 55 0.00759 0.37078 1513. BD*( 1) C 53 - H 56 0.00671 0.39796 1514. BD*( 1) C 57 - H 58 0.00643 0.37368 1515. BD*( 1) C 57 - H 59 0.00692 0.36744 1516. BD*( 1) C 57 - H 60 0.00971 0.36601 1517. BD*( 1) P 61 - C 62 0.06379 0.19303 1518. BD*( 1) P 61 - C 91 0.10508 0.18532 194(v),826(g),198(v),1555(v) 825(g),1564(v) 1519. BD*( 1) C 62 - C 63 0.03658 0.50247 1520. BD*( 1) C 62 - C 70 0.03645 0.50139 1521. BD*( 2) C 62 - C 70 0.39782 0.00853 1529(v),1523(v),1552(r) 1518(v),1544(v),954(g) 1543(v),848(g),931(v) 1522. BD*( 1) C 63 - C 64 0.02821 0.51925 1523. BD*( 2) C 63 - C 64 0.32885 0.01749 1529(v),1521(v),885(g) 1534(v),1535(v),1563(r) 1524. BD*( 1) C 63 - C 71 0.03513 0.37810 1525. BD*( 1) C 64 - H 65 0.01767 0.39580 1526. BD*( 1) C 64 - C 66 0.01646 0.52391 1527. BD*( 1) C 66 - H 67 0.01571 0.39029 1528. BD*( 1) C 66 - C 68 0.01651 0.52571 1529. BD*( 2) C 66 - C 68 0.33334 0.01244 1521(v),1523(v),908(g) 931(g) 1530. BD*( 1) C 68 - H 69 0.01759 0.39432 1531. BD*( 1) C 68 - C 70 0.02767 0.51522 1532. BD*( 1) C 70 - C 81 0.03527 0.36645 1533. BD*( 1) C 71 - H 72 0.02693 0.39940 1534. BD*( 1) C 71 - C 73 0.01876 0.33190 1535. BD*( 1) C 71 - C 77 0.01833 0.33079 1536. BD*( 1) C 73 - H 74 0.00972 0.36383 1537. BD*( 1) C 73 - H 75 0.00761 0.36802 1538. BD*( 1) C 73 - H 76 0.00679 0.39314 1539. BD*( 1) C 77 - H 78 0.00640 0.36965 1540. BD*( 1) C 77 - H 79 0.00703 0.36397 1541. BD*( 1) C 77 - H 80 0.00976 0.36160 1542. BD*( 1) C 81 - H 82 0.02986 0.39280 1543. BD*( 1) C 81 - C 83 0.01944 0.32223 1544. BD*( 1) C 81 - C 87 0.01953 0.32327 1545. BD*( 1) C 83 - H 84 0.00755 0.37605 1546. BD*( 1) C 83 - H 85 0.00712 0.35840 1547. BD*( 1) C 83 - H 86 0.01047 0.35753 1548. BD*( 1) C 87 - H 88 0.01007 0.35995 1549. BD*( 1) C 87 - H 89 0.00755 0.35787 1550. BD*( 1) C 87 - H 90 0.00857 0.37974 1551. BD*( 1) C 91 - C 92 0.03400 0.50090 1552. BD*( 2) C 91 - C 92 0.39738 0.00960 1558(v),1563(v),1521(r) 1450(v),1566(v),1517(v) 1567(v),1168(g),194(r) 1186(v) 1553. BD*( 1) C 91 - C 99 0.03461 0.49837 1554. BD*( 1) C 92 - C 93 0.02719 0.51655 1555. BD*( 1) C 92 - C 100 0.03455 0.37107 1556. BD*( 1) C 93 - H 94 0.01770 0.39693 1557. BD*( 1) C 93 - C 95 0.01667 0.52827 1558. BD*( 2) C 93 - C 95 0.33451 0.01382 1563(v),1552(v),1209(g) 1186(g) 1559. BD*( 1) C 95 - H 96 0.01584 0.39075 1560. BD*( 1) C 95 - C 97 0.01664 0.52664 1561. BD*( 1) C 97 - H 98 0.01769 0.39695 1562. BD*( 1) C 97 - C 99 0.02768 0.51710 1563. BD*( 2) C 97 - C 99 0.33357 0.01616 1558(v),1552(v),1232(g) 1575(v),1576(v),1523(r) 1564. BD*( 1) C 99 - C 110 0.03517 0.37461 1565. BD*( 1) C 100 - H 101 0.02521 0.40692 1566. BD*( 1) C 100 - C 102 0.01841 0.32595 1567. BD*( 1) C 100 - C 106 0.01716 0.33056 1568. BD*( 1) C 102 - H 103 0.00734 0.38398 1569. BD*( 1) C 102 - H 104 0.00810 0.36786 1570. BD*( 1) C 102 - H 105 0.00955 0.36066 1571. BD*( 1) C 106 - H 107 0.00763 0.37395 1572. BD*( 1) C 106 - H 108 0.00721 0.38902 1573. BD*( 1) C 106 - H 109 0.01089 0.36839 1574. BD*( 1) C 110 - H 111 0.02530 0.40633 1575. BD*( 1) C 110 - C 112 0.01872 0.32822 1576. BD*( 1) C 110 - C 116 0.01812 0.32571 1577. BD*( 1) C 112 - H 113 0.00949 0.36371 1578. BD*( 1) C 112 - H 114 0.00781 0.36769 1579. BD*( 1) C 112 - H 115 0.00699 0.39534 1580. BD*( 1) C 116 - H 117 0.00655 0.37911 1581. BD*( 1) C 116 - H 118 0.00709 0.36293 1582. BD*( 1) C 116 - H 119 0.00992 0.36202 ------------------------------- Total Lewis 428.02269 ( 98.1703%) Valence non-Lewis 7.14347 ( 1.6384%) Rydberg non-Lewis 0.83384 ( 0.1912%) ------------------------------- Total unit 1 436.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 164 135 181 169 158 178 152 190 174 140 Sorting of NBOs: 182 187 186 175 170 146 149 161 153 172 Sorting of NBOs: 157 184 145 141 160 179 180 173 143 171 Sorting of NBOs: 185 183 155 147 192 188 148 177 159 151 Sorting of NBOs: 154 144 142 156 163 191 176 189 150 162 Sorting of NBOs: 165 136 168 167 166 139 137 138 80 109 Sorting of NBOs: 112 78 103 14 46 105 44 72 12 71 Sorting of NBOs: 74 83 114 106 37 6 8 40 38 49 Sorting of NBOs: 5 17 42 84 116 76 107 53 10 18 Sorting of NBOs: 52 95 96 50 21 87 128 127 118 86 Sorting of NBOs: 20 30 62 119 29 61 70 69 4 3 Sorting of NBOs: 79 111 82 113 77 108 45 13 43 16 Sorting of NBOs: 11 48 97 59 99 57 58 98 102 100 Sorting of NBOs: 101 55 120 134 27 93 24 132 133 23 Sorting of NBOs: 122 36 25 54 121 56 26 92 22 91 Sorting of NBOs: 34 51 35 131 68 125 129 130 88 123 Sorting of NBOs: 90 89 67 94 66 31 126 124 63 32 Sorting of NBOs: 33 65 64 28 85 117 19 60 196 195 Sorting of NBOs: 1 193 81 110 73 104 115 75 15 47 Sorting of NBOs: 7 41 9 39 2 1450 1521 1552 1529 1558 Sorting of NBOs: 1563 1455 1523 1487 1463 1495 1489 194 1457 1449 Sorting of NBOs: 1451 1452 1518 1517 1543 1544 1576 1566 1501 1575 Sorting of NBOs: 1468 1478 1567 1535 1534 1469 1510 1500 1477 1509 Sorting of NBOs: 1507 1547 1549 1546 1475 1548 1570 1502 1541 1506 Sorting of NBOs: 1582 1581 1470 1577 1536 1483 1540 1474 1505 1516 Sorting of NBOs: 1484 1532 1515 1479 1578 1569 1537 1471 1573 1511 Sorting of NBOs: 1473 1480 1539 1512 1555 1503 1514 1571 1564 1499 Sorting of NBOs: 1498 1545 1466 1458 1524 1490 1482 1580 1550 1504 Sorting of NBOs: 1472 1568 1572 1527 1559 1542 1538 1530 1579 1525 Sorting of NBOs: 1461 1493 1556 1561 1481 1513 1533 1467 1464 1491 Sorting of NBOs: 1496 1459 1574 1565 1508 1476 1553 1551 1520 1519 Sorting of NBOs: 197 1486 1453 1485 1531 1454 1554 1562 1522 1465 Sorting of NBOs: 1488 1526 1497 1456 1528 1560 1557 908 924 585 Sorting of NBOs: 1460 1492 1462 1225 1494 300 1209 601 901 284 Sorting of NBOs: 323 1186 277 947 624 578 1248 608 514 1202 Sorting of NBOs: 815 698 1345 307 1138 782 1232 1044 387 1016 Sorting of NBOs: 931 885 481 198 1049 420 1105 665 688 1406 Sorting of NBOs: 1439 1350 721 1011 1133 693 1401 810 787 397 Sorting of NBOs: 199 777 476 1355 486 828 830 425 1021 1411 Sorting of NBOs: 827 1115 703 792 1082 402 1026 392 204 1317 Sorting of NBOs: 1416 491 820 458 1294 759 430 1383 704 993 Sorting of NBOs: 1322 1054 988 519 1444 1289 369 954 201 1110 Sorting of NBOs: 726 1434 1083 261 453 403 206 731 1327 1295 Sorting of NBOs: 543 754 670 793 1077 1027 760 459 492 1384 Sorting of NBOs: 202 364 562 994 1417 1116 509 1100 671 1168 Sorting of NBOs: 330 826 370 242 1255 1084 738 1312 673 1328 Sorting of NBOs: 1378 1028 1117 849 404 1150 460 437 205 1119 Sorting of NBOs: 1296 705 493 1143 736 1059 970 1271 1418 995 Sorting of NBOs: 346 1385 435 794 867 761 647 631 1360 831 Sorting of NBOs: 1331 848 347 672 1060 436 630 866 648 971 Sorting of NBOs: 203 1361 1256 1061 737 224 765 1329 1273 374 Sorting of NBOs: 972 632 331 938 1193 243 371 1272 348 464 Sorting of NBOs: 462 868 1149 372 1362 226 649 207 1387 997 Sorting of NBOs: 763 1169 708 1167 999 996 955 1386 545 526 Sorting of NBOs: 1424 1118 329 706 1420 1254 1330 1086 1389 832 Sorting of NBOs: 1302 953 268 497 675 798 1422 1300 244 569 Sorting of NBOs: 709 1089 525 762 495 561 461 544 373 260 Sorting of NBOs: 223 527 674 405 892 1253 1090 1332 1174 407 Sorting of NBOs: 208 494 328 1419 629 336 1185 1085 865 1297 Sorting of NBOs: 524 930 607 884 1148 306 1166 1031 225 1231 Sorting of NBOs: 952 1032 241 825 1029 745 795 847 378 291 Sorting of NBOs: 929 650 542 606 1369 1230 1184 560 883 259 Sorting of NBOs: 305 1279 1151 906 1207 1121 282 583 1239 797 Sorting of NBOs: 410 1208 907 1034 376 314 615 283 584 408 Sorting of NBOs: 833 1298 979 829 850 1233 886 959 308 1069 Sorting of NBOs: 677 609 351 592 1364 637 1334 230 1301 796 Sorting of NBOs: 800 563 1261 1124 1393 1187 443 262 932 873 Sorting of NBOs: 1284 1002 1154 500 444 740 1030 711 913 1390 Sorting of NBOs: 229 411 1214 1299 1156 593 852 855 496 530 Sorting of NBOs: 915 744 679 1421 1227 925 1216 602 1040 1000 Sorting of NBOs: 248 903 1087 1204 302 279 580 1250 228 531 Sorting of NBOs: 1217 289 690 375 812 1051 325 1324 1446 1314 Sorting of NBOs: 768 1404 626 1014 980 1140 521 659 1102 822 Sorting of NBOs: 1046 516 479 1436 780 934 1112 1320 710 1018 Sorting of NBOs: 465 529 1056 1318 1135 1136 1447 511 1333 1144 Sorting of NBOs: 1057 784 522 467 1113 974 1356 817 749 1023 Sorting of NBOs: 428 1106 590 1348 789 1413 1145 1325 477 778 Sorting of NBOs: 1012 949 732 724 823 406 1275 488 1441 422 Sorting of NBOs: 729 1402 678 1357 1050 1063 388 723 431 438 Sorting of NBOs: 728 433 1440 395 1407 432 854 1088 976 733 Sorting of NBOs: 1017 1313 427 482 1065 816 1155 1146 783 426 Sorting of NBOs: 1370 393 389 1045 423 701 399 515 727 1072 Sorting of NBOs: 1107 1409 512 734 853 390 1153 1189 811 1134 Sorting of NBOs: 713 689 1055 1139 565 1111 821 1047 1437 1103 Sorting of NBOs: 421 1435 1358 1315 802 520 1353 483 510 813 Sorting of NBOs: 1277 818 1122 352 888 394 549 1067 264 231 Sorting of NBOs: 1366 484 1108 210 400 766 1336 478 779 973 Sorting of NBOs: 1323 1235 653 1445 1319 722 707 1013 1101 1141 Sorting of NBOs: 517 1120 1403 1408 790 1024 1274 1212 301 1442 Sorting of NBOs: 588 489 263 1219 309 695 1347 439 699 1351 Sorting of NBOs: 552 1352 1188 1052 1242 564 845 1414 926 696 Sorting of NBOs: 764 1226 610 603 1123 1234 691 887 213 356 Sorting of NBOs: 785 948 806 1019 998 310 1070 1346 611 532 Sorting of NBOs: 218 651 1388 656 911 667 933 349 285 366 Sorting of NBOs: 215 756 1291 278 990 1079 398 916 579 1363 Sorting of NBOs: 655 894 287 1380 312 409 449 872 1036 1280 Sorting of NBOs: 324 625 636 355 941 1152 746 839 1264 1335 Sorting of NBOs: 875 1249 617 463 1267 586 1423 902 499 1203 Sorting of NBOs: 694 1062 668 676 909 658 1068 455 271 446 Sorting of NBOs: 851 358 253 216 1001 377 456 1080 712 1033 Sorting of NBOs: 338 639 1210 1091 1292 666 249 367 487 757 Sorting of NBOs: 840 1260 466 1022 1178 700 1381 1304 365 788 Sorting of NBOs: 989 454 1412 613 742 1177 547 442 755 1425 Sorting of NBOs: 1147 991 836 1211 960 1173 910 211 1391 927 Sorting of NBOs: 1228 1290 767 604 643 303 1368 286 747 735 Sorting of NBOs: 1078 587 505 513 835 957 904 528 1251 950 Sorting of NBOs: 280 326 627 1205 890 581 920 1282 981 1237 Sorting of NBOs: 634 357 227 554 434 566 1125 1058 252 1171 Sorting of NBOs: 246 893 265 523 824 354 335 498 1448 570 Sorting of NBOs: 1326 490 316 401 1281 791 814 429 1114 251 Sorting of NBOs: 1258 1137 1196 1025 1415 1443 1015 652 391 1048 Sorting of NBOs: 1405 1109 480 781 518 1372 1379 342 1053 702 Sorting of NBOs: 819 870 1142 1438 485 773 983 878 697 501 Sorting of NBOs: 1244 1410 1197 1359 977 725 1170 424 1020 964 Sorting of NBOs: 692 1257 945 799 214 550 276 786 1321 618 Sorting of NBOs: 956 743 353 869 936 546 966 928 445 1316 Sorting of NBOs: 304 1229 350 605 1066 1104 396 571 1278 1371 Sorting of NBOs: 1367 1191 1245 234 633 961 739 951 730 1206 Sorting of NBOs: 212 319 905 898 1252 327 470 1354 281 582 Sorting of NBOs: 628 318 1194 333 876 332 1276 1349 896 889 Sorting of NBOs: 921 536 1337 963 978 472 1236 441 1201 771 Sorting of NBOs: 940 245 834 612 1190 551 1220 415 1176 296 Sorting of NBOs: 416 858 440 935 880 266 1392 775 1240 944 Sorting of NBOs: 343 533 992 644 1160 962 967 1268 534 379 Sorting of NBOs: 1162 238 508 577 1365 669 1129 1081 311 862 Sorting of NBOs: 256 1163 838 567 1096 1181 654 539 975 548 Sorting of NBOs: 557 1341 368 684 758 859 1428 457 1293 987 Sorting of NBOs: 1338 1005 272 1382 473 1433 1306 270 1064 1038 Sorting of NBOs: 273 623 640 918 1262 1286 809 1224 1308 1198 Sorting of NBOs: 804 297 1094 1263 1132 874 1007 619 250 857 Sorting of NBOs: 716 417 535 317 383 247 741 1426 235 1175 Sorting of NBOs: 575 294 475 600 1158 315 946 638 418 209 Sorting of NBOs: 537 450 299 255 1161 1394 293 1399 621 1395 Sorting of NBOs: 860 1098 1340 471 715 719 923 339 361 1221 Sorting of NBOs: 805 1130 504 474 660 1342 661 1213 776 856 Sorting of NBOs: 359 1128 1311 912 1099 589 553 288 1004 555 Sorting of NBOs: 942 681 1092 236 1126 382 1035 1010 1037 914 Sorting of NBOs: 1043 597 774 414 1309 233 1243 290 591 232 Sorting of NBOs: 879 687 750 337 1215 620 686 680 770 334 Sorting of NBOs: 507 1157 657 1009 413 1432 1200 864 807 573 Sorting of NBOs: 1400 384 803 1246 1076 541 506 683 772 451 Sorting of NBOs: 1259 1039 380 720 1165 801 1303 386 900 1429 Sorting of NBOs: 871 1427 895 1343 341 1376 1183 982 1006 1095 Sorting of NBOs: 718 275 363 1270 240 635 882 502 1431 596 Sorting of NBOs: 1266 385 419 1041 1396 1307 559 1008 1398 837 Sorting of NBOs: 922 646 714 258 1131 1159 1093 969 1172 958 Sorting of NBOs: 985 642 1344 1305 1222 469 751 1180 897 685 Sorting of NBOs: 298 1071 641 1195 1179 340 345 254 556 861 Sorting of NBOs: 1073 877 965 599 1265 538 663 1374 269 292 Sorting of NBOs: 595 572 939 321 616 1373 917 1241 360 662 Sorting of NBOs: 1285 322 574 447 1375 267 937 748 1287 313 Sorting of NBOs: 1238 1218 448 1192 568 1283 614 237 891 752 Sorting of NBOs: 984 594 1074 217 200 842 221 844 841 220 Sorting of NBOs: 219 843 598 295 576 919 1223 320 622 274 Sorting of NBOs: 1247 943 1199 899 1075 344 753 1288 1377 645 Sorting of NBOs: 452 558 1182 986 1269 968 881 257 664 239 Sorting of NBOs: 362 863 540 1164 1430 1003 1397 1310 1097 808 Sorting of NBOs: 412 682 503 1042 717 1339 1127 769 381 468 Sorting of NBOs: 222 846 Reordering of NBOs for storage: 164 135 181 169 158 178 152 190 174 140 Reordering of NBOs for storage: 182 187 186 175 170 146 149 161 153 172 Reordering of NBOs for storage: 157 184 145 141 160 179 180 173 143 171 Reordering of NBOs for storage: 185 183 155 147 192 188 148 177 159 151 Reordering of NBOs for storage: 154 144 142 156 163 191 176 189 150 162 Reordering of NBOs for storage: 165 136 168 167 166 139 137 138 80 109 Reordering of NBOs for storage: 112 78 103 14 46 105 44 72 12 71 Reordering of NBOs for storage: 74 83 114 106 37 6 8 40 38 49 Reordering of NBOs for storage: 5 17 42 84 116 76 107 53 10 18 Reordering of NBOs for storage: 52 95 96 50 21 87 128 127 118 86 Reordering of NBOs for storage: 20 30 62 119 29 61 70 69 4 3 Reordering of NBOs for storage: 79 111 82 113 77 108 45 13 43 16 Reordering of NBOs for storage: 11 48 97 59 99 57 58 98 102 100 Reordering of NBOs for storage: 101 55 120 134 27 93 24 132 133 23 Reordering of NBOs for storage: 122 36 25 54 121 56 26 92 22 91 Reordering of NBOs for storage: 34 51 35 131 68 125 129 130 88 123 Reordering of NBOs for storage: 90 89 67 94 66 31 126 124 63 32 Reordering of NBOs for storage: 33 65 64 28 85 117 19 60 196 195 Reordering of NBOs for storage: 1 193 81 110 73 104 115 75 15 47 Reordering of NBOs for storage: 7 41 9 39 2 1450 1521 1552 1529 1558 Reordering of NBOs for storage: 1563 1455 1523 1487 1463 1495 1489 194 1457 1449 Reordering of NBOs for storage: 1451 1452 1518 1517 1543 1544 1576 1566 1501 1575 Reordering of NBOs for storage: 1468 1478 1567 1535 1534 1469 1510 1500 1477 1509 Reordering of NBOs for storage: 1507 1547 1549 1546 1475 1548 1570 1502 1541 1506 Reordering of NBOs for storage: 1582 1581 1470 1577 1536 1483 1540 1474 1505 1516 Reordering of NBOs for storage: 1484 1532 1515 1479 1578 1569 1537 1471 1573 1511 Reordering of NBOs for storage: 1473 1480 1539 1512 1555 1503 1514 1571 1564 1499 Reordering of NBOs for storage: 1498 1545 1466 1458 1524 1490 1482 1580 1550 1504 Reordering of NBOs for storage: 1472 1568 1572 1527 1559 1542 1538 1530 1579 1525 Reordering of NBOs for storage: 1461 1493 1556 1561 1481 1513 1533 1467 1464 1491 Reordering of NBOs for storage: 1496 1459 1574 1565 1508 1476 1553 1551 1520 1519 Reordering of NBOs for storage: 1486 1453 1485 1531 1454 1554 1562 1522 1465 1488 Reordering of NBOs for storage: 1526 1497 1456 1528 1560 1557 1460 1492 1462 1494 Reordering of NBOs for storage: 197 908 924 585 1225 300 1209 601 901 284 Reordering of NBOs for storage: 323 1186 277 947 624 578 1248 608 514 1202 Reordering of NBOs for storage: 815 698 1345 307 1138 782 1232 1044 387 1016 Reordering of NBOs for storage: 931 885 481 198 1049 420 1105 665 688 1406 Reordering of NBOs for storage: 1439 1350 721 1011 1133 693 1401 810 787 397 Reordering of NBOs for storage: 199 777 476 1355 486 828 830 425 1021 1411 Reordering of NBOs for storage: 827 1115 703 792 1082 402 1026 392 204 1317 Reordering of NBOs for storage: 1416 491 820 458 1294 759 430 1383 704 993 Reordering of NBOs for storage: 1322 1054 988 519 1444 1289 369 954 201 1110 Reordering of NBOs for storage: 726 1434 1083 261 453 403 206 731 1327 1295 Reordering of NBOs for storage: 543 754 670 793 1077 1027 760 459 492 1384 Reordering of NBOs for storage: 202 364 562 994 1417 1116 509 1100 671 1168 Reordering of NBOs for storage: 330 826 370 242 1255 1084 738 1312 673 1328 Reordering of NBOs for storage: 1378 1028 1117 849 404 1150 460 437 205 1119 Reordering of NBOs for storage: 1296 705 493 1143 736 1059 970 1271 1418 995 Reordering of NBOs for storage: 346 1385 435 794 867 761 647 631 1360 831 Reordering of NBOs for storage: 1331 848 347 672 1060 436 630 866 648 971 Reordering of NBOs for storage: 203 1361 1256 1061 737 224 765 1329 1273 374 Reordering of NBOs for storage: 972 632 331 938 1193 243 371 1272 348 464 Reordering of NBOs for storage: 462 868 1149 372 1362 226 649 207 1387 997 Reordering of NBOs for storage: 763 1169 708 1167 999 996 955 1386 545 526 Reordering of NBOs for storage: 1424 1118 329 706 1420 1254 1330 1086 1389 832 Reordering of NBOs for storage: 1302 953 268 497 675 798 1422 1300 244 569 Reordering of NBOs for storage: 709 1089 525 762 495 561 461 544 373 260 Reordering of NBOs for storage: 223 527 674 405 892 1253 1090 1332 1174 407 Reordering of NBOs for storage: 208 494 328 1419 629 336 1185 1085 865 1297 Reordering of NBOs for storage: 524 930 607 884 1148 306 1166 1031 225 1231 Reordering of NBOs for storage: 952 1032 241 825 1029 745 795 847 378 291 Reordering of NBOs for storage: 929 650 542 606 1369 1230 1184 560 883 259 Reordering of NBOs for storage: 305 1279 1151 906 1207 1121 282 583 1239 797 Reordering of NBOs for storage: 410 1208 907 1034 376 314 615 283 584 408 Reordering of NBOs for storage: 833 1298 979 829 850 1233 886 959 308 1069 Reordering of NBOs for storage: 677 609 351 592 1364 637 1334 230 1301 796 Reordering of NBOs for storage: 800 563 1261 1124 1393 1187 443 262 932 873 Reordering of NBOs for storage: 1284 1002 1154 500 444 740 1030 711 913 1390 Reordering of NBOs for storage: 229 411 1214 1299 1156 593 852 855 496 530 Reordering of NBOs for storage: 915 744 679 1421 1227 925 1216 602 1040 1000 Reordering of NBOs for storage: 248 903 1087 1204 302 279 580 1250 228 531 Reordering of NBOs for storage: 1217 289 690 375 812 1051 325 1324 1446 1314 Reordering of NBOs for storage: 768 1404 626 1014 980 1140 521 659 1102 822 Reordering of NBOs for storage: 1046 516 479 1436 780 934 1112 1320 710 1018 Reordering of NBOs for storage: 465 529 1056 1318 1135 1136 1447 511 1333 1144 Reordering of NBOs for storage: 1057 784 522 467 1113 974 1356 817 749 1023 Reordering of NBOs for storage: 428 1106 590 1348 789 1413 1145 1325 477 778 Reordering of NBOs for storage: 1012 949 732 724 823 406 1275 488 1441 422 Reordering of NBOs for storage: 729 1402 678 1357 1050 1063 388 723 431 438 Reordering of NBOs for storage: 728 433 1440 395 1407 432 854 1088 976 733 Reordering of NBOs for storage: 1017 1313 427 482 1065 816 1155 1146 783 426 Reordering of NBOs for storage: 1370 393 389 1045 423 701 399 515 727 1072 Reordering of NBOs for storage: 1107 1409 512 734 853 390 1153 1189 811 1134 Reordering of NBOs for storage: 713 689 1055 1139 565 1111 821 1047 1437 1103 Reordering of NBOs for storage: 421 1435 1358 1315 802 520 1353 483 510 813 Reordering of NBOs for storage: 1277 818 1122 352 888 394 549 1067 264 231 Reordering of NBOs for storage: 1366 484 1108 210 400 766 1336 478 779 973 Reordering of NBOs for storage: 1323 1235 653 1445 1319 722 707 1013 1101 1141 Reordering of NBOs for storage: 517 1120 1403 1408 790 1024 1274 1212 301 1442 Reordering of NBOs for storage: 588 489 263 1219 309 695 1347 439 699 1351 Reordering of NBOs for storage: 552 1352 1188 1052 1242 564 845 1414 926 696 Reordering of NBOs for storage: 764 1226 610 603 1123 1234 691 887 213 356 Reordering of NBOs for storage: 785 948 806 1019 998 310 1070 1346 611 532 Reordering of NBOs for storage: 218 651 1388 656 911 667 933 349 285 366 Reordering of NBOs for storage: 215 756 1291 278 990 1079 398 916 579 1363 Reordering of NBOs for storage: 655 894 287 1380 312 409 449 872 1036 1280 Reordering of NBOs for storage: 324 625 636 355 941 1152 746 839 1264 1335 Reordering of NBOs for storage: 875 1249 617 463 1267 586 1423 902 499 1203 Reordering of NBOs for storage: 694 1062 668 676 909 658 1068 455 271 446 Reordering of NBOs for storage: 851 358 253 216 1001 377 456 1080 712 1033 Reordering of NBOs for storage: 338 639 1210 1091 1292 666 249 367 487 757 Reordering of NBOs for storage: 840 1260 466 1022 1178 700 1381 1304 365 788 Reordering of NBOs for storage: 989 454 1412 613 742 1177 547 442 755 1425 Reordering of NBOs for storage: 1147 991 836 1211 960 1173 910 211 1391 927 Reordering of NBOs for storage: 1228 1290 767 604 643 303 1368 286 747 735 Reordering of NBOs for storage: 1078 587 505 513 835 957 904 528 1251 950 Reordering of NBOs for storage: 280 326 627 1205 890 581 920 1282 981 1237 Reordering of NBOs for storage: 634 357 227 554 434 566 1125 1058 252 1171 Reordering of NBOs for storage: 246 893 265 523 824 354 335 498 1448 570 Reordering of NBOs for storage: 1326 490 316 401 1281 791 814 429 1114 251 Reordering of NBOs for storage: 1258 1137 1196 1025 1415 1443 1015 652 391 1048 Reordering of NBOs for storage: 1405 1109 480 781 518 1372 1379 342 1053 702 Reordering of NBOs for storage: 819 870 1142 1438 485 773 983 878 697 501 Reordering of NBOs for storage: 1244 1410 1197 1359 977 725 1170 424 1020 964 Reordering of NBOs for storage: 692 1257 945 799 214 550 276 786 1321 618 Reordering of NBOs for storage: 956 743 353 869 936 546 966 928 445 1316 Reordering of NBOs for storage: 304 1229 350 605 1066 1104 396 571 1278 1371 Reordering of NBOs for storage: 1367 1191 1245 234 633 961 739 951 730 1206 Reordering of NBOs for storage: 212 319 905 898 1252 327 470 1354 281 582 Reordering of NBOs for storage: 628 318 1194 333 876 332 1276 1349 896 889 Reordering of NBOs for storage: 921 536 1337 963 978 472 1236 441 1201 771 Reordering of NBOs for storage: 940 245 834 612 1190 551 1220 415 1176 296 Reordering of NBOs for storage: 416 858 440 935 880 266 1392 775 1240 944 Reordering of NBOs for storage: 343 533 992 644 1160 962 967 1268 534 379 Reordering of NBOs for storage: 1162 238 508 577 1365 669 1129 1081 311 862 Reordering of NBOs for storage: 256 1163 838 567 1096 1181 654 539 975 548 Reordering of NBOs for storage: 557 1341 368 684 758 859 1428 457 1293 987 Reordering of NBOs for storage: 1338 1005 272 1382 473 1433 1306 270 1064 1038 Reordering of NBOs for storage: 273 623 640 918 1262 1286 809 1224 1308 1198 Reordering of NBOs for storage: 804 297 1094 1263 1132 874 1007 619 250 857 Reordering of NBOs for storage: 716 417 535 317 383 247 741 1426 235 1175 Reordering of NBOs for storage: 575 294 475 600 1158 315 946 638 418 209 Reordering of NBOs for storage: 537 450 299 255 1161 1394 293 1399 621 1395 Reordering of NBOs for storage: 860 1098 1340 471 715 719 923 339 361 1221 Reordering of NBOs for storage: 805 1130 504 474 660 1342 661 1213 776 856 Reordering of NBOs for storage: 359 1128 1311 912 1099 589 553 288 1004 555 Reordering of NBOs for storage: 942 681 1092 236 1126 382 1035 1010 1037 914 Reordering of NBOs for storage: 1043 597 774 414 1309 233 1243 290 591 232 Reordering of NBOs for storage: 879 687 750 337 1215 620 686 680 770 334 Reordering of NBOs for storage: 507 1157 657 1009 413 1432 1200 864 807 573 Reordering of NBOs for storage: 1400 384 803 1246 1076 541 506 683 772 451 Reordering of NBOs for storage: 1259 1039 380 720 1165 801 1303 386 900 1429 Reordering of NBOs for storage: 871 1427 895 1343 341 1376 1183 982 1006 1095 Reordering of NBOs for storage: 718 275 363 1270 240 635 882 502 1431 596 Reordering of NBOs for storage: 1266 385 419 1041 1396 1307 559 1008 1398 837 Reordering of NBOs for storage: 922 646 714 258 1131 1159 1093 969 1172 958 Reordering of NBOs for storage: 985 642 1344 1305 1222 469 751 1180 897 685 Reordering of NBOs for storage: 298 1071 641 1195 1179 340 345 254 556 861 Reordering of NBOs for storage: 1073 877 965 599 1265 538 663 1374 269 292 Reordering of NBOs for storage: 595 572 939 321 616 1373 917 1241 360 662 Reordering of NBOs for storage: 1285 322 574 447 1375 267 937 748 1287 313 Reordering of NBOs for storage: 1238 1218 448 1192 568 1283 614 237 891 752 Reordering of NBOs for storage: 984 594 1074 217 200 842 221 844 841 220 Reordering of NBOs for storage: 219 843 598 295 576 919 1223 320 622 274 Reordering of NBOs for storage: 1247 943 1199 899 1075 344 753 1288 1377 645 Reordering of NBOs for storage: 452 558 1182 986 1269 968 881 257 664 239 Reordering of NBOs for storage: 362 863 540 1164 1430 1003 1397 1310 1097 808 Reordering of NBOs for storage: 412 682 503 1042 717 1339 1127 769 381 468 Reordering of NBOs for storage: 222 846 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD LP LP Labels of output orbitals: BD LP BD BD BD BD BD BD BD BD BD BD BD BD BD BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* LP* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* Leave Link 607 at Wed Oct 9 00:47:46 2013, MaxMem= 2147483648 cpu: 299.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l9999.exe) 1\1\ RAL UV 1000-COLUMBUS\FOpt\RB97D\Gen\C48H68P2Sn1\KJI\09-Oct-2013\0 \\#p opt b97d/gen pseudo=read geom=checkpoint guess=read pop=(nboread, savenbo)\\DippSn\\0,1\Sn,-0.0693733866,-0.1488233351,0.0486763951\P,0. 0011097321,0.0161356531,2.6388519941\C,1.8808338122,0.0641030972,2.676 2112797\C,2.5008918575,1.2976250166,3.0306535507\C,3.8964580196,1.3627 173583,3.1282487452\H,4.3719555345,2.3018485773,3.401420646\C,4.689400 6587,0.2406340883,2.8966816025\H,5.7721137898,0.3039514483,2.996223144 2\C,4.08707386,-0.9572066035,2.5262941024\H,4.7056315036,-1.8309106879 ,2.3273540692\C,2.6951240772,-1.0659805041,2.3895770157\C,1.6828180066 ,2.5631912445,3.2659379228\H,0.6974883731,2.2500915607,3.6302557422\C, 1.4487058801,3.29852711,1.9306245411\H,2.4069072326,3.5879564405,1.477 6351881\H,0.8484877215,4.2046009886,2.0893795085\H,0.913242069,2.65694 9606,1.2173812409\C,2.2716754143,3.5219684724,4.3148980175\H,2.5005966 554,2.9942414453,5.2496984372\H,1.5449335264,4.3166987636,4.5310537588 \H,3.1910134161,4.0062037246,3.9582783059\C,2.1520109153,-2.4139884128 ,1.925321137\H,1.0788665013,-2.3157992235,1.7635457896\C,2.3482487306, -3.5017745208,2.9988505836\H,3.4173654229,-3.644782408,3.2093207806\H, 1.9358828357,-4.458067913,2.6489526133\H,1.8399865847,-3.2268048323,3. 9288146182\C,2.7719408786,-2.847321855,0.5808744931\H,2.6267469933,-2. 0759178362,-0.1870801901\H,2.2994928082,-3.7772339512,0.2347470628\H,3 .8494921336,-3.0317151913,0.6794490542\C,-0.3604548732,-1.5132605215,3 .65846153\C,-1.0155995781,-2.6865682337,3.1922731515\C,-1.2143260564,- 3.7600303949,4.0719494648\H,-1.7158888477,-4.6554486146,3.7125310369\C ,-0.7751690846,-3.7104054624,5.3917111477\H,-0.924477347,-4.562172137, 6.05348074\C,-0.1539988636,-2.5558604298,5.8554525044\H,0.1825564234,- 2.5022943503,6.8892788676\C,0.0434536169,-1.4453300526,5.0239595965\C, 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067041298,-0.3457358758\H,-4.3643193738,-0.8382773322,-0.6249240876\C, -6.0706894351,0.0071559986,-1.6321505632\H,-7.0559096128,0.421381013,- 1.3763502386\H,-6.2255311958,-0.8650770748,-2.2813139982\H,-5.51052105 87,0.7605860483,-2.1936296743\C,-6.1185946509,-1.5086815645,0.39023548 23\H,-5.6437997758,-1.7728076538,1.3413243181\H,-6.1692287269,-2.40892 77707,-0.2375116324\H,-7.1479404043,-1.1866458159,0.5955428634\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-2555.4214606\RMSD=1.852e-09\RMSF=3.17 9e-06\Dipole=-0.4309719,-0.1291902,-0.3218409\Quadrupole=-0.7776894,3. 1521979,-2.3745085,0.5651264,3.2483501,3.0474221\PG=C01 [X(C48H68P2Sn1 )]\\@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 5 days 11 hours 34 minutes 27.3 seconds. File lengths (MBytes): RWF= 1457 Int= 0 D2E= 0 Chk= 171 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 9 00:47:51 2013.